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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Sat Jan 25 13:31:17 2020
Host name : nazare054.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/N2/QZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVQZ
N2/Scan
Dalton Run w/o symmetry
AtomTypes=1 Charge=0 Cartesian
Charge=7.0 Atoms=2
N 0.0000000 0.0000000000 0.000
N 0.00000000 0.0000000000 2.800
*******************************************************************
*********** 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 1.40000000 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 1.4000000000
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.4000000000
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: 1.481696 0.000000
Max interatomic separation is 1.4817 Angstrom ( 2.8000 Bohr)
between atoms 2 and 1, "N _2" and "N _1".
Min YX interatomic separation is 1.4817 Angstrom ( 2.8000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: N _2 N _1 1.481696
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 15.371340 0.000000 1.000000 0.000000
IC 15.371340 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 32878.01 MHz ( 1.096692 cm-1)
@ Nuclear repulsion energy : 17.500000000000 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 2.24 seconds
Total CPU time used in HERMIT: 2.42 seconds
Total wall time used in HERMIT: 0.61 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3 3 3 3 3
NCCEXCI for triplet: 3 3 3 3 3 3 3 3
*** Output from Huckel module :
Using EWMO model: F
Using EHT model: T
Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0
Huckel EHT eigenvalues for symmetry : 1
-15.672362 -1.218616 -0.531942
Huckel EHT eigenvalues for symmetry : 2
-0.590755
Huckel EHT eigenvalues for symmetry : 3
-0.590755
Huckel EHT eigenvalues for symmetry : 5
-15.673619 -0.856611 -0.324449
Huckel EHT eigenvalues for symmetry : 6
-0.426645
Huckel EHT eigenvalues for symmetry : 7
-0.426645
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Sat Jan 25 13:31:17 2020
Host name : nazare054.cluster
Title lines from ".mol" input file:
N2/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EHT " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 14
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 8 (point group: D2h)
@ Reference state symmetry 1 (irrep name : Ag )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
@ | Ag B3u B2u B1g B1u B2g B3g Au
--- | --- --- --- --- --- --- --- ---
@ Total number of orbitals 140 | 30 16 16 8 30 16 16 8
@ Number of basis functions 140 | 30 16 16 8 30 16 16 8
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 7 | 3 1 1 0 2 0 0 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 14 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 0.24 seconds
WALL time used in FORMSUP is 0.20 seconds
@ 1 -108.576140259 1.91D+00 -1.09D+02 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.012957
@ MULPOP N _1 0.00; N _2 0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -108.719171320 3.29D-01 -1.43D-01 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.010622
@ MULPOP N _1 -0.00; N _2 -0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -108.724622835 7.59D-02 -5.45D-03 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011918
@ MULPOP N _1 -0.00; N _2 -0.00;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -108.725162779 1.57D-02 -5.40D-04 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011320
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 5 -108.725189117 3.39D-03 -2.63D-05 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011435
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 6 -108.725190448 5.14D-04 -1.33D-06 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011399
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 7 -108.725190474 5.22D-05 -2.67D-08 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011402
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 8 -108.725190475 8.43D-06 -3.11D-10 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011401
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 9 -108.725190475 9.23D-07 -9.02D-12 3 1 1 0 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -108.725190474799 9.23D-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 -15.78463496 -1.24315494 -0.58436673 0.26755143 0.40946533
0.77599448 1.13189966 1.25683483 1.59057509 2.44157782
2.81266039 2.92839397 2.96279463 3.21200800 4.05158262
6.39109759 6.67535972 7.09225337 7.11039064 8.76398847
8.79233673 8.86821984 9.40488111
2 B3u -0.49370561 0.37684903 0.90823522 1.36147032 2.49597220
2.53211630 3.13827972 3.31412897 6.82033537 6.90793312
8.61805694 8.70510364 9.00075285 9.40731914 10.78400087
25.84141458
3 B2u -0.49370561 0.37684903 0.90823522 1.36147032 2.49597220
2.53211630 3.13827972 3.31412897 6.82033537 6.90793312
8.61805694 8.70510364 9.00075285 9.40731914 10.78400087
25.84141458
4 B1g 0.77599448 2.44157782 2.92839397 6.67535972 7.09225337
8.76398847 8.86821984 10.53863248
5 B1u -15.78382503 -0.88828528 0.23838142 0.41727799 0.57716632
1.04982109 1.22342607 1.41427707 2.69181272 2.89699952
3.03863082 3.11123940 3.27317302 4.55053957 5.23087483
6.82937476 7.14996617 7.86907667 7.97813850 8.85971600
9.11784741 9.28062153
6 B2g 0.00692983 0.46775817 1.33715551 1.56352046 2.78400917
3.15443861 3.31317288 4.09298854 7.37518759 8.38696838
8.62132433 8.81467985 9.23822981 10.42682558 13.86482093
26.07325826
7 B3g 0.00692983 0.46775817 1.33715551 1.56352046 2.78400917
3.15443861 3.31317288 4.09298854 7.37518759 8.38696838
8.62132433 8.81467985 9.23822981 10.42682558 13.86482093
26.07325826
8 Au 1.04982109 3.03863082 3.27317302 7.14996617 7.97813850
9.11784741 9.28062153 11.13397921
E(LUMO) : 0.00692983 au (symmetry 6)
- E(HOMO) : -0.49370561 au (symmetry 3)
------------------------------------------
gap : 0.50063545 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.547 0.276
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -108.725190474799
@ Nuclear repulsion: 17.500000000000
@ Electronic energy: -126.225190474799
@ Final gradient norm: 0.000000922762
Date and time (Linux) : Sat Jan 25 13:31:18 2020
Host name : nazare054.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 25Jan20 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (Ag )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :s 0.7087 -0.0070 0.0035 0.0906 -0.0098 0.0000 0.2226
2 N :s 0.0052 0.6399 0.2175 0.0878 -0.0264 0.0000 1.3153
3 N :s 0.0014 0.0066 -0.0121 -0.7875 0.1458 0.0000 -1.9654
4 N :s -0.0058 -0.0188 0.0165 -0.2374 0.0941 -0.0000 1.5596
5 N :s -0.0028 -0.0710 0.1396 3.2226 -0.3294 -0.0000 3.8059
6 N :pz -0.0095 -0.1679 0.6716 -0.1123 -0.2148 0.0000 0.0422
7 N :pz 0.0052 0.0004 -0.0100 0.1108 0.8605 -0.0000 -0.3329
8 N :pz 0.0055 0.0159 -0.0153 -0.5321 -3.6877 0.0000 1.3185
9 N :pz 0.0023 0.0278 -0.0376 0.1739 1.6030 -0.0000 -0.5629
10 N :dxx -0.0006 0.0011 0.0010 -0.0300 0.0035 0.0799 -0.0801
11 N :dyy -0.0006 0.0011 0.0010 -0.0300 0.0035 -0.0799 -0.0801
12 N :dzz -0.0009 0.0033 -0.0020 -0.0302 0.0044 0.0000 -0.0422
13 N :dxx 0.0016 -0.0056 0.0009 -0.0522 -0.0022 -0.3576 -0.0962
14 N :dyy 0.0016 -0.0056 0.0009 -0.0522 -0.0022 0.3576 -0.0962
15 N :dzz 0.0029 0.0034 -0.0116 -0.0640 0.0474 -0.0000 -0.2462
16 N :dxx 0.0004 -0.0008 -0.0071 -0.5836 0.1354 0.3540 -1.3583
17 N :dyy 0.0004 -0.0008 -0.0071 -0.5836 0.1354 -0.3540 -1.3583
18 N :dzz 0.0004 0.0099 -0.0207 -0.5925 0.0981 0.0000 -1.0066
19 N :fxxz -0.0003 -0.0000 0.0000 0.0037 0.0236 -0.0008 -0.0068
20 N :fyyz -0.0003 -0.0000 0.0000 0.0037 0.0236 0.0008 -0.0068
21 N :fzzz -0.0002 -0.0007 0.0008 0.0037 0.0185 0.0000 -0.0051
22 N :fxxz -0.0002 0.0005 -0.0018 0.0502 0.3988 -0.0018 -0.1492
23 N :fyyz -0.0002 0.0005 -0.0018 0.0502 0.3988 0.0018 -0.1492
24 N :fzzz -0.0003 -0.0026 0.0011 0.0582 0.3973 -0.0000 -0.1436
25 N :g500 -0.0002 0.0005 -0.0000 -0.0090 0.0017 0.0338 -0.0255
26 N :g500 -0.0003 0.0009 -0.0001 -0.0180 0.0033 0.0000 -0.0510
27 N :g500 -0.0005 0.0007 0.0002 -0.0172 0.0039 0.0335 -0.0400
28 N :g500 -0.0002 0.0005 -0.0000 -0.0090 0.0017 -0.0338 -0.0255
29 N :g500 -0.0005 0.0007 0.0002 -0.0172 0.0039 -0.0335 -0.0400
30 N :g500 -0.0003 0.0007 -0.0003 -0.0086 0.0008 0.0000 -0.0125
Orbital 8 9 10 11 12 13
1 N :s -0.0812 -0.0372 0.0000 -0.0021 0.0000 0.4148
2 N :s -0.5401 -0.2378 0.0000 0.2482 0.0000 0.9584
3 N :s 0.6466 0.5590 0.0000 0.3657 -0.0000 -5.2592
4 N :s -1.3094 -1.7394 -0.0000 -1.2529 0.0000 8.3267
5 N :s -0.4718 0.1088 -0.0000 0.4237 0.0000 3.0496
6 N :pz -0.3790 0.5516 -0.0000 -0.5203 0.0000 -0.0738
7 N :pz -1.4977 2.2599 -0.0000 -0.0768 0.0000 -0.1274
8 N :pz 6.5011 -8.5325 -0.0000 0.8585 -0.0000 0.3342
9 N :pz -1.2942 0.4391 -0.0000 -0.3100 -0.0000 -0.0582
10 N :dxx -0.0042 -0.0189 0.0423 -0.0390 -0.1842 -0.1706
11 N :dyy -0.0042 -0.0189 -0.0423 -0.0390 0.1842 -0.1706
12 N :dzz 0.0716 0.0692 -0.0000 0.0863 -0.0000 -0.1547
13 N :dxx 0.1557 0.1870 -0.2610 0.4565 1.2794 -0.3371
14 N :dyy 0.1557 0.1870 0.2610 0.4565 -1.2794 -0.3371
15 N :dzz -0.1623 -0.1973 -0.0000 -0.7767 0.0000 -0.5179
16 N :dxx 0.0391 -0.0444 0.1064 -0.2800 -0.2765 -1.4474
17 N :dyy 0.0391 -0.0444 -0.1064 -0.2800 0.2765 -1.4474
18 N :dzz 0.7983 0.6697 0.0000 0.4384 -0.0000 -1.4721
19 N :fxxz -0.0405 0.0518 -0.0321 -0.0041 -0.0062 0.0022
20 N :fyyz -0.0405 0.0518 0.0321 -0.0041 0.0062 0.0022
21 N :fzzz -0.0319 0.0449 0.0000 0.0041 -0.0000 0.0054
22 N :fxxz -0.6874 1.0014 0.3240 -0.0742 0.0557 -0.0770
23 N :fyyz -0.6874 1.0014 -0.3240 -0.0742 -0.0557 -0.0770
24 N :fzzz -0.7045 1.0234 0.0000 -0.0115 0.0000 0.0081
25 N :g500 -0.0020 -0.0067 0.0196 -0.0179 -0.0890 -0.0562
26 N :g500 -0.0040 -0.0135 0.0000 -0.0358 -0.0000 -0.1124
27 N :g500 0.0155 0.0187 0.0183 0.0084 -0.0838 -0.1057
28 N :g500 -0.0020 -0.0067 -0.0196 -0.0179 0.0890 -0.0562
29 N :g500 0.0155 0.0187 -0.0183 0.0084 0.0838 -0.1057
30 N :g500 0.0232 0.0250 0.0000 0.0386 -0.0000 -0.0508
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :px 0.6175 0.3404 0.1674 -0.7934 0.2210 -0.0000 -0.7186
2 N :px -0.0011 -0.8127 -0.1714 -2.3217 -0.2343 0.0000 2.0785
3 N :px -0.0361 3.5375 0.7747 9.5095 1.0431 0.0000 -9.1244
4 N :px 0.0333 -1.1858 -0.1449 -0.8049 -0.1839 0.0000 0.8130
5 N :dxz -0.0042 -0.0184 0.1405 -0.0022 -0.2454 -0.0000 -0.0569
6 N :dxz -0.0070 0.0751 -0.5907 0.0254 1.6556 0.0000 0.4552
7 N :dxz -0.0296 -0.0485 0.6904 0.0916 -0.4457 -0.0000 -0.1482
8 N :fxxx 0.0005 -0.0222 -0.0033 -0.0570 -0.0158 0.0159 0.0768
9 N :fxyy 0.0005 -0.0222 -0.0033 -0.0570 -0.0158 -0.0476 0.0768
10 N :fxzz 0.0010 -0.0200 -0.0081 -0.0533 0.0089 0.0000 0.0809
11 N :fxxx 0.0033 -0.3814 -0.0804 -1.0668 -0.0915 -0.1470 1.3275
12 N :fxyy 0.0033 -0.3814 -0.0804 -1.0668 -0.0915 0.4409 1.3275
13 N :fxzz 0.0080 -0.3814 -0.0616 -1.0783 -0.4243 -0.0000 1.2681
14 N :g500 -0.0005 -0.0070 0.0563 -0.0012 -0.1135 0.0021 -0.0298
15 N :g500 -0.0005 -0.0070 0.0563 -0.0012 -0.1135 -0.0063 -0.0298
16 N :g500 -0.0012 -0.0090 0.0569 -0.0040 -0.1203 -0.0000 -0.0243
Orbital 8 9 10 11
1 N :px 0.0320 -0.2766 -0.0000 -4.1272
2 N :px -0.2560 -0.1062 0.0000 0.5925
3 N :px 0.9875 1.1685 0.0000 5.2893
4 N :px -0.0365 -0.0126 0.0000 0.8354
5 N :dxz -0.2336 -0.1772 -0.0000 0.2197
6 N :dxz 1.7385 1.2285 0.0000 -0.8670
7 N :dxz -0.5035 -0.1425 -0.0000 0.0713
8 N :fxxx -0.0015 -0.0385 -0.0037 0.1550
9 N :fxyy -0.0015 -0.0385 0.0111 0.1550
10 N :fxzz -0.0364 0.1181 0.0000 0.0441
11 N :fxxx -0.2556 -0.1300 -0.0064 -0.5288
12 N :fxyy -0.2556 -0.1300 0.0193 -0.5288
13 N :fxzz 0.1838 -0.2029 -0.0000 -0.4676
14 N :g500 -0.1149 0.0245 -0.1417 0.0895
15 N :g500 -0.1149 0.0245 0.4250 0.0895
16 N :g500 -0.0897 -0.3154 -0.0000 0.0875
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :py 0.6175 0.3404 0.1674 -0.7934 0.2210 -0.0000 -0.7186
2 N :py -0.0011 -0.8127 -0.1714 -2.3217 -0.2343 0.0000 2.0785
3 N :py -0.0361 3.5375 0.7747 9.5095 1.0431 0.0000 -9.1244
4 N :py 0.0333 -1.1858 -0.1449 -0.8049 -0.1839 0.0000 0.8130
5 N :dyz -0.0042 -0.0184 0.1405 -0.0022 -0.2454 -0.0000 -0.0569
6 N :dyz -0.0070 0.0751 -0.5907 0.0254 1.6556 0.0000 0.4552
7 N :dyz -0.0296 -0.0485 0.6904 0.0916 -0.4457 -0.0000 -0.1482
8 N :fxxy 0.0005 -0.0222 -0.0033 -0.0570 -0.0158 -0.0476 0.0768
9 N :fyyy 0.0005 -0.0222 -0.0033 -0.0570 -0.0158 0.0159 0.0768
10 N :fyzz 0.0010 -0.0200 -0.0081 -0.0533 0.0089 0.0000 0.0809
11 N :fxxy 0.0033 -0.3814 -0.0804 -1.0668 -0.0915 0.4409 1.3275
12 N :fyyy 0.0033 -0.3814 -0.0804 -1.0668 -0.0915 -0.1470 1.3275
13 N :fyzz 0.0080 -0.3814 -0.0616 -1.0783 -0.4243 -0.0000 1.2681
14 N :g500 -0.0005 -0.0070 0.0563 -0.0012 -0.1135 -0.0063 -0.0298
15 N :g500 -0.0005 -0.0070 0.0563 -0.0012 -0.1135 0.0021 -0.0298
16 N :g500 -0.0012 -0.0090 0.0569 -0.0040 -0.1203 -0.0000 -0.0243
Orbital 8 9 10 11
1 N :py 0.0320 -0.2766 -0.0000 -4.1272
2 N :py -0.2560 -0.1062 0.0000 0.5925
3 N :py 0.9875 1.1685 0.0000 5.2893
4 N :py -0.0365 -0.0126 0.0000 0.8354
5 N :dyz -0.2336 -0.1772 -0.0000 0.2197
6 N :dyz 1.7385 1.2285 0.0000 -0.8670
7 N :dyz -0.5035 -0.1425 -0.0000 0.0713
8 N :fxxy -0.0015 -0.0385 0.0111 0.1550
9 N :fyyy -0.0015 -0.0385 -0.0037 0.1550
10 N :fyzz -0.0364 0.1181 0.0000 0.0441
11 N :fxxy -0.2556 -0.1300 0.0193 -0.5288
12 N :fyyy -0.2556 -0.1300 -0.0064 -0.5288
13 N :fyzz 0.1838 -0.2029 -0.0000 -0.4676
14 N :g500 -0.1149 0.0245 0.4250 0.0895
15 N :g500 -0.1149 0.0245 -0.1417 0.0895
16 N :g500 -0.0897 -0.3154 -0.0000 0.0875
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :dxy 0.1599 0.0845 0.3685 -0.1836 0.0000 -0.6332 2.3699
2 N :dxy -0.7152 -0.5221 -2.5587 0.6928 -0.0000 2.2789 -8.7512
3 N :dxy 0.7079 0.2128 0.5530 -0.0416 0.0000 -0.2098 0.6737
4 N :fxyz -0.0016 -0.0643 0.0123 -0.0295 -0.0000 0.7968 0.2228
5 N :fxyz -0.0036 0.6480 -0.1114 0.0899 0.0000 -0.3227 -0.1045
6 N :g500 0.0677 0.0392 0.1779 -0.1485 0.2037 -0.2266 0.8729
7 N :g500 0.0677 0.0392 0.1779 -0.1485 -0.2037 -0.2266 0.8729
8 N :g500 0.0670 0.0365 0.1677 0.3604 0.0000 -0.2399 0.9281
Orbital 8
1 N :dxy -2.3261
2 N :dxy 14.0560
3 N :dxy -0.7492
5 N :fxyz 0.0134
6 N :g500 -1.5550
7 N :g500 -1.5550
8 N :g500 -1.5787
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :s 0.7088 -0.0026 0.0284 -0.0688 0.0685 -0.0000 0.1649
2 N :s 0.0049 0.6959 -0.2362 -0.3724 0.0162 -0.0000 0.9113
3 N :s 0.0014 0.0127 -0.1068 0.4940 -1.1045 0.0000 -0.9922
4 N :s -0.0045 0.0126 -0.1913 0.6921 -1.4098 0.0000 -0.4419
5 N :s -0.0030 -0.0119 -1.6205 -2.9751 13.5952 -0.0000 0.7526
6 N :pz -0.0092 0.2180 0.3764 0.6727 0.2957 -0.0000 0.6782
7 N :pz 0.0061 -0.0031 0.1294 -0.0949 -0.2575 0.0000 0.2361
8 N :pz 0.0012 -0.0185 -0.4343 0.3345 0.8529 -0.0000 -0.2442
9 N :pz 0.0021 -0.0189 1.8766 -0.3895 -4.9823 0.0000 1.3319
10 N :dxx -0.0006 0.0023 -0.0077 0.0170 -0.0341 0.0808 -0.0356
11 N :dyy -0.0006 0.0023 -0.0077 0.0170 -0.0341 -0.0808 -0.0356
12 N :dzz -0.0009 0.0017 -0.0170 0.0316 -0.0094 0.0000 -0.0836
13 N :dxx 0.0015 -0.0015 -0.0254 0.0439 -0.0471 -0.3608 -0.1257
14 N :dyy 0.0015 -0.0015 -0.0254 0.0439 -0.0471 0.3608 -0.1257
15 N :dzz 0.0032 -0.0067 0.0549 -0.0027 -0.1774 -0.0000 0.1235
16 N :dxx 0.0005 0.0045 -0.0504 0.4113 -1.1434 0.4677 -0.6307
17 N :dyy 0.0005 0.0045 -0.0504 0.4113 -1.1434 -0.4677 -0.6307
18 N :dzz 0.0011 0.0014 -0.3239 0.7427 -0.5232 0.0000 -1.8809
19 N :fxxz -0.0002 0.0001 0.0062 -0.0056 -0.0082 0.0002 0.0142
20 N :fyyz -0.0002 0.0001 0.0062 -0.0056 -0.0082 -0.0002 0.0142
22 N :fxxz 0.0002 0.0008 0.0634 -0.0504 -0.0993 0.0032 0.1303
23 N :fyyz 0.0002 0.0008 0.0634 -0.0504 -0.0993 -0.0032 0.1303
24 N :fzzz 0.0000 0.0009 0.1013 -0.0886 -0.1891 0.0000 0.2654
25 N :g500 -0.0001 0.0005 -0.0006 0.0044 -0.0131 0.0329 -0.0073
26 N :g500 -0.0003 0.0009 -0.0011 0.0088 -0.0262 0.0000 -0.0145
27 N :g500 -0.0004 0.0010 -0.0062 0.0138 -0.0165 0.0336 -0.0335
28 N :g500 -0.0001 0.0005 -0.0006 0.0044 -0.0131 -0.0329 -0.0073
29 N :g500 -0.0004 0.0010 -0.0062 0.0138 -0.0165 -0.0336 -0.0335
30 N :g500 -0.0003 0.0006 -0.0087 0.0120 0.0039 0.0000 -0.0373
Orbital 8 9 10 11 12
1 N :s 0.1717 0.0410 0.0323 0.0000 0.3967
2 N :s 1.0761 0.2197 0.1227 0.0000 0.9176
3 N :s -2.4655 -1.0045 1.9093 -0.0000 -6.1299
4 N :s 1.2555 -1.2669 -3.9955 0.0000 8.6349
5 N :s 13.9047 1.0095 -7.0154 0.0000 8.8665
6 N :pz -0.2971 -0.2509 -0.5289 0.0000 -0.1854
7 N :pz -0.1750 -4.5977 0.1324 -0.0000 0.3351
8 N :pz -0.0878 19.4165 1.0886 0.0000 -2.1323
9 N :pz -4.1585 0.0382 3.0457 -0.0000 -1.6566
10 N :dxx -0.0741 -0.0059 0.0240 -0.1518 -0.1688
11 N :dyy -0.0741 -0.0059 0.0240 0.1518 -0.1688
12 N :dzz -0.0127 -0.0539 -0.0768 -0.0000 -0.1582
13 N :dxx -0.1207 -0.1294 -0.0645 1.1379 -0.4097
14 N :dyy -0.1207 -0.1294 -0.0645 -1.1379 -0.4097
15 N :dzz -0.3907 0.1362 0.8422 0.0000 -0.5947
16 N :dxx -2.0470 -0.6516 0.9751 -0.3331 -2.1542
17 N :dyy -2.0470 -0.6516 0.9751 0.3331 -2.1542
18 N :dzz -0.4243 -2.3912 -1.2464 -0.0000 -1.3942
19 N :fxxz -0.0071 -0.1026 0.0283 0.0061 0.0168
20 N :fyyz -0.0071 -0.1026 0.0283 -0.0061 0.0168
21 N :fzzz 0.0041 -0.0858 -0.0004 -0.0000 0.0186
22 N :fxxz -0.0553 -1.6915 0.1962 -0.0763 0.2508
23 N :fyyz -0.0553 -1.6915 0.1962 0.0763 0.2508
24 N :fzzz -0.2201 -2.0202 0.6828 -0.0000 0.1440
25 N :g500 -0.0285 -0.0045 0.0240 -0.0711 -0.0590
26 N :g500 -0.0571 -0.0089 0.0479 -0.0000 -0.1181
27 N :g500 -0.0351 -0.0160 -0.0011 -0.0770 -0.1148
28 N :g500 -0.0285 -0.0045 0.0240 0.0711 -0.0590
29 N :g500 -0.0351 -0.0160 -0.0011 0.0770 -0.1148
30 N :g500 0.0078 -0.0199 -0.0663 -0.0000 -0.0435
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :px 0.6733 -0.4188 0.4684 -0.5746 0.0000 -0.4355 0.5917
2 N :px 0.0625 0.9156 1.0329 -2.6789 -0.0000 1.3721 -2.3897
3 N :px -0.3029 -3.9623 -4.2724 10.9149 -0.0000 -6.0599 10.1803
4 N :px 0.3056 1.9941 1.3131 -0.8102 -0.0000 1.1323 -0.6027
5 N :dxz 0.0001 -0.0129 -0.1227 -0.0755 0.0000 -0.1440 -0.1061
6 N :dxz 0.0132 0.0767 0.5492 0.3599 -0.0000 1.3542 1.0487
7 N :dxz 0.0099 -0.0764 -1.3645 -1.0612 -0.0000 -1.0666 -1.2198
8 N :fxxx 0.0022 0.0232 0.0277 -0.0587 0.0154 0.0560 -0.0679
9 N :fxyy 0.0022 0.0232 0.0277 -0.0587 -0.0462 0.0560 -0.0679
10 N :fxzz 0.0014 0.0225 0.0154 -0.0655 0.0000 0.0290 -0.0991
11 N :fxxx 0.0335 0.4178 0.4747 -1.1895 -0.1575 0.8458 -1.3988
12 N :fxyy 0.0335 0.4178 0.4747 -1.1895 0.4724 0.8458 -1.3988
13 N :fxzz 0.0317 0.4320 0.5491 -1.1748 0.0000 1.1135 -1.0292
14 N :g500 -0.0004 -0.0050 -0.0421 -0.0273 -0.0017 -0.0582 -0.0408
15 N :g500 -0.0004 -0.0050 -0.0421 -0.0273 0.0052 -0.0582 -0.0408
16 N :g500 -0.0005 -0.0079 -0.0527 -0.0287 0.0000 -0.0849 -0.0583
Orbital 8 9 10
1 N :px -0.1589 0.0000 0.9305
2 N :px -0.6694 0.0000 -0.0785
3 N :px 2.7876 -0.0000 -1.3463
4 N :px 0.2128 -0.0000 -0.4482
5 N :dxz -0.0387 0.0000 0.8201
6 N :dxz -0.2109 -0.0000 -2.2990
7 N :dxz -1.2564 0.0000 0.7574
8 N :fxxx 0.0059 0.0112 -0.0127
9 N :fxyy 0.0059 -0.0337 -0.0127
10 N :fxzz -0.0707 -0.0000 -0.1122
11 N :fxxx -0.3923 0.0034 0.1324
12 N :fxyy -0.3923 -0.0101 0.1324
13 N :fxzz 0.6639 0.0000 -0.1341
14 N :g500 -0.0211 -0.1467 0.0663
15 N :g500 -0.0211 0.4402 0.0663
16 N :g500 -0.0044 0.0000 0.4342
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :py 0.6733 -0.4188 0.4684 -0.5746 0.0000 -0.4355 0.5917
2 N :py 0.0625 0.9156 1.0329 -2.6789 0.0000 1.3721 -2.3897
3 N :py -0.3029 -3.9623 -4.2724 10.9149 -0.0000 -6.0599 10.1803
4 N :py 0.3056 1.9941 1.3131 -0.8102 0.0000 1.1323 -0.6027
5 N :dyz 0.0001 -0.0129 -0.1227 -0.0755 0.0000 -0.1440 -0.1061
6 N :dyz 0.0132 0.0767 0.5492 0.3599 -0.0000 1.3542 1.0487
7 N :dyz 0.0099 -0.0764 -1.3645 -1.0612 0.0000 -1.0666 -1.2198
8 N :fxxy 0.0022 0.0232 0.0277 -0.0587 -0.0462 0.0560 -0.0679
9 N :fyyy 0.0022 0.0232 0.0277 -0.0587 0.0154 0.0560 -0.0679
10 N :fyzz 0.0014 0.0225 0.0154 -0.0655 0.0000 0.0290 -0.0991
11 N :fxxy 0.0335 0.4178 0.4747 -1.1895 0.4724 0.8458 -1.3988
12 N :fyyy 0.0335 0.4178 0.4747 -1.1895 -0.1575 0.8458 -1.3988
13 N :fyzz 0.0317 0.4320 0.5491 -1.1748 0.0000 1.1135 -1.0292
14 N :g500 -0.0004 -0.0050 -0.0421 -0.0273 0.0052 -0.0582 -0.0408
15 N :g500 -0.0004 -0.0050 -0.0421 -0.0273 -0.0017 -0.0582 -0.0408
16 N :g500 -0.0005 -0.0079 -0.0527 -0.0287 0.0000 -0.0849 -0.0583
Orbital 8 9 10
1 N :py -0.1589 -0.0000 0.9305
2 N :py -0.6694 0.0000 -0.0785
3 N :py 2.7876 0.0000 -1.3463
4 N :py 0.2128 -0.0000 -0.4482
5 N :dyz -0.0387 0.0000 0.8201
6 N :dyz -0.2109 -0.0000 -2.2990
7 N :dyz -1.2564 0.0000 0.7574
8 N :fxxy 0.0059 -0.0337 -0.0127
9 N :fyyy 0.0059 0.0112 -0.0127
10 N :fyzz -0.0707 -0.0000 -0.1122
11 N :fxxy -0.3923 -0.0101 0.1324
12 N :fyyy -0.3923 0.0034 0.1324
13 N :fyzz 0.6639 -0.0000 -0.1341
14 N :g500 -0.0211 0.4402 0.0663
15 N :g500 -0.0211 -0.1467 0.0663
16 N :g500 -0.0044 0.0000 0.4342
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :dxy 0.1617 0.3036 -0.0717 0.0000 0.4505 -0.1852 1.8036
2 N :dxy -0.7216 -2.2758 0.5247 -0.0000 -1.7753 0.5894 -5.2972
3 N :dxy 0.9354 0.6662 -0.4442 0.0000 0.2293 -0.2265 0.6022
4 N :fxyz 0.0005 -0.0123 -0.0790 -0.0000 -0.2325 -0.8311 -0.0402
5 N :fxyz 0.0064 0.1527 0.9187 0.0000 -0.0712 0.5921 0.0618
6 N :g500 0.0658 0.1421 -0.0333 0.2045 0.1045 -0.0238 0.5066
7 N :g500 0.0658 0.1421 -0.0333 -0.2045 0.1045 -0.0238 0.5066
8 N :g500 0.0672 0.1541 -0.0175 0.0000 0.6481 -0.2361 0.3872
Orbital 8
1 N :dxy -3.1200
2 N :dxy 17.0407
3 N :dxy -1.1578
4 N :fxyz -0.0173
5 N :fxyz -0.0173
6 N :g500 -1.8568
7 N :g500 -1.8568
8 N :g500 -1.7914
Total CPU time used in SIRIUS : 0.60 seconds
Total wall time used in SIRIUS : 0.29 seconds
Date and time (Linux) : Sat Jan 25 13:31:18 2020
Host name : nazare054.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 167
Number of t2 amplitudes : 59442
Total number of amplitudes in ccsd : 59609
Iter. 1: Coupled cluster MP2 energy : -109.3460334705091697
Iter. 1: Coupled cluster CC2 energy : -109.3439636578701482
Iter. 2: Coupled cluster CC2 energy : -109.3712616681330303
Iter. 3: Coupled cluster CC2 energy : -109.3795018783624897
Iter. 4: Coupled cluster CC2 energy : -109.3795544175189605
Iter. 5: Coupled cluster CC2 energy : -109.3795884324939323
Iter. 6: Coupled cluster CC2 energy : -109.3796046967065791
Iter. 7: Coupled cluster CC2 energy : -109.3796109455430638
Iter. 8: Coupled cluster CC2 energy : -109.3796123070451216
Iter. 9: Coupled cluster CC2 energy : -109.3796115934311644
Iter. 10: Coupled cluster CC2 energy : -109.3796116835652157
Iter. 11: Coupled cluster CC2 energy : -109.3796115788881735
Iter. 12: Coupled cluster CC2 energy : -109.3796115753801956
CC2 energy converged to within 0.10D-07 is -109.379611575380
Final 2-norm of the CC vector function: 1.26741246D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.7251904748
Total MP2 energy: -109.3460334705
Total CC2 energy: -109.3796115754
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 59609
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no. 97
Start vector guessed from diagonal
... selected element no. 82
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5432054209 14.7813714137
2 0.6442998112 17.5322897087
3 0.6510002918 17.7146190610
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.836406154456185
@@ 1 2 -108.735311764188651
@@ 1 3 -108.728611283578374
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7814 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6589 %
Double Excitation Contribution : 7.3411 %
||T1||/||T2|| : 3.5527
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.944552 |
+-----------------------------------------------------------------------------+
| 1 5 5 1 | 1 2 2 3 | 144 58 | 39523 | 0.062027 |
| 1 6 5 2 | 1 1 2 1 | 144 85 | 39550 | 0.117295 |
| 1 7 5 3 | 1 1 2 1 | 144 101 | 39566 | 0.117295 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.192519
Printed all double excitations greater than 0.054189
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5323 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8829 %
Double Excitation Contribution : 7.1171 %
||T1||/||T2|| : 3.6126
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | -0.675146 |
| 3 3 | 1 1 | 97 | | 0.675146 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | 0.109881 |
| 6 6 2 2 | 2 1 1 1 | 86 85 | 32909 | -0.089375 |
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | -0.109881 |
| 7 7 3 3 | 2 1 1 1 | 102 101 | 34421 | 0.089375 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.192752
Printed all double excitations greater than 0.053356
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.7146 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0756 %
Double Excitation Contribution : 9.9244 %
||T1||/||T2|| : 3.0127
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.383065 |
| 2 2 | 1 1 | 82 | | 0.520569 |
| 3 3 | 1 1 | 97 | | 0.520569 |
| 5 5 | 1 2 | 140 | | 0.433014 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.084688 |
| 6 6 2 2 | 2 1 1 1 | 86 85 | 32909 | 0.068479 |
| 7 6 3 2 | 1 1 1 1 | 101 85 | 34304 | -0.141915 |
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | -0.084688 |
| 7 7 3 3 | 2 1 1 1 | 102 101 | 34421 | 0.068479 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9592
Printed all single excitations greater than 0.189816
Printed all double excitations greater than 0.063006
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 119051
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no. 97
Start vector guessed from diagonal
... selected element no. 82
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5210342933 14.1780643423
2 0.6123942134 16.6640942299
3 0.6418856143 17.4665960705
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.858577282053702
@@ 1 2 -108.767217361938052
@@ 1 3 -108.737725961045669
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1781 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3578 %
Double Excitation Contribution (+/-): 0.9776 % / 1.6646 %
||T1||/||T2|| : 6.0701
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.961863 |
+-----------------------------------------------------------------------------+
| 6 1 5 2 | 1 1 2 1 | 97 46 | (+) 18730 | -0.044150 |
| 7 1 5 3 | 1 1 2 1 | 97 54 | (+) 25066 | -0.044150 |
| 1 5 5 1 | 1 2 2 3 | 144 58 | (-) 39523 | -0.037033 |
| 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.057503 |
| 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.057503 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.197340
Printed all double excitations greater than 0.032510
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6641 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0950 %
Double Excitation Contribution (+/-): 1.3444 % / 1.5607 %
||T1||/||T2|| : 5.7812
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | -0.428544 |
| 3 3 | 1 1 | 97 | | -0.428544 |
| 5 5 | 1 2 | 140 | | 0.684213 |
| 5 5 | 2 2 | 141 | | 0.282464 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 85 29 | (-) 32768 | 0.037624 |
| 6 5 2 1 | 1 1 1 3 | 85 57 | (+) 32796 | 0.048263 |
| 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | 0.050482 |
| 7 5 3 1 | 1 1 1 2 | 101 29 | (-) 34248 | 0.037624 |
| 7 5 3 1 | 1 1 1 3 | 101 57 | (+) 34276 | 0.048263 |
| 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | 0.050482 |
| 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | 0.044902 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.197074
Printed all double excitations greater than 0.034088
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.4666 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6666 %
Double Excitation Contribution (+/-): 0.3577 % / 1.9757 %
||T1||/||T2|| : 6.4697
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | -0.692096 |
| 3 3 | 1 1 | 97 | | 0.692096 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | -0.030618 |
| 7 6 3 2 | 1 1 1 1 | 101 85 | (-) 34304 | 0.093631 |
| 7 6 3 2 | 2 1 1 1 | 102 85 | (-) 34405 | -0.038019 |
| 7 6 3 2 | 1 2 1 1 | 101 86 | (-) 34305 | -0.038019 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.197653
Printed all double excitations greater than 0.030551
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54244
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 97
Start vector guessed from diagonal
... selected element no. 47
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4557837939 12.4025079327
2 0.5728396620 15.5877601334
3 0.6269018072 17.0588659368
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.923827781471331
@@ 2 2 -108.806771913379279
@@ 2 3 -108.752709768212299
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4025 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.9664 %
Double Excitation Contribution : 17.0336 %
||T1||/||T2|| : 2.2070
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 97 | | 0.883426 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 10 21 2 2 | 26 49 | 32042 | 0.097076 |
| 5 5 2 1 | 21 25 1 1 | 69 25 | 29349 | 0.130625 |
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.231316 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.189305 |
| 2 5 5 1 | 1 25 1 1 | 85 25 | 29365 | 0.096953 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9517
Printed all single excitations greater than 0.182172
Printed all double excitations greater than 0.082543
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5878 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8532 %
Double Excitation Contribution : 4.1468 %
||T1||/||T2|| : 4.8078
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | 0.971591 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 13 14 1 3 | 93 68 | 7597 | 0.070092 |
| 6 1 5 1 | 12 14 2 3 | 108 68 | 7612 | 0.050418 |
| 6 5 1 1 | 5 17 3 3 | 37 73 | 34789 | -0.047735 |
| 5 5 2 1 | 5 17 1 3 | 53 73 | 34805 | -0.042396 |
| 2 5 5 1 | 9 18 1 3 | 93 74 | 34959 | 0.054826 |
| 2 5 5 1 | 10 18 2 3 | 109 74 | 34975 | 0.051877 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.195809
Printed all double excitations greater than 0.040727
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.0589 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9316 %
Double Excitation Contribution : 7.0684 %
||T1||/||T2|| : 3.6259
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.927819 |
| 6 5 | 1 2 | 97 | | 0.218221 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 11 23 1 2 | 11 51 | 32255 | 0.066888 |
| 2 5 5 1 | 10 22 2 2 | 109 50 | 32239 | 0.076280 |
| 6 1 1 5 | 16 6 1 2 | 16 149 | 43432 | 0.063320 |
| 6 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.103051 |
| 5 1 2 5 | 11 6 1 2 | 59 149 | 43475 | 0.100931 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.192802
Printed all double excitations greater than 0.053173
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108376
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 97
Start vector guessed from diagonal
... selected element no. 47
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3874637047 10.5434237369
2 0.5550380807 15.1033544645
3 0.6193635512 16.8537395585
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.992147870647258
@@ 2 2 -108.824573494702051
@@ 2 3 -108.760248024138889
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5434 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3528 %
Double Excitation Contribution (+/-): 0.9264 % / 2.7207 %
||T1||/||T2|| : 5.1399
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 97 | | 0.965160 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 10 21 2 2 | 26 49 | (-) 32042 | -0.044658 |
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.066462 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | 0.065224 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.084627 |
| 2 5 5 1 | 1 25 1 1 | 85 25 | (-) 29365 | -0.049032 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.196319
Printed all double excitations greater than 0.038195
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1034 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7217 %
Double Excitation Contribution (+/-): 0.4052 % / 0.8731 %
||T1||/||T2|| : 8.7879
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | 0.966116 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 12 14 2 3 | 108 68 | (-) 7612 | -0.024432 |
| 2 5 5 1 | 9 18 1 3 | 93 74 | (-) 34959 | -0.023108 |
| 2 5 5 1 | 10 18 2 3 | 109 74 | (+) 34975 | 0.023060 |
| 2 5 5 1 | 10 18 2 3 | 109 74 | (-) 34975 | -0.024352 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.198718
Printed all double excitations greater than 0.022613
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.8537 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0441 %
Double Excitation Contribution (+/-): 0.9183 % / 2.0377 %
||T1||/||T2|| : 5.7298
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.950644 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 2 5 2 2 | 98 144 | (+) 16114 | -0.038747 |
| 8 1 5 3 | 1 11 1 1 | 55 64 | (+) 23169 | -0.040774 |
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | 0.045832 |
| 2 5 5 1 | 10 22 2 2 | 109 50 | (-) 32239 | -0.039294 |
| 6 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.051174 |
| 5 1 2 5 | 11 6 1 2 | 59 149 | (-) 43475 | -0.052562 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9570
Printed all single excitations greater than 0.197022
Printed all double excitations greater than 0.034386
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54244
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 54
Start vector guessed from diagonal
... selected element no. 97
Start vector guessed from diagonal
... selected element no. 55
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4557837939 12.4025079327
2 0.5728396620 15.5877601334
3 0.6269018072 17.0588659368
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.923827781471331
@@ 3 2 -108.806771913379279
@@ 3 3 -108.752709768212611
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4025 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.9664 %
Double Excitation Contribution : 17.0336 %
||T1||/||T2|| : 2.2070
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 97 | | 0.883426 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 10 21 2 2 | 26 49 | 32042 | 0.097076 |
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.189305 |
| 5 5 3 1 | 13 25 1 1 | 69 25 | 29349 | 0.096953 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.231316 |
| 3 5 5 1 | 1 25 1 1 | 85 25 | 29365 | 0.130625 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9517
Printed all single excitations greater than 0.182172
Printed all double excitations greater than 0.082543
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5878 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8532 %
Double Excitation Contribution : 4.1468 %
||T1||/||T2|| : 4.8078
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 54 | | 0.971591 |
+-----------------------------------------------------------------------------+
| 7 1 5 1 | 5 26 1 3 | 85 80 | 8933 | 0.050418 |
| 7 1 5 1 | 4 26 2 3 | 100 80 | 8948 | 0.070092 |
| 7 6 1 2 | 13 1 2 1 | 29 85 | 36149 | -0.042396 |
| 7 6 1 2 | 13 1 3 1 | 45 85 | 36165 | -0.047735 |
| 3 6 5 2 | 1 2 1 1 | 85 86 | 36319 | 0.051877 |
| 3 6 5 2 | 2 2 2 1 | 101 86 | 36335 | 0.054826 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.195809
Printed all double excitations greater than 0.040727
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.0589 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9316 %
Double Excitation Contribution : 7.0684 %
||T1||/||T2|| : 3.6259
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.927819 |
| 7 5 | 1 2 | 97 | | 0.218221 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 23 1 2 | 11 51 | 32255 | 0.076280 |
| 3 5 5 1 | 10 22 2 2 | 109 50 | 32239 | 0.066888 |
| 7 1 1 5 | 16 6 1 2 | 16 149 | 43432 | 0.063320 |
| 7 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.100931 |
| 5 1 3 5 | 3 6 1 2 | 59 149 | 43475 | 0.103051 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.192802
Printed all double excitations greater than 0.053173
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108376
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 54
Start vector guessed from diagonal
... selected element no. 97
Start vector guessed from diagonal
... selected element no. 55
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3874637047 10.5434237369
2 0.5550380807 15.1033544645
3 0.6193635512 16.8537395585
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.992147870647244
@@ 3 2 -108.824573494702065
@@ 3 3 -108.760248024139202
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5434 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3528 %
Double Excitation Contribution (+/-): 0.9264 % / 2.7207 %
||T1||/||T2|| : 5.1399
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 97 | | 0.965160 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 10 21 2 2 | 26 49 | (-) 32042 | -0.044658 |
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.084627 |
| 5 5 3 1 | 13 25 1 1 | 69 25 | (-) 29349 | -0.049032 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.066462 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | -0.065224 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.196319
Printed all double excitations greater than 0.038195
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1034 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7217 %
Double Excitation Contribution (+/-): 0.4052 % / 0.8731 %
||T1||/||T2|| : 8.7879
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 54 | | 0.966116 |
+-----------------------------------------------------------------------------+
| 7 1 5 1 | 5 26 1 3 | 85 80 | (-) 8933 | -0.024432 |
| 3 6 5 2 | 1 2 1 1 | 85 86 | (-) 36319 | -0.024352 |
| 3 6 5 2 | 2 2 2 1 | 101 86 | (-) 36335 | -0.023108 |
| 8 5 1 2 | 2 17 1 1 | 2 65 | (+) 50534 | -0.023060 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.198718
Printed all double excitations greater than 0.022613
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.8537 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0441 %
Double Excitation Contribution (+/-): 0.9183 % / 2.0377 %
||T1||/||T2|| : 5.7298
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.950644 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 1 6 1 2 | 1 145 | (+) 16129 | -0.038747 |
| 8 2 5 1 | 1 10 1 3 | 55 40 | (+) 21489 | -0.040774 |
| 7 5 1 1 | 11 23 1 2 | 11 51 | (-) 32255 | -0.039294 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | 0.045832 |
| 7 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.052562 |
| 5 1 3 5 | 3 6 1 2 | 59 149 | (-) 43475 | -0.051174 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9570
Printed all single excitations greater than 0.197022
Printed all double excitations greater than 0.034386
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 49540
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 40
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6442989169 17.5322653750
2 0.6509103921 17.7121727660
3 0.9554660626 25.9995541301
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.735312658435419
@@ 4 2 -108.728701183269294
@@ 4 3 -108.424145512740182
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.5323 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3565 %
Double Excitation Contribution : 9.6435 %
||T1||/||T2|| : 3.0610
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.665906 |
| 3 2 | 1 1 | 25 | | 0.665897 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.117126 |
| 7 5 2 1 | 7 5 1 3 | 31 61 | 41581 | 0.063775 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.099659 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | -0.117128 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.099661 |
| 4 6 5 2 | 7 14 2 1 | 71 98 | 44285 | 0.063776 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.190112
Printed all double excitations greater than 0.062108
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.7122 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2723 %
Double Excitation Contribution : 8.7277 %
||T1||/||T2|| : 3.2339
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | -0.669438 |
| 3 2 | 1 1 | 25 | | 0.669442 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.101715 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.101714 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.101714 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | 0.101714 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.191073
Printed all double excitations greater than 0.059085
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.9996 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 25.2998 %
Double Excitation Contribution : 74.7002 %
||T1||/||T2|| : 0.5820
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.126225 |
| 2 3 | 2 1 | 41 | | -0.320232 |
| 3 2 | 1 1 | 25 | | 0.126227 |
| 3 2 | 2 1 | 26 | | -0.320236 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.452336 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.404004 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.452322 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | 0.404005 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.100598
Printed all double excitations greater than 0.172859
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 99010
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 40
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6418860173 17.4666070359
2 0.6506378763 17.7047572334
3 0.9557346700 26.0068633090
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.737725558073777
@@ 4 2 -108.728973699085245
@@ 4 3 -108.423876905349843
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.4666 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6667 %
Double Excitation Contribution (+/-): 0.3577 % / 1.9757 %
||T1||/||T2|| : 6.4697
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.692087 |
| 3 2 | 1 1 | 25 | | 0.692106 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.051301 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.042334 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.051299 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.042332 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.197653
Printed all double excitations greater than 0.030550
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.7048 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2550 %
Double Excitation Contribution (+/-): 0.3719 % / 2.3731 %
||T1||/||T2|| : 5.9523
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.691047 |
| 3 2 | 1 1 | 25 | | -0.691024 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.061666 |
| 7 5 2 1 | 7 5 1 3 | 31 61 | (-) 41581 | 0.033377 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.043292 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.061667 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.043293 |
| 4 6 5 2 | 7 14 2 1 | 71 98 | (-) 44285 | -0.033378 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.197236
Printed all double excitations greater than 0.033136
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.0069 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 70.8156 %
Double Excitation Contribution (+/-): 0.4126 % / 28.7718 %
||T1||/||T2|| : 1.5577
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 41 | | -0.427865 |
| 3 2 | 2 1 | 26 | | -0.427864 |
| 4 1 | 1 3 | 17 | | -0.536505 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.282618 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.243985 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.282611 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.243993 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.168304
Printed all double excitations greater than 0.108045
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 59136
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.101
Start vector guessed from diagonal
... selected element no. 85
Start vector guessed from diagonal
... selected element no. 57
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2700703757 7.3489887557
2 0.3797964861 10.3347881044
3 0.5291605102 14.3991899525
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.109541199723012
@@ 5 2 -108.999815089297513
@@ 5 3 -108.850451065153834
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3490 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0297 %
Double Excitation Contribution : 2.9703 %
||T1||/||T2|| : 5.7155
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 85 | | -0.690175 |
| 7 3 | 1 1 | 101 | | 0.690175 |
+-----------------------------------------------------------------------------+
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | -0.042120 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | 0.042120 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.197007
Printed all double excitations greater than 0.034469
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.3348 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2526 %
Double Excitation Contribution : 3.7474 %
||T1||/||T2|| : 5.0681
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 57 | | -0.460157 |
| 5 1 | 2 3 | 58 | | -0.349545 |
| 6 2 | 1 1 | 85 | | 0.549878 |
| 7 3 | 1 1 | 101 | | 0.549878 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | -0.049888 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | -0.049888 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.196217
Printed all double excitations greater than 0.038716
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3992 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4295 %
Double Excitation Contribution : 6.5705 %
||T1||/||T2|| : 3.7709
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 57 | | 0.870653 |
| 6 2 | 1 1 | 85 | | 0.241650 |
| 7 3 | 1 1 | 101 | | 0.241650 |
+-----------------------------------------------------------------------------+
| 1 1 5 1 | 23 3 1 3 | 139 57 | 9659 | 0.082815 |
| 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.105140 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.105140 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9507
Printed all single excitations greater than 0.193318
Printed all double excitations greater than 0.051266
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 118102
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.101
Start vector guessed from diagonal
... selected element no. 85
Start vector guessed from diagonal
... selected element no. 57
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1581347592 4.3030656890
2 0.2023805853 5.5070558640
3 0.4224929644 11.4966183792
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.221476816199782
@@ 5 2 -109.177230990053388
@@ 5 3 -108.957118611020277
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3031 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3392 %
Double Excitation Contribution (+/-): 0.2279 % / 0.4329 %
||T1||/||T2|| : 12.2608
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 85 | | 0.690379 |
| 7 3 | 1 1 | 101 | | 0.690379 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | 0.003765 |
| 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | -0.003439 |
| 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | -0.007074 |
| 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | -0.006314 |
| 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | 0.005881 |
| 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | -0.004340 |
| 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | -0.003439 |
| 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | -0.004340 |
| 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | -0.007074 |
| 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | -0.006314 |
| 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | 0.005881 |
| 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | 0.003765 |
| 5 2 1 2 | 1 3 1 1 | 1 84 | (-) 14111 | -0.006829 |
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.008369 |
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.012041 |
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | -0.006776 |
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.007612 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.003287 |
| 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | -0.003262 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.014176 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.003287 |
| 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | -0.003262 |
| 7 3 3 3 | 16 5 1 1 | 116 101 | (+) 17116 | -0.003521 |
| 7 3 3 3 | 13 6 1 1 | 113 102 | (+) 17283 | 0.003492 |
| 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | -0.003607 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | -0.010754 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | -0.012041 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.011277 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | -0.006776 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.008258 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.007612 |
| 1 3 5 3 | 9 3 1 1 | 125 99 | (+) 16785 | -0.004262 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.014176 |
| 1 3 5 3 | 22 3 1 1 | 138 99 | (-) 16798 | -0.006829 |
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.008369 |
| 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | 0.007680 |
| 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | -0.005776 |
| 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | 0.003484 |
| 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | 0.003484 |
| 6 2 1 1 | 2 2 1 2 | 2 17 | (-) 30216 | -0.003500 |
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.008801 |
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.003792 |
| 6 2 1 1 | 5 2 2 2 | 21 17 | (-) 30235 | -0.003624 |
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.005640 |
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.008801 |
| 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | 0.005640 |
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.003483 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.003452 |
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.005261 |
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.003483 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.007849 |
| 6 1 1 2 | 15 4 3 1 | 47 49 | (+) 33909 | 0.006039 |
| 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | 0.007004 |
| 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | 0.005346 |
| 5 1 2 2 | 1 4 1 1 | 49 49 | (+) 33911 | -0.005379 |
| 2 1 5 2 | 14 4 2 1 | 113 49 | (-) 33975 | -0.004154 |
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.008862 |
| 2 1 5 2 | 15 11 1 1 | 99 56 | (-) 34759 | 0.006279 |
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006822 |
| 6 4 1 3 | 16 4 1 1 | 16 76 | (+) 36956 | -0.003640 |
| 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | 0.003958 |
| 6 4 1 3 | 14 5 1 1 | 14 77 | (+) 37068 | 0.004033 |
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.008862 |
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | -0.006279 |
| 7 3 1 1 | 2 2 1 2 | 2 17 | (-) 42984 | -0.003500 |
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.008801 |
| 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | 0.005640 |
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.008801 |
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | 0.003792 |
| 7 3 1 1 | 13 2 2 2 | 29 17 | (-) 43011 | -0.003624 |
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | 0.005640 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.003452 |
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | -0.005261 |
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.003483 |
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.003483 |
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.008862 |
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | -0.006279 |
| 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | 0.005346 |
| 7 1 1 3 | 15 4 2 1 | 31 57 | (+) 47573 | 0.006039 |
| 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | 0.007004 |
| 7 1 1 3 | 1 4 3 1 | 33 57 | (+) 47575 | -0.005379 |
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006822 |
| 7 1 1 3 | 12 6 3 1 | 44 59 | (+) 47814 | -0.003640 |
| 7 1 1 3 | 16 11 2 1 | 32 64 | (+) 48372 | 0.003958 |
| 7 1 1 3 | 2 11 3 1 | 34 64 | (+) 48374 | -0.004033 |
| 5 1 3 3 | 27 11 1 1 | 83 64 | (-) 48423 | -0.006279 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.007849 |
| 3 1 5 3 | 13 4 1 1 | 97 57 | (-) 47639 | -0.004154 |
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.008862 |
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.010754 |
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.011277 |
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.008258 |
| 8 2 1 3 | 4 1 3 1 | 20 40 | (+) 56754 | 0.004262 |
| 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | -0.007680 |
| 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | 0.005776 |
| 8 2 1 3 | 5 3 2 1 | 13 42 | (+) 56891 | 0.003521 |
| 8 2 1 3 | 3 4 2 1 | 11 43 | (+) 56961 | -0.003492 |
| 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | 0.003607 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.199338
Printed all double excitations greater than 0.003252
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5071 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2980 %
Double Excitation Contribution (+/-): 0.1729 % / 0.5291 %
||T1||/||T2|| : 11.8931
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 85 | | 0.694041 |
| 7 3 | 1 1 | 101 | | -0.694041 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | -0.003466 |
| 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | -0.003459 |
| 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | -0.007253 |
| 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | -0.006570 |
| 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | 0.006005 |
| 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | -0.004650 |
| 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | 0.003459 |
| 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | 0.004650 |
| 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | 0.007253 |
| 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | 0.006570 |
| 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | -0.006005 |
| 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | 0.003466 |
| 5 2 1 2 | 1 3 1 1 | 1 84 | (-) 14111 | -0.007140 |
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.008490 |
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.012049 |
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | 0.013228 |
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.009107 |
| 5 2 1 2 | 18 3 1 1 | 18 84 | (-) 14128 | 0.004989 |
| 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | -0.009146 |
| 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | 0.006735 |
| 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | 0.004107 |
| 5 2 1 2 | 11 5 1 1 | 11 86 | (-) 14461 | -0.003668 |
| 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | -0.004081 |
| 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | 0.004410 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.014620 |
| 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | -0.004107 |
| 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | 0.004081 |
| 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | -0.004410 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | -0.011513 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | -0.012049 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.007982 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | -0.013228 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.007712 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.009107 |
| 1 3 5 3 | 9 3 1 1 | 125 99 | (-) 16785 | -0.004989 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.014620 |
| 1 3 5 3 | 22 3 1 1 | 138 99 | (-) 16798 | 0.007140 |
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.008490 |
| 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | 0.009146 |
| 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | -0.006735 |
| 1 3 5 3 | 2 5 1 1 | 118 101 | (-) 17118 | 0.003668 |
| 6 2 1 1 | 2 2 1 2 | 2 17 | (-) 30216 | -0.003499 |
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.008685 |
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.003985 |
| 6 2 1 1 | 5 2 2 2 | 21 17 | (-) 30235 | -0.003744 |
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.005613 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.003569 |
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.005132 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.008758 |
| 6 1 1 2 | 15 4 3 1 | 47 49 | (+) 33909 | 0.005985 |
| 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | 0.007327 |
| 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | 0.005627 |
| 5 1 2 2 | 1 4 1 1 | 49 49 | (+) 33911 | -0.005322 |
| 2 1 5 2 | 5 4 1 1 | 89 49 | (-) 33951 | -0.003355 |
| 2 1 5 2 | 14 4 2 1 | 113 49 | (+) 33975 | 0.003602 |
| 2 1 5 2 | 14 4 2 1 | 113 49 | (-) 33975 | -0.004577 |
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.008553 |
| 2 1 5 2 | 15 11 1 1 | 99 56 | (-) 34759 | 0.006164 |
| 7 3 1 1 | 2 2 1 2 | 2 17 | (-) 42984 | 0.003499 |
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | -0.008685 |
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | -0.003985 |
| 7 3 1 1 | 13 2 2 2 | 29 17 | (-) 43011 | 0.003744 |
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.005613 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | 0.003569 |
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.005132 |
| 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | -0.005627 |
| 7 1 1 3 | 15 4 2 1 | 31 57 | (+) 47573 | -0.005985 |
| 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | -0.007327 |
| 7 1 1 3 | 1 4 3 1 | 33 57 | (+) 47575 | 0.005322 |
| 7 1 1 3 | 14 4 3 1 | 46 57 | (-) 47588 | 0.003355 |
| 5 1 3 3 | 27 11 1 1 | 83 64 | (-) 48423 | 0.006164 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | 0.008758 |
| 3 1 5 3 | 13 4 1 1 | 97 57 | (+) 47639 | -0.003602 |
| 3 1 5 3 | 13 4 1 1 | 97 57 | (-) 47639 | 0.004577 |
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | 0.008553 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | 0.004811 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | 0.004180 |
| 4 4 5 1 | 4 8 2 3 | 68 24 | (-) 55650 | 0.004086 |
| 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | 0.004695 |
| 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | 0.004274 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.004811 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | -0.004180 |
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | -0.011513 |
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.007982 |
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | 0.007712 |
| 8 2 1 3 | 5 1 3 1 | 21 40 | (-) 56755 | -0.004086 |
| 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | -0.004695 |
| 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | -0.004274 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.199297
Printed all double excitations greater than 0.003351
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.4966 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4008 %
Double Excitation Contribution (+/-): 0.5336 % / 1.0656 %
||T1||/||T2|| : 7.8442
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 57 | | 0.849512 |
| 5 1 | 2 3 | 58 | | 0.474225 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.042919 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.042919 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (+) 33863 | -0.034379 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (+) 47527 | -0.034379 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.198394
Printed all double excitations greater than 0.025292
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54236
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 49
Start vector guessed from diagonal
... selected element no. 50
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2365967118 6.4381240267
2 0.4965448891 13.5116737561
3 0.6622605447 18.0210261287
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.143014863613857
@@ 6 2 -108.883066686233263
@@ 6 3 -108.717351030690324
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4381 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9045 %
Double Excitation Contribution : 6.0955 %
||T1||/||T2|| : 3.9250
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 33 | | 0.956696 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.051943 |
| 5 2 1 1 | 21 9 1 3 | 21 39 | 6481 | 0.071979 |
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.104915 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.126412 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.193809
Printed all double excitations greater than 0.049378
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5117 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1509 %
Double Excitation Contribution : 2.8491 %
||T1||/||T2|| : 5.8394
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 49 | | 0.876766 |
| 5 2 | 2 1 | 50 | | 0.409375 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.035309 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.197130
Printed all double excitations greater than 0.033759
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.0210 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1636 %
Double Excitation Contribution : 5.8364 %
||T1||/||T2|| : 4.0167
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 49 | | -0.389832 |
| 5 2 | 2 1 | 50 | | 0.879508 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 26 22 1 1 | 26 67 | 11246 | 0.088897 |
| 5 1 1 2 | 27 22 1 1 | 27 67 | 11247 | 0.055443 |
| 7 1 3 2 | 4 11 1 1 | 104 56 | 9454 | 0.099745 |
| 7 1 3 2 | 5 11 1 1 | 105 56 | 9455 | 0.053102 |
| 6 1 1 1 | 4 18 1 3 | 4 72 | 27138 | -0.051119 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.194076
Printed all double excitations greater than 0.048317
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108358
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 49
Start vector guessed from diagonal
... selected element no. 50
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2015479365 5.4843983360
2 0.4531115837 12.3297933930
3 0.6527905902 17.7633355573
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.178063638912249
@@ 6 2 -108.926499991719439
@@ 6 3 -108.726820985225970
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4844 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3329 %
Double Excitation Contribution (+/-): 0.5203 % / 1.1467 %
||T1||/||T2|| : 7.6802
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 33 | | 0.977114 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 21 9 1 3 | 21 39 | (+) 6481 | 0.025888 |
| 5 2 1 1 | 21 9 1 3 | 21 39 | (-) 6481 | 0.028814 |
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.051442 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.040309 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | -0.040240 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.198326
Printed all double excitations greater than 0.025823
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3298 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2368 %
Double Excitation Contribution (+/-): 0.1861 % / 0.5771 %
||T1||/||T2|| : 11.4028
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 49 | | 0.847191 |
| 5 2 | 2 1 | 50 | | 0.467805 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 3 5 1 2 | 3 20 | (+) 3233 | 0.004682 |
| 5 2 1 1 | 3 5 1 2 | 3 20 | (-) 3233 | -0.012715 |
| 5 2 1 1 | 4 5 1 2 | 4 20 | (-) 3234 | 0.003840 |
| 5 2 1 1 | 10 5 3 2 | 66 20 | (-) 3296 | -0.003545 |
| 5 2 1 1 | 5 8 2 3 | 33 38 | (-) 6323 | -0.005112 |
| 5 2 1 1 | 23 8 3 3 | 79 38 | (-) 6369 | -0.009516 |
| 5 2 1 1 | 21 9 1 3 | 21 39 | (-) 6481 | -0.007430 |
| 6 2 2 1 | 7 5 1 2 | 91 20 | (-) 3321 | -0.003545 |
| 7 2 3 1 | 8 4 1 2 | 108 19 | (-) 3168 | -0.006256 |
| 7 2 3 1 | 10 4 1 2 | 110 19 | (-) 3170 | -0.004120 |
| 7 2 3 1 | 15 5 1 2 | 115 20 | (-) 3345 | -0.006350 |
| 1 2 5 1 | 8 4 1 2 | 124 19 | (-) 3184 | -0.007171 |
| 1 2 5 1 | 13 4 1 2 | 129 19 | (-) 3189 | -0.004792 |
| 1 2 5 1 | 14 4 1 2 | 130 19 | (-) 3190 | -0.003575 |
| 1 2 5 1 | 6 4 2 2 | 149 19 | (-) 3209 | -0.007171 |
| 1 2 5 1 | 8 4 2 2 | 151 19 | (-) 3211 | 0.003575 |
| 1 2 5 1 | 2 8 2 3 | 145 38 | (-) 6435 | -0.009063 |
| 1 2 5 1 | 4 8 2 3 | 147 38 | (-) 6437 | 0.006752 |
| 1 2 5 1 | 7 8 2 3 | 150 38 | (-) 6440 | -0.003943 |
| 1 2 5 1 | 21 10 1 3 | 137 40 | (-) 6767 | 0.003822 |
| 5 1 1 2 | 19 11 3 1 | 75 56 | (-) 9425 | 0.004122 |
| 5 1 1 2 | 23 12 2 1 | 51 57 | (-) 9571 | 0.003899 |
| 5 1 1 2 | 11 13 2 1 | 39 58 | (-) 9729 | -0.007197 |
| 5 1 1 2 | 26 22 1 1 | 26 67 | (+) 11246 | -0.004320 |
| 5 1 1 2 | 26 22 1 1 | 26 67 | (-) 11246 | -0.005207 |
| 5 1 1 2 | 28 22 1 1 | 28 67 | (+) 11248 | 0.003965 |
| 5 1 1 2 | 2 22 2 1 | 30 67 | (+) 11250 | -0.005477 |
| 5 1 1 2 | 2 22 2 1 | 30 67 | (-) 11250 | -0.007363 |
| 5 1 1 2 | 3 22 2 1 | 31 67 | (+) 11251 | -0.011611 |
| 5 1 1 2 | 3 22 2 1 | 31 67 | (-) 11251 | -0.011672 |
| 5 1 1 2 | 5 22 2 1 | 33 67 | (+) 11253 | 0.008309 |
| 5 1 1 2 | 5 22 2 1 | 33 67 | (-) 11253 | 0.010560 |
| 5 1 1 2 | 8 22 2 1 | 36 67 | (+) 11256 | -0.005042 |
| 5 1 1 2 | 8 22 2 1 | 36 67 | (-) 11256 | -0.004747 |
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | -0.008925 |
| 6 1 2 2 | 5 11 1 1 | 89 56 | (+) 9439 | -0.003939 |
| 6 1 2 2 | 6 11 1 1 | 90 56 | (+) 9440 | 0.005878 |
| 6 1 2 2 | 13 12 1 1 | 97 57 | (-) 9617 | 0.008805 |
| 7 1 3 2 | 4 11 1 1 | 104 56 | (-) 9454 | -0.004419 |
| 7 1 3 2 | 8 11 1 1 | 108 56 | (-) 9458 | -0.005955 |
| 7 1 3 2 | 9 11 1 1 | 109 56 | (-) 9459 | -0.011616 |
| 7 1 3 2 | 11 11 1 1 | 111 56 | (-) 9461 | 0.008681 |
| 7 1 3 2 | 14 11 1 1 | 114 56 | (-) 9464 | -0.004939 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | -0.015829 |
| 1 1 5 2 | 13 11 2 1 | 156 56 | (-) 9506 | 0.004377 |
| 1 1 5 2 | 14 11 2 1 | 157 56 | (+) 9507 | -0.003819 |
| 1 1 5 2 | 1 12 2 1 | 144 57 | (-) 9664 | -0.003726 |
| 1 1 5 2 | 27 22 1 1 | 143 67 | (+) 11363 | 0.003900 |
| 1 1 5 2 | 27 22 1 1 | 143 67 | (-) 11363 | 0.004353 |
| 1 1 5 2 | 2 22 2 1 | 145 67 | (-) 11365 | -0.004180 |
| 6 1 1 1 | 3 25 2 1 | 19 25 | (-) 21795 | -0.004008 |
| 6 1 1 1 | 15 27 1 1 | 15 27 | (-) 22019 | -0.003708 |
| 6 1 1 1 | 12 22 1 2 | 12 49 | (-) 24524 | 0.010023 |
| 6 1 1 1 | 13 22 1 2 | 13 49 | (-) 24525 | 0.005929 |
| 6 1 1 1 | 4 18 1 3 | 4 72 | (-) 27138 | -0.009276 |
| 6 1 1 1 | 5 18 1 3 | 5 72 | (-) 27139 | 0.003999 |
| 6 1 1 1 | 3 18 2 3 | 19 72 | (-) 27153 | -0.004391 |
| 6 1 1 1 | 3 19 1 3 | 3 73 | (-) 27251 | -0.004024 |
| 6 1 1 1 | 6 19 1 3 | 6 73 | (-) 27254 | 0.004425 |
| 6 1 1 1 | 14 19 2 3 | 30 73 | (+) 27278 | 0.004886 |
| 6 1 1 1 | 14 19 2 3 | 30 73 | (-) 27278 | -0.005053 |
| 6 1 1 1 | 15 19 2 3 | 31 73 | (+) 27279 | 0.006157 |
| 6 1 1 1 | 15 19 2 3 | 31 73 | (-) 27279 | -0.007116 |
| 6 1 1 1 | 2 19 3 3 | 34 73 | (+) 27282 | 0.008009 |
| 6 1 1 1 | 3 19 3 3 | 35 73 | (+) 27283 | 0.005262 |
| 6 1 1 1 | 3 19 3 3 | 35 73 | (-) 27283 | 0.004755 |
| 6 1 1 1 | 5 19 3 3 | 37 73 | (+) 27285 | -0.007268 |
| 6 1 1 1 | 1 20 1 3 | 1 74 | (-) 27363 | -0.007186 |
| 6 1 1 1 | 5 20 1 3 | 5 74 | (+) 27367 | -0.003808 |
| 6 1 1 1 | 6 20 1 3 | 6 74 | (-) 27368 | 0.003624 |
| 6 1 1 1 | 11 21 1 3 | 11 75 | (-) 27487 | 0.005924 |
| 6 1 1 1 | 13 21 1 3 | 13 75 | (-) 27489 | -0.003542 |
| 6 1 1 1 | 15 25 1 3 | 15 79 | (-) 27947 | 0.003773 |
| 6 1 1 1 | 2 25 2 3 | 18 79 | (-) 27950 | 0.003857 |
| 5 1 2 1 | 28 25 1 1 | 76 25 | (-) 21852 | 0.009676 |
| 5 1 2 1 | 17 17 1 3 | 65 71 | (+) 27085 | 0.003687 |
| 5 1 2 1 | 18 17 1 3 | 66 71 | (+) 27086 | -0.004435 |
| 5 1 2 1 | 15 18 1 3 | 63 72 | (+) 27197 | -0.005086 |
| 5 1 2 1 | 16 18 1 3 | 64 72 | (+) 27198 | -0.005792 |
| 5 1 2 1 | 18 18 1 3 | 66 72 | (-) 27200 | -0.003813 |
| 5 1 2 1 | 19 18 1 3 | 67 72 | (+) 27201 | 0.004192 |
| 5 1 2 1 | 9 19 1 3 | 57 73 | (-) 27305 | 0.005348 |
| 5 1 2 1 | 11 19 1 3 | 59 73 | (-) 27307 | -0.003635 |
| 5 1 2 1 | 24 19 1 3 | 72 73 | (-) 27320 | 0.009010 |
| 5 1 2 1 | 26 19 1 3 | 74 73 | (-) 27322 | -0.005248 |
| 5 1 2 1 | 6 21 1 3 | 54 75 | (-) 27530 | -0.007227 |
| 5 1 2 1 | 28 23 1 3 | 76 77 | (-) 27780 | -0.004193 |
| 5 1 2 1 | 8 25 1 3 | 56 79 | (-) 27988 | -0.003876 |
| 8 1 3 1 | 1 25 1 1 | 77 25 | (-) 21853 | 0.004471 |
| 8 1 3 1 | 8 20 1 3 | 84 74 | (+) 27446 | 0.004227 |
| 8 1 3 1 | 8 20 1 3 | 84 74 | (-) 27446 | -0.005639 |
| 8 1 3 1 | 3 23 1 3 | 79 77 | (-) 27783 | -0.004523 |
| 8 1 3 1 | 6 23 1 3 | 82 77 | (+) 27786 | -0.003557 |
| 2 1 5 1 | 7 17 1 3 | 91 71 | (-) 27111 | 0.004668 |
| 2 1 5 1 | 8 17 1 3 | 92 71 | (-) 27112 | 0.005603 |
| 2 1 5 1 | 11 17 1 3 | 95 71 | (-) 27115 | 0.004806 |
| 2 1 5 1 | 12 17 1 3 | 96 71 | (+) 27116 | 0.005416 |
| 2 1 5 1 | 14 17 1 3 | 98 71 | (+) 27118 | -0.003788 |
| 2 1 5 1 | 3 20 1 3 | 87 74 | (+) 27449 | 0.004507 |
| 2 1 5 1 | 3 20 1 3 | 87 74 | (-) 27449 | -0.003917 |
| 2 1 5 1 | 11 20 2 3 | 110 74 | (-) 27472 | 0.004401 |
| 2 1 5 1 | 8 22 2 3 | 107 76 | (-) 27697 | 0.004331 |
| 2 1 5 1 | 15 25 1 3 | 99 79 | (-) 28031 | 0.004399 |
| 5 5 2 5 | 16 2 1 1 | 64 113 | (-) 31872 | 0.004331 |
| 8 5 3 5 | 6 9 1 2 | 82 148 | (-) 35880 | 0.003519 |
| 7 3 1 2 | 9 12 2 1 | 25 36 | (+) 42093 | 0.007068 |
| 7 3 1 2 | 11 12 2 1 | 27 36 | (+) 42095 | -0.004002 |
| 8 3 2 2 | 5 11 1 1 | 53 35 | (+) 42007 | -0.004435 |
| 5 3 3 2 | 13 11 1 1 | 69 35 | (+) 42023 | -0.005689 |
| 5 3 3 2 | 13 11 1 1 | 69 35 | (-) 42023 | -0.003803 |
| 5 3 3 2 | 21 14 1 1 | 77 38 | (+) 42373 | -0.003578 |
| 3 3 5 2 | 11 12 1 1 | 95 36 | (+) 42163 | 0.005017 |
| 8 3 1 1 | 8 9 1 3 | 8 39 | (-) 48802 | 0.005027 |
| 8 3 1 1 | 1 11 3 3 | 17 41 | (-) 48955 | 0.007379 |
| 6 3 3 1 | 16 8 1 3 | 56 38 | (+) 48778 | 0.005150 |
| 6 3 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | -0.010752 |
| 6 3 3 1 | 10 9 1 3 | 50 39 | (-) 48844 | 0.003942 |
| 6 3 3 1 | 11 9 1 3 | 51 39 | (+) 48845 | -0.004221 |
| 6 3 3 1 | 8 10 1 3 | 48 40 | (-) 48914 | -0.003580 |
| 4 3 5 1 | 6 8 2 3 | 70 38 | (-) 48792 | -0.003517 |
| 4 3 5 1 | 8 11 1 3 | 64 41 | (-) 49002 | -0.003879 |
| 4 3 5 1 | 1 12 1 3 | 57 42 | (-) 49067 | -0.007013 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | 0.004494 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | (-) 50635 | 0.003848 |
| 4 1 5 3 | 6 10 1 1 | 62 63 | (+) 50584 | -0.003965 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.199235
Printed all double excitations greater than 0.003494
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.7633 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0169 %
Double Excitation Contribution (+/-): 0.5994 % / 1.3837 %
||T1||/||T2|| : 7.0303
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 49 | | -0.469668 |
| 5 2 | 2 1 | 50 | | 0.836702 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 26 22 1 1 | 26 67 | (+) 11246 | 0.039145 |
| 5 1 1 2 | 26 22 1 1 | 26 67 | (-) 11246 | 0.044496 |
| 5 1 1 2 | 27 22 1 1 | 27 67 | (+) 11247 | 0.028580 |
| 7 1 3 2 | 4 11 1 1 | 104 56 | (-) 9454 | 0.038980 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.198007
Printed all double excitations greater than 0.028165
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54236
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 57
Start vector guessed from diagonal
... selected element no. 58
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2365967118 6.4381240267
2 0.4965448891 13.5116737561
3 0.6622605447 18.0210261287
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.143014863613857
@@ 7 2 -108.883066686233278
@@ 7 3 -108.717351030690324
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4381 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9045 %
Double Excitation Contribution : 6.0955 %
||T1||/||T2|| : 3.9250
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 33 | | 0.956696 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.051943 |
| 5 3 1 1 | 21 9 1 3 | 21 39 | 6481 | 0.071979 |
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.126412 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.104915 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.193809
Printed all double excitations greater than 0.049378
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5117 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1509 %
Double Excitation Contribution : 2.8491 %
||T1||/||T2|| : 5.8394
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 57 | | 0.876766 |
| 5 3 | 2 1 | 58 | | 0.409375 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.035309 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.197130
Printed all double excitations greater than 0.033759
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.0210 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1636 %
Double Excitation Contribution : 5.8364 %
||T1||/||T2|| : 4.0167
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 57 | | -0.389832 |
| 5 3 | 2 1 | 58 | | 0.879508 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 14 2 1 | 34 67 | 11254 | 0.099745 |
| 5 1 1 3 | 7 14 2 1 | 35 67 | 11255 | 0.053102 |
| 7 1 3 3 | 12 3 1 1 | 112 56 | 9462 | 0.088897 |
| 7 1 3 3 | 13 3 1 1 | 113 56 | 9463 | 0.055443 |
| 3 2 5 2 | 2 2 2 1 | 101 83 | 36469 | -0.051119 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.194076
Printed all double excitations greater than 0.048317
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108358
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 57
Start vector guessed from diagonal
... selected element no. 58
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2015479365 5.4843983360
2 0.4531115837 12.3297933930
3 0.6527905902 17.7633355573
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.178063638912235
@@ 7 2 -108.926499991719439
@@ 7 3 -108.726820985225970
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4844 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3329 %
Double Excitation Contribution (+/-): 0.5203 % / 1.1467 %
||T1||/||T2|| : 7.6802
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 33 | | 0.977114 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 21 9 1 3 | 21 39 | (+) 6481 | 0.025888 |
| 5 3 1 1 | 21 9 1 3 | 21 39 | (-) 6481 | 0.028814 |
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.040309 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | 0.040240 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.051442 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.198326
Printed all double excitations greater than 0.025823
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3298 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2368 %
Double Excitation Contribution (+/-): 0.1861 % / 0.5771 %
||T1||/||T2|| : 11.4028
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 57 | | 0.847191 |
| 5 3 | 2 1 | 58 | | 0.467805 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 3 5 1 2 | 3 20 | (+) 3233 | 0.004682 |
| 5 3 1 1 | 3 5 1 2 | 3 20 | (-) 3233 | -0.012715 |
| 5 3 1 1 | 4 5 1 2 | 4 20 | (-) 3234 | 0.003840 |
| 5 3 1 1 | 8 5 3 2 | 64 20 | (-) 3294 | -0.003545 |
| 5 3 1 1 | 18 5 3 2 | 74 20 | (-) 3304 | 0.003545 |
| 5 3 1 1 | 13 8 2 3 | 41 38 | (-) 6331 | -0.005112 |
| 5 3 1 1 | 23 8 3 3 | 79 38 | (-) 6369 | -0.009516 |
| 5 3 1 1 | 21 9 1 3 | 21 39 | (-) 6481 | -0.007430 |
| 7 3 3 1 | 8 4 1 2 | 108 19 | (-) 3168 | -0.006256 |
| 7 3 3 1 | 10 4 1 2 | 110 19 | (-) 3170 | -0.004120 |
| 7 3 3 1 | 15 5 1 2 | 115 20 | (-) 3345 | -0.006350 |
| 1 3 5 1 | 6 4 1 2 | 122 19 | (-) 3182 | -0.007171 |
| 1 3 5 1 | 8 4 1 2 | 124 19 | (-) 3184 | 0.003575 |
| 1 3 5 1 | 16 4 1 2 | 132 19 | (-) 3192 | 0.007171 |
| 1 3 5 1 | 21 4 1 2 | 137 19 | (-) 3197 | -0.004792 |
| 1 3 5 1 | 22 4 1 2 | 138 19 | (-) 3198 | 0.003575 |
| 1 3 5 1 | 10 8 2 3 | 153 38 | (-) 6443 | -0.009063 |
| 1 3 5 1 | 12 8 2 3 | 155 38 | (-) 6445 | 0.006752 |
| 1 3 5 1 | 15 8 2 3 | 158 38 | (-) 6448 | -0.003943 |
| 1 3 5 1 | 2 10 2 3 | 145 40 | (-) 6775 | 0.003822 |
| 5 1 1 3 | 3 4 3 1 | 59 57 | (-) 9579 | 0.004353 |
| 5 1 1 3 | 5 4 3 1 | 61 57 | (-) 9581 | -0.004180 |
| 5 1 1 3 | 11 14 1 1 | 11 67 | (+) 11231 | -0.003939 |
| 5 1 1 3 | 12 14 1 1 | 12 67 | (+) 11232 | 0.005878 |
| 5 1 1 3 | 26 14 1 1 | 26 67 | (+) 11246 | 0.003965 |
| 5 1 1 3 | 6 14 2 1 | 34 67 | (-) 11254 | -0.004419 |
| 5 1 1 3 | 10 14 2 1 | 38 67 | (-) 11258 | -0.005955 |
| 5 1 1 3 | 11 14 2 1 | 39 67 | (-) 11259 | -0.011616 |
| 5 1 1 3 | 13 14 2 1 | 41 67 | (-) 11261 | 0.008681 |
| 5 1 1 3 | 16 14 2 1 | 44 67 | (-) 11264 | -0.004939 |
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | -0.015829 |
| 5 1 1 3 | 22 14 3 1 | 78 67 | (-) 11298 | 0.004377 |
| 5 1 1 3 | 23 14 3 1 | 79 67 | (+) 11299 | -0.003819 |
| 5 1 1 3 | 19 15 1 1 | 19 68 | (-) 11409 | 0.008805 |
| 5 1 1 3 | 10 15 3 1 | 66 68 | (-) 11456 | -0.003726 |
| 7 1 3 3 | 12 3 1 1 | 112 56 | (-) 9462 | -0.005207 |
| 7 1 3 3 | 16 3 1 1 | 116 56 | (-) 9466 | -0.007363 |
| 1 1 5 3 | 1 3 1 1 | 117 56 | (-) 9467 | -0.011672 |
| 1 1 5 3 | 3 3 1 1 | 119 56 | (-) 9469 | 0.010560 |
| 1 1 5 3 | 6 3 1 1 | 122 56 | (-) 9472 | -0.004747 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | -0.004494 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | -0.008925 |
| 1 1 5 3 | 24 13 2 1 | 167 66 | (-) 11217 | 0.004122 |
| 1 1 5 3 | 8 14 2 1 | 151 67 | (-) 11371 | 0.003899 |
| 1 1 5 3 | 15 15 1 1 | 131 68 | (-) 11521 | -0.007197 |
| 5 3 2 2 | 15 6 1 1 | 63 30 | (+) 22409 | -0.004435 |
| 2 3 5 2 | 10 6 1 1 | 94 30 | (-) 22440 | -0.003803 |
| 7 1 1 1 | 2 25 3 1 | 34 25 | (-) 29790 | -0.004008 |
| 7 1 1 1 | 15 27 1 1 | 15 27 | (-) 29999 | -0.003708 |
| 7 1 1 1 | 12 22 1 2 | 12 49 | (-) 32504 | 0.010023 |
| 7 1 1 1 | 13 22 1 2 | 13 49 | (-) 32505 | 0.005929 |
| 5 1 3 1 | 20 25 1 1 | 76 25 | (-) 29832 | 0.009676 |
| 5 1 3 1 | 21 25 1 1 | 77 25 | (-) 29833 | 0.004471 |
| 5 1 3 1 | 6 18 1 3 | 62 72 | (-) 35176 | 0.004331 |
| 7 2 1 2 | 1 2 3 1 | 33 83 | (+) 36401 | 0.003687 |
| 7 2 1 2 | 2 2 3 1 | 34 83 | (+) 36402 | 0.004435 |
| 7 2 1 2 | 15 3 2 1 | 31 84 | (+) 36513 | -0.005086 |
| 7 2 1 2 | 16 3 2 1 | 32 84 | (+) 36514 | -0.005792 |
| 7 2 1 2 | 2 3 3 1 | 34 84 | (-) 36516 | -0.003813 |
| 7 2 1 2 | 3 3 3 1 | 35 84 | (+) 36517 | 0.004192 |
| 7 2 1 2 | 2 4 1 1 | 2 85 | (+) 36598 | 0.008009 |
| 7 2 1 2 | 3 4 1 1 | 3 85 | (+) 36599 | 0.005262 |
| 7 2 1 2 | 3 4 1 1 | 3 85 | (-) 36599 | 0.004755 |
| 7 2 1 2 | 5 4 1 1 | 5 85 | (+) 36601 | -0.007268 |
| 7 2 1 2 | 9 4 2 1 | 25 85 | (+) 36621 | -0.007068 |
| 7 2 1 2 | 9 4 2 1 | 25 85 | (-) 36621 | 0.009010 |
| 7 2 1 2 | 11 4 2 1 | 27 85 | (+) 36623 | 0.004002 |
| 7 2 1 2 | 11 4 2 1 | 27 85 | (-) 36623 | -0.005248 |
| 7 2 1 2 | 8 4 3 1 | 40 85 | (-) 36636 | 0.005348 |
| 7 2 1 2 | 10 4 3 1 | 42 85 | (-) 36638 | -0.003635 |
| 7 2 1 2 | 6 6 2 1 | 22 87 | (-) 36846 | -0.007227 |
| 7 2 1 2 | 12 8 3 1 | 44 89 | (-) 37096 | -0.004193 |
| 7 2 1 2 | 15 8 3 1 | 47 89 | (-) 37099 | -0.004523 |
| 7 2 1 2 | 9 10 1 1 | 9 91 | (+) 37289 | 0.003578 |
| 7 2 1 2 | 9 10 1 1 | 9 91 | (-) 37289 | -0.003876 |
| 8 2 2 2 | 4 5 1 1 | 52 86 | (+) 36762 | 0.004227 |
| 8 2 2 2 | 4 5 1 1 | 52 86 | (-) 36762 | -0.005639 |
| 8 2 2 2 | 7 5 1 1 | 55 86 | (+) 36765 | 0.004507 |
| 8 2 2 2 | 7 5 1 1 | 55 86 | (-) 36765 | -0.003917 |
| 8 2 2 2 | 2 8 1 1 | 50 89 | (+) 37102 | -0.003557 |
| 5 2 3 2 | 3 2 1 1 | 59 83 | (-) 36427 | 0.004668 |
| 5 2 3 2 | 4 2 1 1 | 60 83 | (-) 36428 | 0.005603 |
| 5 2 3 2 | 7 2 1 1 | 63 83 | (-) 36431 | 0.004806 |
| 5 2 3 2 | 8 2 1 1 | 64 83 | (+) 36432 | 0.005416 |
| 5 2 3 2 | 10 2 1 1 | 66 83 | (+) 36434 | -0.003788 |
| 5 2 3 2 | 27 4 1 1 | 83 85 | (-) 36679 | -0.007186 |
| 5 2 3 2 | 22 5 1 1 | 78 86 | (+) 36788 | -0.005017 |
| 5 2 3 2 | 22 5 1 1 | 78 86 | (-) 36788 | 0.005924 |
| 5 2 3 2 | 24 5 1 1 | 80 86 | (-) 36790 | -0.003542 |
| 5 2 3 2 | 19 7 1 1 | 75 88 | (-) 37013 | -0.004331 |
| 5 2 3 2 | 11 10 1 1 | 67 91 | (-) 37347 | 0.004399 |
| 3 2 5 2 | 2 2 1 1 | 86 83 | (+) 36454 | 0.005689 |
| 3 2 5 2 | 2 2 1 1 | 86 83 | (-) 36454 | -0.004391 |
| 3 2 5 2 | 2 2 2 1 | 101 83 | (-) 36469 | -0.009276 |
| 3 2 5 2 | 3 2 2 1 | 102 83 | (-) 36470 | 0.003999 |
| 3 2 5 2 | 1 3 1 1 | 85 84 | (-) 36567 | -0.004024 |
| 3 2 5 2 | 4 3 1 1 | 88 84 | (-) 36570 | 0.004425 |
| 3 2 5 2 | 13 3 2 1 | 112 84 | (+) 36594 | 0.004886 |
| 3 2 5 2 | 13 3 2 1 | 112 84 | (-) 36594 | -0.005053 |
| 3 2 5 2 | 14 3 2 1 | 113 84 | (+) 36595 | 0.006157 |
| 3 2 5 2 | 14 3 2 1 | 113 84 | (-) 36595 | -0.007116 |
| 3 2 5 2 | 3 4 1 1 | 87 85 | (+) 36683 | -0.003808 |
| 3 2 5 2 | 4 4 1 1 | 88 85 | (-) 36684 | 0.003624 |
| 3 2 5 2 | 9 5 1 1 | 93 86 | (-) 36803 | 0.004401 |
| 3 2 5 2 | 13 9 1 1 | 97 90 | (-) 37263 | 0.003773 |
| 3 2 5 2 | 1 9 2 1 | 100 90 | (-) 37266 | 0.003857 |
| 5 5 3 5 | 26 9 1 2 | 82 148 | (-) 43860 | 0.003519 |
| 6 2 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | 0.003848 |
| 8 1 1 2 | 1 19 3 1 | 17 64 | (-) 50611 | -0.003517 |
| 8 1 1 2 | 1 21 2 1 | 9 66 | (-) 50747 | 0.007379 |
| 7 1 2 2 | 8 20 1 1 | 32 65 | (-) 50698 | 0.003580 |
| 7 1 2 2 | 11 20 1 1 | 35 65 | (+) 50701 | -0.003900 |
| 6 1 3 2 | 8 18 1 1 | 48 63 | (+) 50570 | 0.005150 |
| 6 1 3 2 | 1 19 1 1 | 41 64 | (-) 50635 | -0.010752 |
| 6 1 3 2 | 2 19 1 1 | 42 64 | (-) 50636 | 0.003942 |
| 6 1 3 2 | 3 19 1 1 | 43 64 | (+) 50637 | -0.004221 |
| 6 1 3 2 | 16 21 1 1 | 56 66 | (-) 50794 | -0.003879 |
| 6 1 3 2 | 9 22 1 1 | 49 67 | (-) 50859 | -0.007013 |
| 4 1 5 2 | 6 18 1 1 | 62 63 | (+) 50584 | 0.004320 |
| 4 1 5 2 | 8 18 1 1 | 64 63 | (+) 50586 | 0.003965 |
| 4 1 5 2 | 8 18 1 1 | 64 63 | (-) 50586 | -0.005027 |
| 4 1 5 2 | 2 18 2 1 | 66 63 | (+) 50588 | 0.005477 |
| 4 1 5 2 | 3 18 2 1 | 67 63 | (+) 50589 | 0.011611 |
| 4 1 5 2 | 5 18 2 1 | 69 63 | (+) 50591 | -0.008309 |
| 4 1 5 2 | 8 18 2 1 | 72 63 | (+) 50594 | 0.005042 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.199235
Printed all double excitations greater than 0.003494
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.7633 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0169 %
Double Excitation Contribution (+/-): 0.5994 % / 1.3837 %
||T1||/||T2|| : 7.0303
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 57 | | -0.469668 |
| 5 3 | 2 1 | 58 | | 0.836702 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 14 2 1 | 34 67 | (-) 11254 | 0.038980 |
| 7 1 3 3 | 12 3 1 1 | 112 56 | (-) 9462 | 0.044496 |
| 4 1 5 2 | 6 18 1 1 | 62 63 | (+) 50584 | -0.039145 |
| 4 1 5 2 | 7 18 1 1 | 63 63 | (+) 50585 | -0.028580 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.198007
Printed all double excitations greater than 0.028165
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 49532
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 41
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 42
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2424842666 6.5983325430
2 0.2700704338 7.3489903371
3 0.7578257490 20.6214876200
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.137127308790468
@@ 8 2 -109.109541141608503
@@ 8 3 -108.621785826387878
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5983 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5141 %
Double Excitation Contribution : 2.4859 %
||T1||/||T2|| : 6.2631
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | -0.690328 |
| 7 2 | 1 1 | 25 | | 0.690331 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 7 8 2 3 | 35 24 | 3945 | -0.006813 |
| 5 4 1 1 | 8 8 2 3 | 36 24 | 3946 | -0.009602 |
| 5 4 1 1 | 22 8 2 3 | 50 24 | 3960 | 0.006811 |
| 5 4 1 1 | 23 8 2 3 | 51 24 | 3961 | 0.009602 |
| 7 4 3 1 | 15 4 1 2 | 115 12 | 1985 | 0.006978 |
| 7 4 3 1 | 5 8 1 3 | 105 24 | 4015 | -0.014543 |
| 7 4 3 1 | 6 8 1 3 | 106 24 | 4016 | -0.013455 |
| 7 4 3 1 | 7 8 1 3 | 107 24 | 4017 | 0.011963 |
| 1 4 5 1 | 14 4 1 2 | 130 12 | 2000 | -0.006978 |
| 1 4 5 1 | 4 8 1 3 | 120 24 | 4030 | 0.014542 |
| 1 4 5 1 | 5 8 1 3 | 121 24 | 4031 | 0.013455 |
| 1 4 5 1 | 6 8 1 3 | 122 24 | 4032 | -0.011963 |
| 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | 0.010873 |
| 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | -0.008411 |
| 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | -0.010271 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | 0.008405 |
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | -0.008494 |
| 1 3 5 2 | 4 1 2 1 | 147 25 | 4227 | 0.006312 |
| 1 3 5 2 | 19 1 2 1 | 162 25 | 4242 | -0.006312 |
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | -0.028908 |
| 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | -0.020567 |
| 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | 0.018051 |
| 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | -0.008267 |
| 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | -0.008251 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | 0.025188 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | 0.024326 |
| 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | -0.017986 |
| 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | 0.008181 |
| 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | -0.008251 |
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | -0.008700 |
| 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | 0.006432 |
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | 0.008491 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | -0.025189 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | -0.024327 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | 0.017986 |
| 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | -0.008181 |
| 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | 0.008251 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | 0.028907 |
| 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | 0.020567 |
| 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | -0.018051 |
| 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | 0.008266 |
| 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | 0.008251 |
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | 0.008702 |
| 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | -0.006432 |
| 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | 0.010272 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | -0.008405 |
| 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | -0.010872 |
| 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | 0.008411 |
| 5 8 1 5 | 5 6 1 1 | 5 60 | 10035 | 0.006389 |
| 5 8 1 5 | 20 6 1 1 | 20 60 | 10050 | -0.006388 |
| 6 3 1 1 | 2 2 1 2 | 2 17 | 13726 | -0.007163 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | -0.018592 |
| 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | 0.011607 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | 0.018591 |
| 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | 0.011607 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | -0.007499 |
| 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | -0.010643 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | -0.006899 |
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | 0.006898 |
| 5 4 2 2 | 16 3 1 1 | 64 48 | 17322 | 0.006663 |
| 5 4 2 2 | 26 3 1 1 | 74 48 | 17332 | -0.006662 |
| 5 4 2 2 | 14 4 1 1 | 62 49 | 17434 | 0.006851 |
| 5 4 2 2 | 24 4 1 1 | 72 49 | 17444 | -0.006851 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | 0.018537 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | 0.018537 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | -0.012759 |
| 2 1 5 3 | 15 3 1 1 | 99 56 | 18269 | 0.012759 |
| 7 2 1 1 | 2 2 1 2 | 2 17 | 26494 | 0.007163 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | 0.018591 |
| 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | 0.011607 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | 0.018591 |
| 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | -0.011607 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | 0.006898 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.007501 |
| 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | 0.010643 |
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | 0.006899 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | -0.018536 |
| 7 1 1 2 | 16 12 3 1 | 48 57 | 31100 | -0.006851 |
| 8 1 2 2 | 2 11 1 1 | 50 56 | 30988 | -0.006662 |
| 5 1 3 2 | 19 11 1 1 | 75 56 | 31013 | -0.006662 |
| 5 1 3 2 | 17 12 1 1 | 73 57 | 31125 | -0.006851 |
| 5 1 3 2 | 27 19 1 1 | 83 64 | 31933 | 0.012759 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | 0.012759 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | 0.018536 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | 0.008492 |
| 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | 0.008251 |
| 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | 0.010353 |
| 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | -0.006897 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | 0.010954 |
| 8 1 1 1 | 2 9 3 3 | 18 63 | 41918 | 0.006417 |
| 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | -0.006903 |
| 6 1 3 1 | 5 4 1 3 | 45 58 | 41585 | -0.006439 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | 0.008701 |
| 6 1 3 1 | 12 4 1 3 | 52 58 | 41592 | 0.006432 |
| 6 1 3 1 | 15 5 1 3 | 55 59 | 41667 | -0.006708 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | -0.009686 |
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | -0.008251 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | -0.007059 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | 0.008492 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | 0.009686 |
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | 0.008251 |
| 6 2 3 2 | 13 14 1 1 | 53 95 | 44257 | 0.006439 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | 0.008701 |
| 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | -0.008251 |
| 4 2 5 2 | 4 14 1 1 | 60 95 | 44264 | 0.006432 |
| 4 2 5 2 | 7 15 1 1 | 63 96 | 44339 | 0.006709 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | -0.010956 |
| 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | 0.006903 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | 0.007060 |
| 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | -0.010355 |
| 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | 0.006897 |
| 7 3 2 3 | 2 4 1 1 | 26 100 | 44590 | -0.006418 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.197498
Printed all double excitations greater than 0.006307
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3490 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0298 %
Double Excitation Contribution : 2.9702 %
||T1||/||T2|| : 5.7155
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | 0.690175 |
| 7 2 | 1 1 | 25 | | 0.690174 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.042120 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.042120 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.197007
Printed all double excitations greater than 0.034469
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.6215 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1089 %
Double Excitation Contribution : 5.8911 %
||T1||/||T2|| : 3.9969
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 2 1 | 42 | | 0.676909 |
| 7 2 | 2 1 | 26 | | 0.676845 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.064502 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | 0.074955 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.074944 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | 0.064515 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.194020
Printed all double excitations greater than 0.048543
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 98992
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 41
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 42
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2023794023 5.5070236729
2 0.2400573351 6.5322923788
3 0.7540829984 20.5196421952
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.177232173053241
@@ 8 2 -109.139554240244365
@@ 8 3 -108.625528576998207
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5070 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2980 %
Double Excitation Contribution (+/-): 0.1729 % / 0.5291 %
||T1||/||T2|| : 11.8929
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | 0.694035 |
| 7 2 | 1 1 | 25 | | 0.694049 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 7 8 2 3 | 35 24 | (-) 3945 | -0.003460 |
| 5 4 1 1 | 8 8 2 3 | 36 24 | (-) 3946 | -0.004650 |
| 5 4 1 1 | 22 8 2 3 | 50 24 | (-) 3960 | -0.003461 |
| 5 4 1 1 | 23 8 2 3 | 51 24 | (-) 3961 | -0.004650 |
| 7 4 3 1 | 15 4 1 2 | 115 12 | (-) 1985 | 0.003466 |
| 7 4 3 1 | 5 8 1 3 | 105 24 | (-) 4015 | -0.007253 |
| 7 4 3 1 | 6 8 1 3 | 106 24 | (-) 4016 | -0.006570 |
| 7 4 3 1 | 7 8 1 3 | 107 24 | (-) 4017 | 0.006006 |
| 1 4 5 1 | 14 4 1 2 | 130 12 | (-) 2000 | 0.003466 |
| 1 4 5 1 | 4 8 1 3 | 120 24 | (-) 4030 | -0.007253 |
| 1 4 5 1 | 5 8 1 3 | 121 24 | (-) 4031 | -0.006570 |
| 1 4 5 1 | 6 8 1 3 | 122 24 | (-) 4032 | 0.006005 |
| 5 3 1 2 | 25 12 1 1 | 25 36 | (-) 5975 | 0.004079 |
| 5 3 1 2 | 27 12 1 1 | 27 36 | (-) 5977 | -0.003391 |
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.005309 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | -0.004261 |
| 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | -0.012150 |
| 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | -0.009447 |
| 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | 0.008171 |
| 1 3 5 2 | 12 11 1 1 | 128 35 | (-) 5908 | -0.003452 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | -0.014515 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | -0.010921 |
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | 0.009428 |
| 1 3 5 2 | 27 11 1 1 | 143 35 | (-) 5923 | -0.004331 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | -0.011513 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | -0.014518 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | -0.007983 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | -0.010922 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.007712 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | 0.009428 |
| 5 2 1 3 | 2 3 3 1 | 58 42 | (-) 7028 | -0.004331 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | -0.012148 |
| 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | -0.009447 |
| 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | 0.008170 |
| 5 2 1 3 | 17 3 3 1 | 73 42 | (-) 7043 | -0.003452 |
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.005308 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.004261 |
| 1 2 5 3 | 24 3 1 1 | 140 42 | (-) 7110 | 0.004080 |
| 1 2 5 3 | 26 3 1 1 | 142 42 | (-) 7112 | -0.003391 |
| 6 3 1 1 | 2 2 1 2 | 2 17 | (-) 13726 | -0.003499 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.008685 |
| 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | 0.005613 |
| 6 3 1 1 | 10 2 2 2 | 26 17 | (-) 13750 | 0.003985 |
| 6 3 1 1 | 13 2 2 2 | 29 17 | (-) 13753 | -0.003745 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.003568 |
| 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | -0.005131 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.008759 |
| 6 4 1 2 | 15 4 3 1 | 47 49 | (+) 17419 | 0.005986 |
| 6 4 1 2 | 16 4 3 1 | 48 49 | (+) 17420 | 0.007327 |
| 5 4 2 2 | 2 3 1 1 | 50 48 | (+) 17308 | 0.005627 |
| 5 4 2 2 | 1 4 1 1 | 49 49 | (+) 17421 | -0.005323 |
| 5 4 2 2 | 24 4 1 1 | 72 49 | (-) 17444 | 0.003354 |
| 2 4 5 2 | 14 4 2 1 | 113 49 | (+) 17485 | 0.003602 |
| 2 4 5 2 | 14 4 2 1 | 113 49 | (-) 17485 | -0.004576 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.004695 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.008554 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | -0.006165 |
| 7 2 1 1 | 2 2 1 2 | 2 17 | (-) 26494 | -0.003499 |
| 7 2 1 1 | 2 2 2 2 | 18 17 | (-) 26510 | 0.003985 |
| 7 2 1 1 | 5 2 2 2 | 21 17 | (-) 26513 | -0.003745 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.008685 |
| 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | 0.005613 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.003569 |
| 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | -0.005132 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.008554 |
| 7 1 1 2 | 2 11 3 1 | 34 56 | (+) 30972 | 0.005627 |
| 7 1 1 2 | 15 12 2 1 | 31 57 | (+) 31083 | 0.005986 |
| 7 1 1 2 | 16 12 2 1 | 32 57 | (+) 31084 | 0.007327 |
| 7 1 1 2 | 1 12 3 1 | 33 57 | (+) 31085 | -0.005322 |
| 7 1 1 2 | 16 12 3 1 | 48 57 | (-) 31100 | -0.003354 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | -0.006165 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.008759 |
| 3 1 5 2 | 13 12 1 1 | 97 57 | (+) 31149 | 0.003602 |
| 3 1 5 2 | 13 12 1 1 | 97 57 | (-) 31149 | -0.004576 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.004695 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.004811 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.004180 |
| 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | -0.004086 |
| 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | -0.003682 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.005220 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.004274 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | -0.003366 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.004811 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.004180 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | -0.003368 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.004274 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | 0.011512 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | 0.007982 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | -0.007712 |
| 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | -0.004086 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.005220 |
| 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | -0.003682 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.199297
Printed all double excitations greater than 0.003352
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5323 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0826 %
Double Excitation Contribution (+/-): 0.2084 % / 0.7090 %
||T1||/||T2|| : 10.3925
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | 0.695722 |
| 7 2 | 1 1 | 25 | | -0.695715 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.020933 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | 0.020933 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.199080
Printed all double excitations greater than 0.019156
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.5196 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3369 %
Double Excitation Contribution (+/-): 0.3776 % / 1.2855 %
||T1||/||T2|| : 7.6894
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 2 1 | 42 | | 0.688336 |
| 7 2 | 2 1 | 26 | | 0.688341 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | 0.028132 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.033291 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.033286 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | 0.028136 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.198330
Printed all double excitations greater than 0.025792
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 167
Number of t2 amplitudes : 59442
Total number of amplitudes in ccsd : 59609
Iter. 1: Coupled cluster RSTAR energy : -109.3796115753801956
Iter. 1: Coupled cluster CCSD energy : -109.1942115279635459
Iter. 2: Coupled cluster CCSD energy : -109.2628943997071929
Iter. 3: Coupled cluster CCSD energy : -109.2678050299259240
Iter. 4: Coupled cluster CCSD energy : -109.2727535129114500
Iter. 5: Coupled cluster CCSD energy : -109.2741917838892931
Iter. 6: Coupled cluster CCSD energy : -109.2745204652051569
Iter. 7: Coupled cluster CCSD energy : -109.2746201204379304
Iter. 8: Coupled cluster CCSD energy : -109.2746521948459701
Iter. 9: Coupled cluster CCSD energy : -109.2746531578781628
Iter. 10: Coupled cluster CCSD energy : -109.2746532870653908
Iter. 11: Coupled cluster CCSD energy : -109.2746535451760650
Iter. 12: Coupled cluster CCSD energy : -109.2746535466248616
CCSD energy converged to within 0.10D-07 is -109.274653546625
Final 2-norm of the CC vector function: 1.86053783D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.7251904748
Total RSTAR energy: -109.3796115754
Total CCSD energy: -109.2746535466
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 59609
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3578068896 9.7364207449
2 0.4916230811 13.3777445452
3 0.4976304033 13.5412120977
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.916846657062294
@@ 1 2 -108.783030465563357
@@ 1 3 -108.777023143363650
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7364 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.4871 %
Double Excitation Contribution : 98.5129 %
||T1||/||T2|| : 0.1229
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | -0.072247 |
| 2 2 | 2 1 | 83 | | -0.026958 |
| 3 3 | 1 1 | 97 | | -0.072247 |
| 3 3 | 2 1 | 98 | | -0.026958 |
| 5 5 | 1 2 | 140 | | -0.031248 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | 0.383699 |
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.383699 |
| 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | 0.752546 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9347
Printed all single excitations greater than 0.024389
Printed all double excitations greater than 0.198507
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.3777 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.0031 %
Double Excitation Contribution : 79.9969 %
||T1||/||T2|| : 0.5000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | -0.298350 |
| 3 3 | 1 1 | 97 | | 0.298350 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | 0.535761 |
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | -0.535761 |
| 7 7 2 2 | 1 1 1 1 | 25 25 | 57139 | 0.200108 |
| 6 6 3 3 | 1 1 1 1 | 41 41 | 57675 | -0.200108 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9122
Printed all single excitations greater than 0.089450
Printed all double excitations greater than 0.178882
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.5412 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.1885 %
Double Excitation Contribution : 98.8115 %
||T1||/||T2|| : 0.1097
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | -0.071430 |
| 3 3 | 1 1 | 97 | | 0.071430 |
+-----------------------------------------------------------------------------+
| 7 7 2 2 | 1 1 1 1 | 25 25 | 57139 | -0.640860 |
| 6 6 3 3 | 1 1 1 1 | 41 41 | 57675 | 0.640860 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9119
Printed all single excitations greater than 0.021804
Printed all double excitations greater than 0.198808
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 119051
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3563641542 9.6971619175
2 0.5305909423 14.4381139892
3 0.5350686571 14.5599588076
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.918289392463691
@@ 1 2 -108.744062604326118
@@ 1 3 -108.739584889503391
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6972 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4101 %
Double Excitation Contribution (+/-): 0.0783 % / 99.5116 %
||T1||/||T2|| : 0.0642
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.040219 |
| 3 3 | 1 1 | 97 | | -0.040219 |
+-----------------------------------------------------------------------------+
| 6 7 3 2 | 1 1 1 1 | 41 25 | (-) 57659 | -0.968004 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.012808
Printed all double excitations greater than 0.199589
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.4381 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3519 %
Double Excitation Contribution (+/-): 0.3334 % / 1.3147 %
||T1||/||T2|| : 7.7251
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.962425 |
+-----------------------------------------------------------------------------+
| 1 5 5 1 | 1 2 2 3 | 144 58 | (-) 39523 | -0.027192 |
| 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.040531 |
| 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.040531 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.198345
Printed all double excitations greater than 0.025676
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.5600 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 38.7693 %
Double Excitation Contribution (+/-): 5.6927 % / 55.5380 %
||T1||/||T2|| : 0.7957
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | -0.423524 |
| 3 3 | 1 1 | 97 | | 0.423524 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 101 85 | (-) 34304 | 0.708186 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9275
Printed all single excitations greater than 0.124530
Printed all double excitations greater than 0.156500
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54244
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4103494362 11.1661761694
2 0.5262794901 14.3207934064
3 0.5382646175 14.6469253132
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.864304110401079
@@ 2 2 -108.748374056544932
@@ 2 3 -108.736388929131209
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1662 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 48.4390 %
Double Excitation Contribution : 51.5610 %
||T1||/||T2|| : 0.9693
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 97 | | 0.676672 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.536551 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.177901 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.363336 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9536
Printed all single excitations greater than 0.139196
Printed all double excitations greater than 0.143612
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3208 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 39.8353 %
Double Excitation Contribution : 60.1647 %
||T1||/||T2|| : 0.8137
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | 0.164900 |
| 6 5 | 1 2 | 97 | | 0.598019 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.203559 |
| 7 7 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.409012 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | -0.534287 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9376
Printed all single excitations greater than 0.126230
Printed all double excitations greater than 0.155132
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6469 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3107 %
Double Excitation Contribution : 9.6893 %
||T1||/||T2|| : 3.0530
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | 0.923082 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.150213 |
| 2 5 5 1 | 9 18 1 3 | 93 74 | 34959 | 0.063274 |
| 7 7 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.146110 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9487
Printed all single excitations greater than 0.190064
Printed all double excitations greater than 0.062255
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108376
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3735229296 10.1640759489
2 0.4221938984 11.4884803815
3 0.4835132767 13.1570655427
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.901130617013337
@@ 2 2 -108.852459648186127
@@ 2 3 -108.791140269931617
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1641 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9922 %
Double Excitation Contribution (+/-): 0.1306 % / 4.8773 %
||T1||/||T2|| : 4.3553
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 97 | | 0.956803 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.130787 |
| 2 5 5 1 | 1 25 1 1 | 85 25 | (-) 29365 | -0.049451 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | -0.110193 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.194928
Printed all double excitations greater than 0.044756
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4885 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.1144 %
Double Excitation Contribution (+/-): 10.9311 % / 83.9545 %
||T1||/||T2|| : 0.2322
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | -0.069734 |
| 2 1 | 1 3 | 31 | | -0.177812 |
| 2 1 | 2 3 | 32 | | -0.050482 |
| 2 1 | 3 3 | 33 | | 0.049497 |
| 6 5 | 1 2 | 97 | | 0.079087 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.607098 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.316920 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.634608 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9589
Printed all single excitations greater than 0.045230
Printed all double excitations greater than 0.194818
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.1571 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.4462 %
Double Excitation Contribution (+/-): 36.1742 % / 44.3796 %
||T1||/||T2|| : 0.4913
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | -0.111635 |
| 6 5 | 1 2 | 97 | | 0.413502 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | 0.583480 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | 0.500498 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.388674 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.088196
Printed all double excitations greater than 0.179504
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54244
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4103494362 11.1661761694
2 0.5262794901 14.3207934064
3 0.5382646175 14.6469253132
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.864304110401065
@@ 3 2 -108.748374056544918
@@ 3 3 -108.736388929131238
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1662 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 48.4390 %
Double Excitation Contribution : 51.5610 %
||T1||/||T2|| : 0.9693
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 97 | | 0.676672 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.177901 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.536551 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.363336 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9536
Printed all single excitations greater than 0.139196
Printed all double excitations greater than 0.143612
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3208 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 39.8353 %
Double Excitation Contribution : 60.1647 %
||T1||/||T2|| : 0.8137
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 54 | | 0.164900 |
| 7 5 | 1 2 | 97 | | 0.598019 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | -0.203559 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | -0.534287 |
| 4 5 5 2 | 1 16 1 1 | 57 64 | 50517 | 0.409012 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9376
Printed all single excitations greater than 0.126230
Printed all double excitations greater than 0.155132
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6469 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3107 %
Double Excitation Contribution : 9.6893 %
||T1||/||T2|| : 3.0530
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 54 | | 0.923082 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.150213 |
| 3 6 5 2 | 2 2 2 1 | 101 86 | 36335 | 0.063274 |
| 4 5 5 2 | 1 16 1 1 | 57 64 | 50517 | 0.146110 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9487
Printed all single excitations greater than 0.190064
Printed all double excitations greater than 0.062255
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108376
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3735229296 10.1640759489
2 0.4221938984 11.4884803815
3 0.4835132767 13.1570655427
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.901130617013322
@@ 3 2 -108.852459648186112
@@ 3 3 -108.791140269931603
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1641 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9922 %
Double Excitation Contribution (+/-): 0.1306 % / 4.8773 %
||T1||/||T2|| : 4.3553
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 97 | | 0.956803 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.130787 |
| 5 5 3 1 | 13 25 1 1 | 69 25 | (-) 29349 | -0.049451 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.110193 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.194928
Printed all double excitations greater than 0.044756
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4885 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.1144 %
Double Excitation Contribution (+/-): 10.9311 % / 83.9545 %
||T1||/||T2|| : 0.2322
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 54 | | -0.069734 |
| 3 1 | 1 3 | 31 | | -0.177812 |
| 3 1 | 2 3 | 32 | | -0.050482 |
| 3 1 | 3 3 | 33 | | 0.049497 |
| 7 5 | 1 2 | 97 | | 0.079087 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.607098 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.316920 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.634608 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9589
Printed all single excitations greater than 0.045230
Printed all double excitations greater than 0.194818
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.1571 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.4462 %
Double Excitation Contribution (+/-): 36.1742 % / 44.3796 %
||T1||/||T2|| : 0.4913
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 54 | | -0.111635 |
| 7 5 | 1 2 | 97 | | 0.413502 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | 0.500498 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | -0.583480 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.388674 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.088196
Printed all double excitations greater than 0.179504
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 49540
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4180416824 11.3754928366
2 0.4916230565 13.3777438767
3 0.4976302768 13.5412086557
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.856611864186149
@@ 4 2 -108.783030490133200
@@ 4 3 -108.777023269853117
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3755 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0311 %
Double Excitation Contribution : 99.9689 %
||T1||/||T2|| : 0.0176
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 5 1 | 44 | | -0.011909 |
| 2 3 | 11 1 | 50 | | -0.003609 |
| 3 2 | 5 1 | 29 | | 0.011909 |
| 3 2 | 11 1 | 35 | | 0.003609 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.488186 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.488183 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | -0.488183 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | 0.488186 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.003529
Printed all double excitations greater than 0.199969
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.3777 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.9341 %
Double Excitation Contribution : 88.0659 %
||T1||/||T2|| : 0.3681
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | -0.230448 |
| 3 2 | 1 1 | 25 | | -0.230448 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.568392 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.259259 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.568391 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | 0.259259 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9417
Printed all single excitations greater than 0.069092
Printed all double excitations greater than 0.187687
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.5412 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6221 %
Double Excitation Contribution : 99.3779 %
||T1||/||T2|| : 0.0791
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.051677 |
| 3 2 | 1 1 | 25 | | 0.051677 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.321277 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.606111 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.321277 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.606110 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.015774
Printed all double excitations greater than 0.199377
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 99010
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3563641514 9.6971618411
2 0.4153782231 11.3030164212
3 0.5134494435 13.9716700807
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.918289395273803
@@ 4 2 -108.859275323526091
@@ 4 3 -108.761204103079308
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6972 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4101 %
Double Excitation Contribution (+/-): 0.0783 % / 99.5116 %
||T1||/||T2|| : 0.0642
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | -0.040219 |
| 3 2 | 1 1 | 25 | | -0.040219 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.488821 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.479183 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.488821 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.479183 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.012809
Printed all double excitations greater than 0.199589
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.3030 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.8526 %
Double Excitation Contribution (+/-): 0.1863 % / 97.9611 %
||T1||/||T2|| : 0.1374
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | -0.090332 |
| 3 2 | 1 1 | 25 | | 0.090332 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.497126 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.465468 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.497126 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.465468 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.027222
Printed all double excitations greater than 0.198139
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.9717 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 30.0310 %
Double Excitation Contribution (+/-): 4.8572 % / 65.1119 %
||T1||/||T2|| : 0.6551
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.367080 |
| 3 2 | 1 1 | 25 | | -0.367080 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 33 33 | (-) 27915 | 0.242987 |
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.343809 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.382325 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.343809 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.382325 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9259
Printed all single excitations greater than 0.109601
Printed all double excitations greater than 0.167295
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 59136
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2091785494 5.6920378764
2 0.3531823814 9.6105814770
3 0.5528261414 15.0431645356
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.065474997218246
@@ 5 2 -108.921471165203570
@@ 5 3 -108.721827405201779
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6920 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4721 %
Double Excitation Contribution : 4.5279 %
||T1||/||T2|| : 4.5919
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 85 | | -0.683336 |
| 7 3 | 1 1 | 101 | | 0.683336 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 1 3 1 1 | 1 84 | 14111 | 0.047942 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | 14110 | 0.057907 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | 16797 | -0.057907 |
| 1 3 5 3 | 22 3 1 1 | 138 99 | 16798 | -0.047942 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | -0.055481 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | 0.055481 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.195420
Printed all double excitations greater than 0.042558
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6106 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7540 %
Double Excitation Contribution : 4.2460 %
||T1||/||T2|| : 4.7488
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 57 | | -0.477512 |
| 5 1 | 2 3 | 58 | | -0.391775 |
| 6 2 | 1 1 | 85 | | 0.523205 |
| 7 3 | 1 1 | 101 | | 0.523205 |
+-----------------------------------------------------------------------------+
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.048007 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | 0.048007 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.195708
Printed all double excitations greater than 0.041212
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.0432 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1951 %
Double Excitation Contribution : 5.8049 %
||T1||/||T2|| : 4.0282
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 57 | | 0.832792 |
| 6 2 | 1 1 | 85 | | 0.265437 |
| 7 3 | 1 1 | 101 | | 0.265437 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | -0.053859 |
| 1 1 5 1 | 23 3 1 3 | 139 57 | 9659 | 0.068031 |
| 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.072077 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.072077 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | 33863 | 0.050900 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | 47527 | 0.050900 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9260
Printed all single excitations greater than 0.194108
Printed all double excitations greater than 0.048187
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 118102
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0789741820 2.1489968098
2 0.1383569420 3.7648839073
3 0.3945011150 10.7349214112
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.195679364597765
@@ 5 2 -109.136296604608873
@@ 5 3 -108.880152431636276
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.1490 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4050 %
Double Excitation Contribution (+/-): 0.1734 % / 0.4216 %
||T1||/||T2|| : 12.9259
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 85 | | 0.690074 |
| 7 3 | 1 1 | 101 | | 0.690074 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | 0.003870 |
| 5 1 1 1 | 15 2 1 2 | 15 29 | (-) 4775 | -0.003396 |
| 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | -0.006044 |
| 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | -0.005804 |
| 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | 0.005145 |
| 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | -0.003934 |
| 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | -0.003934 |
| 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | -0.006044 |
| 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | -0.005804 |
| 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | 0.005145 |
| 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | 0.003870 |
| 1 1 5 1 | 27 1 2 2 | 170 28 | (-) 4760 | -0.003396 |
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.003560 |
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.004997 |
| 5 2 1 2 | 3 3 3 1 | 59 84 | (-) 14169 | 0.003308 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.003770 |
| 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | -0.003748 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.007364 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | 0.003218 |
| 5 3 1 3 | 11 4 1 1 | 11 100 | (-) 16841 | 0.003308 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.003770 |
| 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | -0.003748 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | 0.003218 |
| 7 3 3 3 | 16 5 1 1 | 116 101 | (+) 17116 | -0.003357 |
| 7 3 3 3 | 13 6 1 1 | 113 102 | (+) 17283 | 0.003169 |
| 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | -0.003180 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | -0.007885 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | -0.004997 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.009279 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.006178 |
| 1 3 5 3 | 9 3 1 1 | 125 99 | (+) 16785 | -0.003335 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.007364 |
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.003560 |
| 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | 0.006713 |
| 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | -0.004882 |
| 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | 0.003129 |
| 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | 0.003129 |
| 6 2 1 1 | 2 2 1 2 | 2 17 | (-) 30216 | -0.003924 |
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.010203 |
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.004594 |
| 6 2 1 1 | 5 2 2 2 | 21 17 | (-) 30235 | -0.004092 |
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.006202 |
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.010203 |
| 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | 0.006202 |
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.004692 |
| 6 2 1 1 | 11 3 1 3 | 11 33 | (-) 32049 | 0.003161 |
| 6 2 1 1 | 13 5 2 3 | 29 35 | (-) 32295 | -0.003173 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.004012 |
| 5 2 2 1 | 19 2 1 3 | 67 32 | (+) 31991 | -0.003217 |
| 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | -0.003520 |
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.006246 |
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.003630 |
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.003365 |
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.004692 |
| 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | 0.003538 |
| 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | -0.003161 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.011771 |
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.003498 |
| 6 1 1 2 | 15 4 3 1 | 47 49 | (+) 33909 | 0.004322 |
| 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | 0.005980 |
| 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | 0.004473 |
| 5 1 2 2 | 1 4 1 1 | 49 49 | (+) 33911 | -0.004283 |
| 2 1 5 2 | 14 4 2 1 | 113 49 | (-) 33975 | -0.005212 |
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.010413 |
| 2 1 5 2 | 15 11 1 1 | 99 56 | (-) 34759 | 0.006844 |
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006623 |
| 6 4 1 3 | 16 4 1 1 | 16 76 | (+) 36956 | -0.003259 |
| 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | 0.003792 |
| 6 4 1 3 | 14 5 1 1 | 14 77 | (+) 37068 | 0.003612 |
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.010413 |
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | -0.006844 |
| 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | 0.003534 |
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.003514 |
| 7 3 1 1 | 2 2 1 2 | 2 17 | (-) 42984 | -0.003924 |
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.010203 |
| 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | 0.006202 |
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.010203 |
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | 0.004594 |
| 7 3 1 1 | 13 2 2 2 | 29 17 | (-) 43011 | -0.004092 |
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | 0.006202 |
| 7 3 1 1 | 13 5 2 3 | 29 35 | (-) 45063 | -0.003173 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.004012 |
| 5 3 3 1 | 11 2 1 3 | 67 32 | (+) 44759 | -0.003217 |
| 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | -0.003520 |
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | -0.006246 |
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.004692 |
| 3 3 5 1 | 14 2 1 3 | 98 32 | (-) 44790 | 0.003161 |
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.003630 |
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | 0.003365 |
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.004692 |
| 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | 0.003538 |
| 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | 0.003161 |
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.010413 |
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | -0.006844 |
| 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | 0.004473 |
| 7 1 1 3 | 15 4 2 1 | 31 57 | (+) 47573 | 0.004322 |
| 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | 0.005980 |
| 7 1 1 3 | 1 4 3 1 | 33 57 | (+) 47575 | -0.004283 |
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006623 |
| 7 1 1 3 | 12 6 3 1 | 44 59 | (+) 47814 | -0.003259 |
| 7 1 1 3 | 16 11 2 1 | 32 64 | (+) 48372 | 0.003792 |
| 7 1 1 3 | 2 11 3 1 | 34 64 | (+) 48374 | -0.003612 |
| 5 1 3 3 | 27 11 1 1 | 83 64 | (-) 48423 | -0.006844 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.011771 |
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.003498 |
| 3 1 5 3 | 13 4 1 1 | 97 57 | (-) 47639 | -0.005212 |
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.010413 |
| 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | 0.003534 |
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.003514 |
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.007885 |
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.009279 |
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.006178 |
| 8 2 1 3 | 4 1 3 1 | 20 40 | (+) 56754 | 0.003335 |
| 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | -0.006713 |
| 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | 0.004882 |
| 8 2 1 3 | 5 3 2 1 | 13 42 | (+) 56891 | 0.003357 |
| 8 2 1 3 | 3 4 2 1 | 11 43 | (+) 56961 | -0.003169 |
| 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | 0.003180 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.199404
Printed all double excitations greater than 0.003085
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.7649 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3045 %
Double Excitation Contribution (+/-): 0.0946 % / 0.6009 %
||T1||/||T2|| : 11.9494
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 85 | | 0.693626 |
| 7 3 | 1 1 | 101 | | -0.693626 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | -0.003793 |
| 5 1 1 1 | 15 2 1 2 | 15 29 | (-) 4775 | 0.003366 |
| 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | -0.006397 |
| 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | -0.005769 |
| 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | 0.005310 |
| 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | -0.003981 |
| 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | 0.003981 |
| 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | 0.006397 |
| 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | 0.005769 |
| 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | -0.005310 |
| 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | 0.003793 |
| 1 1 5 1 | 27 1 2 2 | 170 28 | (-) 4760 | -0.003366 |
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.015703 |
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | 0.014474 |
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.010431 |
| 5 2 1 2 | 18 3 1 1 | 18 84 | (-) 14128 | 0.005288 |
| 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | -0.009782 |
| 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | 0.006580 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.003687 |
| 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | 0.004572 |
| 5 2 1 2 | 11 5 1 1 | 11 86 | (-) 14461 | -0.003529 |
| 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | -0.003536 |
| 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | -0.004020 |
| 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | 0.004058 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.006553 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.003687 |
| 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | 0.003536 |
| 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | -0.004572 |
| 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | 0.004020 |
| 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | -0.004058 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | -0.015703 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | -0.014474 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.010431 |
| 1 3 5 3 | 9 3 1 1 | 125 99 | (-) 16785 | -0.005288 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.006553 |
| 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | 0.009782 |
| 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | -0.006580 |
| 1 3 5 3 | 2 5 1 1 | 118 101 | (-) 17118 | 0.003529 |
| 6 2 1 1 | 2 2 1 2 | 2 17 | (-) 30216 | -0.003998 |
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.010424 |
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.004663 |
| 6 2 1 1 | 5 2 2 2 | 21 17 | (-) 30235 | -0.004162 |
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.006247 |
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.003402 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.003636 |
| 5 2 2 1 | 19 2 1 3 | 67 32 | (+) 31991 | -0.003438 |
| 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | -0.003357 |
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.006012 |
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.003928 |
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.004214 |
| 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | 0.003526 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.012201 |
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.003528 |
| 6 1 1 2 | 15 4 3 1 | 47 49 | (+) 33909 | 0.003474 |
| 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | 0.005815 |
| 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | 0.004439 |
| 5 1 2 2 | 1 4 1 1 | 49 49 | (+) 33911 | -0.003759 |
| 2 1 5 2 | 7 3 1 1 | 91 48 | (-) 33839 | -0.003828 |
| 2 1 5 2 | 5 4 1 1 | 89 49 | (-) 33951 | -0.004109 |
| 2 1 5 2 | 14 4 2 1 | 113 49 | (-) 33975 | -0.005442 |
| 2 1 5 2 | 1 6 1 1 | 85 51 | (-) 34175 | 0.003368 |
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.010337 |
| 2 1 5 2 | 15 11 1 1 | 99 56 | (-) 34759 | 0.006787 |
| 6 4 1 3 | 10 4 1 1 | 10 76 | (-) 36950 | -0.003487 |
| 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | 0.003389 |
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.003497 |
| 7 3 1 1 | 2 2 1 2 | 2 17 | (-) 42984 | 0.003998 |
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | 0.003402 |
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | -0.010424 |
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | -0.004663 |
| 7 3 1 1 | 13 2 2 2 | 29 17 | (-) 43011 | 0.004162 |
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.006247 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | 0.003636 |
| 5 3 3 1 | 11 2 1 3 | 67 32 | (+) 44759 | 0.003438 |
| 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | 0.003357 |
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.006012 |
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | -0.003928 |
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | -0.004214 |
| 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | -0.003526 |
| 5 4 3 2 | 18 3 1 1 | 74 48 | (-) 46590 | -0.003487 |
| 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | -0.004439 |
| 7 1 1 3 | 16 3 3 1 | 48 56 | (-) 47476 | 0.003828 |
| 7 1 1 3 | 15 4 2 1 | 31 57 | (+) 47573 | -0.003474 |
| 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | -0.005815 |
| 7 1 1 3 | 1 4 3 1 | 33 57 | (+) 47575 | 0.003759 |
| 7 1 1 3 | 14 4 3 1 | 46 57 | (-) 47588 | 0.004109 |
| 7 1 1 3 | 10 6 3 1 | 42 59 | (-) 47812 | 0.003368 |
| 5 1 3 3 | 27 11 1 1 | 83 64 | (-) 48423 | 0.006787 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | 0.012201 |
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.003528 |
| 3 1 5 3 | 13 4 1 1 | 97 57 | (-) 47639 | 0.005442 |
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | 0.010337 |
| 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | -0.003389 |
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | -0.003497 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | 0.004975 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | 0.005313 |
| 7 4 2 1 | 11 8 1 3 | 35 24 | (-) 55617 | -0.003381 |
| 4 4 5 1 | 8 8 1 3 | 64 24 | (-) 55646 | 0.006702 |
| 4 4 5 1 | 4 8 2 3 | 68 24 | (-) 55650 | 0.005663 |
| 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | 0.004648 |
| 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | 0.005813 |
| 8 3 1 2 | 8 1 2 1 | 16 25 | (-) 55670 | -0.004023 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.004975 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | -0.005313 |
| 8 2 1 3 | 3 1 1 1 | 3 40 | (-) 56737 | 0.003381 |
| 8 2 1 3 | 1 1 3 1 | 17 40 | (-) 56751 | -0.006702 |
| 8 2 1 3 | 5 1 3 1 | 21 40 | (-) 56755 | -0.005663 |
| 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | -0.004648 |
| 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | -0.005813 |
| 6 2 3 3 | 16 1 1 1 | 56 40 | (-) 56790 | 0.004023 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.199303
Printed all double excitations greater than 0.003336
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7349 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7323 %
Double Excitation Contribution (+/-): 0.2182 % / 1.0496 %
||T1||/||T2|| : 8.8250
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 57 | | 0.810935 |
| 5 1 | 2 3 | 58 | | 0.532150 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.031053 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.031053 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.198728
Printed all double excitations greater than 0.022519
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54236
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2105456068 5.7292373991
2 0.4408123645 11.9951146152
3 0.6276066888 17.0780467408
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.064107939871960
@@ 6 2 -108.833841182114170
@@ 6 3 -108.647046857856239
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7292 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5250 %
Double Excitation Contribution : 5.4750 %
||T1||/||T2|| : 4.1551
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 33 | | 0.960071 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 21 9 1 3 | 21 39 | 6481 | 0.057230 |
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.073296 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.123229 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.047829 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.194448
Printed all double excitations greater than 0.046798
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9951 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8951 %
Double Excitation Contribution : 4.1049 %
||T1||/||T2|| : 4.8333
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 49 | | 0.843720 |
| 5 2 | 2 1 | 50 | | 0.453624 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.062397 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9600
Printed all single excitations greater than 0.195852
Printed all double excitations greater than 0.040521
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.0780 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7092 %
Double Excitation Contribution : 8.2908 %
||T1||/||T2|| : 3.3259
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 49 | | -0.433161 |
| 5 2 | 2 1 | 50 | | 0.842492 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 26 22 1 1 | 26 67 | 11246 | 0.068602 |
| 7 1 3 2 | 4 11 1 1 | 104 56 | 9454 | 0.150356 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | -0.059980 |
| 8 3 1 1 | 6 9 1 3 | 6 39 | 48800 | 0.069771 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.191530
Printed all double excitations greater than 0.057588
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108358
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1674952726 4.5577782169
2 0.3947177742 10.7408170084
3 0.6214860686 16.9114961942
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.107158273994102
@@ 6 2 -108.879935772421135
@@ 6 3 -108.653167478010559
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5578 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7559 %
Double Excitation Contribution (+/-): 0.1985 % / 1.0457 %
||T1||/||T2|| : 8.9093
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 33 | | 0.978338 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 21 9 1 3 | 21 39 | (-) 6481 | 0.024156 |
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.043592 |
| 6 1 2 2 | 5 11 1 1 | 89 56 | (-) 9439 | -0.022581 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.029538 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.198752
Printed all double excitations greater than 0.022308
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7408 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0591 %
Double Excitation Contribution (+/-): 0.1355 % / 0.8055 %
||T1||/||T2|| : 10.2606
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 49 | | 0.823592 |
| 5 2 | 2 1 | 50 | | 0.504737 |
| 5 2 | 3 1 | 51 | | 0.201177 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | -0.024735 |
| 6 3 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | -0.019815 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.199057
Printed all double excitations greater than 0.019400
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.9115 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9669 %
Double Excitation Contribution (+/-): 0.2547 % / 1.7784 %
||T1||/||T2|| : 6.9417
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 49 | | -0.515538 |
| 5 2 | 2 1 | 50 | | 0.820803 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 26 22 1 1 | 26 67 | (-) 11246 | 0.042050 |
| 7 1 3 2 | 4 11 1 1 | 104 56 | (-) 9454 | 0.042399 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | (-) 50635 | 0.040863 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.197956
Printed all double excitations greater than 0.028517
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54236
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2105456068 5.7292373991
2 0.4408123645 11.9951146152
3 0.6276066888 17.0780467408
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.064107939871946
@@ 7 2 -108.833841182114199
@@ 7 3 -108.647046857856253
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7292 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5250 %
Double Excitation Contribution : 5.4750 %
||T1||/||T2|| : 4.1551
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 33 | | 0.960071 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 21 9 1 3 | 21 39 | 6481 | 0.057230 |
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.123229 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.073296 |
| 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.047829 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.194448
Printed all double excitations greater than 0.046798
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9951 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8951 %
Double Excitation Contribution : 4.1049 %
||T1||/||T2|| : 4.8333
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 57 | | 0.843720 |
| 5 3 | 2 1 | 58 | | 0.453624 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.062397 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9600
Printed all single excitations greater than 0.195852
Printed all double excitations greater than 0.040521
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.0780 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7092 %
Double Excitation Contribution : 8.2908 %
||T1||/||T2|| : 3.3259
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 57 | | -0.433161 |
| 5 3 | 2 1 | 58 | | 0.842492 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 14 2 1 | 34 67 | 11254 | 0.150356 |
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | -0.059980 |
| 7 1 3 3 | 12 3 1 1 | 112 56 | 9462 | 0.068602 |
| 4 1 5 2 | 6 18 1 1 | 62 63 | 50584 | 0.069771 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.191530
Printed all double excitations greater than 0.057588
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108358
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1674952726 4.5577782169
2 0.3947177742 10.7408170084
3 0.6214860686 16.9114961942
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.107158273994088
@@ 7 2 -108.879935772421149
@@ 7 3 -108.653167478010573
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5578 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7559 %
Double Excitation Contribution (+/-): 0.1985 % / 1.0457 %
||T1||/||T2|| : 8.9093
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 33 | | 0.978338 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 21 9 1 3 | 21 39 | (-) 6481 | 0.024156 |
| 5 1 1 3 | 11 14 1 1 | 11 67 | (-) 11231 | -0.022581 |
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.029538 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.043592 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.198752
Printed all double excitations greater than 0.022308
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7408 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0591 %
Double Excitation Contribution (+/-): 0.1355 % / 0.8055 %
||T1||/||T2|| : 10.2606
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 57 | | 0.823592 |
| 5 3 | 2 1 | 58 | | 0.504737 |
| 5 3 | 3 1 | 59 | | 0.201177 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | -0.024735 |
| 6 1 3 2 | 1 19 1 1 | 41 64 | (-) 50635 | -0.019815 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.199057
Printed all double excitations greater than 0.019400
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.9115 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9669 %
Double Excitation Contribution (+/-): 0.2547 % / 1.7784 %
||T1||/||T2|| : 6.9417
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 57 | | -0.515538 |
| 5 3 | 2 1 | 58 | | 0.820803 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 14 2 1 | 34 67 | (-) 11254 | 0.042399 |
| 7 1 3 3 | 12 3 1 1 | 112 56 | (-) 9462 | 0.042050 |
| 6 2 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | 0.040863 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.197956
Printed all double excitations greater than 0.028517
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 49532
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1871451647 5.0924789797
2 0.2091787882 5.6920443748
3 0.7167047225 19.5025275683
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.087508381924707
@@ 8 2 -109.065474758404420
@@ 8 3 -108.557948824152675
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0925 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8482 %
Double Excitation Contribution : 3.1518 %
||T1||/||T2|| : 5.5432
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | -0.687221 |
| 7 2 | 1 1 | 25 | | 0.687221 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 8 8 2 3 | 36 24 | 3946 | -0.007580 |
| 5 4 1 1 | 23 8 2 3 | 51 24 | 3961 | 0.007580 |
| 7 4 3 1 | 5 8 1 3 | 105 24 | 4015 | -0.011552 |
| 7 4 3 1 | 6 8 1 3 | 106 24 | 4016 | -0.010909 |
| 7 4 3 1 | 7 8 1 3 | 107 24 | 4017 | 0.009879 |
| 1 4 5 1 | 4 8 1 3 | 120 24 | 4030 | 0.011552 |
| 1 4 5 1 | 5 8 1 3 | 121 24 | 4031 | 0.010909 |
| 1 4 5 1 | 6 8 1 3 | 122 24 | 4032 | -0.009879 |
| 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | 0.012403 |
| 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | -0.007925 |
| 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | -0.010293 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | 0.007717 |
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | -0.010810 |
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | -0.032122 |
| 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | -0.018183 |
| 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | 0.016951 |
| 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | -0.007623 |
| 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | -0.010826 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | 0.025031 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | 0.023410 |
| 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | -0.017213 |
| 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | 0.007744 |
| 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | -0.010826 |
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | -0.011791 |
| 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | 0.008099 |
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | 0.010810 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | -0.025031 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | -0.023410 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | 0.017213 |
| 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | -0.007744 |
| 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | 0.010826 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | 0.032122 |
| 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | 0.018183 |
| 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | -0.016951 |
| 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | 0.007623 |
| 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | 0.010826 |
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | 0.011791 |
| 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | -0.008099 |
| 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | 0.010293 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | -0.007717 |
| 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | -0.012403 |
| 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | 0.007925 |
| 6 3 1 1 | 2 2 1 2 | 2 17 | 13726 | -0.007988 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | -0.020578 |
| 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | 0.012314 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | 0.020578 |
| 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | 0.012314 |
| 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | -0.011901 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | -0.008875 |
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | 0.008875 |
| 5 4 2 2 | 16 3 1 1 | 64 48 | 17322 | 0.007847 |
| 5 4 2 2 | 26 3 1 1 | 74 48 | 17332 | -0.007847 |
| 5 4 2 2 | 14 4 1 1 | 62 49 | 17434 | 0.008505 |
| 5 4 2 2 | 24 4 1 1 | 72 49 | 17444 | -0.008505 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | 0.021162 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | 0.021162 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | -0.013787 |
| 2 1 5 3 | 15 3 1 1 | 99 56 | 18269 | 0.013787 |
| 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | 0.007424 |
| 7 2 1 1 | 2 2 1 2 | 2 17 | 26494 | 0.007988 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | 0.020578 |
| 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | 0.012314 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | 0.020578 |
| 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | -0.012314 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | 0.008875 |
| 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | 0.011901 |
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | 0.008875 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | -0.021162 |
| 7 1 1 2 | 16 12 3 1 | 48 57 | 31100 | -0.008505 |
| 8 1 2 2 | 2 11 1 1 | 50 56 | 30988 | -0.007847 |
| 5 1 3 2 | 19 11 1 1 | 75 56 | 31013 | -0.007847 |
| 5 1 3 2 | 17 12 1 1 | 73 57 | 31125 | -0.008505 |
| 5 1 3 2 | 27 19 1 1 | 83 64 | 31933 | 0.013787 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | 0.013787 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | 0.021162 |
| 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | -0.007424 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | 0.010810 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | -0.021612 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | -0.015768 |
| 8 1 1 1 | 3 4 1 3 | 3 58 | 41543 | 0.011913 |
| 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | 0.010826 |
| 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | 0.012997 |
| 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | -0.008400 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | 0.015107 |
| 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | -0.008609 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | 0.011791 |
| 6 1 3 1 | 12 4 1 3 | 52 58 | 41592 | 0.008099 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | -0.014521 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | -0.020995 |
| 4 1 5 1 | 4 3 1 3 | 60 57 | 41528 | 0.012175 |
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | -0.010826 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | -0.007465 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | 0.010810 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | 0.014521 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | 0.020995 |
| 8 2 1 2 | 3 14 2 1 | 11 95 | 44215 | -0.012175 |
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | 0.010826 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | 0.011791 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | 0.021612 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | 0.015768 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | 44200 | -0.011913 |
| 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | -0.010826 |
| 4 2 5 2 | 4 14 1 1 | 60 95 | 44264 | 0.008099 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | -0.015107 |
| 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | 0.008609 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | 0.007465 |
| 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | -0.012997 |
| 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | 0.008400 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.196823
Printed all double excitations greater than 0.007101
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.6920 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4721 %
Double Excitation Contribution : 4.5279 %
||T1||/||T2|| : 4.5919
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | 0.683335 |
| 7 2 | 1 1 | 25 | | 0.683335 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.055482 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.055482 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.195420
Printed all double excitations greater than 0.042558
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.5025 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.1321 %
Double Excitation Contribution : 11.8679 %
||T1||/||T2|| : 2.7251
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 2 1 | 42 | | 0.652885 |
| 7 2 | 2 1 | 26 | | 0.652846 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.091117 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | 0.095728 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.095724 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | 0.091122 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.117543 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | 0.085596 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | 0.085600 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | 0.117547 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.187757
Printed all double excitations greater than 0.068900
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 98992
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1383563447 3.7648676537
2 0.1758319750 4.7846314270
3 0.7165213056 19.4975365404
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.136297201919618
@@ 8 2 -109.098821571665809
@@ 8 3 -108.558132241058701
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7649 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3045 %
Double Excitation Contribution (+/-): 0.0946 % / 0.6009 %
||T1||/||T2|| : 11.9492
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | 0.693625 |
| 7 2 | 1 1 | 25 | | 0.693625 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 8 8 2 3 | 36 24 | (-) 3946 | -0.003981 |
| 5 4 1 1 | 23 8 2 3 | 51 24 | (-) 3961 | -0.003981 |
| 7 4 3 1 | 15 4 1 2 | 115 12 | (-) 1985 | 0.003793 |
| 7 4 3 1 | 5 8 1 3 | 105 24 | (-) 4015 | -0.006396 |
| 7 4 3 1 | 6 8 1 3 | 106 24 | (-) 4016 | -0.005769 |
| 7 4 3 1 | 7 8 1 3 | 107 24 | (-) 4017 | 0.005311 |
| 1 4 5 1 | 1 4 1 2 | 117 12 | (-) 1987 | -0.003366 |
| 1 4 5 1 | 14 4 1 2 | 130 12 | (-) 2000 | 0.003793 |
| 1 4 5 1 | 16 4 1 2 | 132 12 | (-) 2002 | -0.003366 |
| 1 4 5 1 | 4 8 1 3 | 120 24 | (-) 4030 | -0.006396 |
| 1 4 5 1 | 5 8 1 3 | 121 24 | (-) 4031 | -0.005769 |
| 1 4 5 1 | 6 8 1 3 | 122 24 | (-) 4032 | 0.005311 |
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.005528 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | -0.003851 |
| 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | -0.008350 |
| 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | -0.007190 |
| 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | 0.005450 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | -0.013909 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | -0.008945 |
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | 0.007998 |
| 1 3 5 2 | 27 11 1 1 | 143 35 | (-) 5923 | -0.003676 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | -0.013909 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | -0.008945 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | 0.007998 |
| 5 2 1 3 | 2 3 3 1 | 58 42 | (-) 7028 | -0.003676 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | -0.008350 |
| 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | -0.007190 |
| 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | 0.005450 |
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.005528 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.003851 |
| 6 3 1 1 | 2 2 1 2 | 2 17 | (-) 13726 | -0.003998 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.010425 |
| 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | 0.006247 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | 0.003402 |
| 6 3 1 1 | 10 2 2 2 | 26 17 | (-) 13750 | 0.004663 |
| 6 3 1 1 | 13 2 2 2 | 29 17 | (-) 13753 | -0.004161 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.003635 |
| 5 3 2 1 | 19 2 1 3 | 67 32 | (+) 15501 | -0.003438 |
| 8 3 3 1 | 6 2 1 3 | 82 32 | (-) 15516 | -0.003358 |
| 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | -0.006013 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.004213 |
| 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.003929 |
| 2 3 5 1 | 9 2 2 3 | 108 32 | (-) 15542 | 0.003526 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.012199 |
| 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | 0.003528 |
| 6 4 1 2 | 15 4 3 1 | 47 49 | (+) 17419 | 0.003473 |
| 6 4 1 2 | 16 4 3 1 | 48 49 | (+) 17420 | 0.005815 |
| 5 4 2 2 | 2 3 1 1 | 50 48 | (+) 17308 | 0.004439 |
| 5 4 2 2 | 26 3 1 1 | 74 48 | (-) 17332 | 0.003828 |
| 5 4 2 2 | 1 4 1 1 | 49 49 | (+) 17421 | -0.003759 |
| 5 4 2 2 | 24 4 1 1 | 72 49 | (-) 17444 | 0.004109 |
| 5 4 2 2 | 10 6 1 1 | 58 51 | (-) 17658 | -0.003486 |
| 2 4 5 2 | 14 4 2 1 | 113 49 | (-) 17485 | -0.005440 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.004647 |
| 6 1 1 3 | 2 23 2 1 | 18 76 | (-) 20468 | -0.003368 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.010337 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | -0.006787 |
| 6 7 1 5 | 13 3 1 2 | 13 99 | (-) 23085 | 0.003388 |
| 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | 0.003497 |
| 7 2 1 1 | 2 2 1 2 | 2 17 | (-) 26494 | -0.003998 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | -0.003402 |
| 7 2 1 1 | 2 2 2 2 | 18 17 | (-) 26510 | 0.004663 |
| 7 2 1 1 | 5 2 2 2 | 21 17 | (-) 26513 | -0.004161 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.010425 |
| 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | 0.006247 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.004213 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.003635 |
| 5 2 3 1 | 11 2 1 3 | 67 32 | (+) 28269 | -0.003438 |
| 5 2 3 1 | 26 2 1 3 | 82 32 | (-) 28284 | -0.003358 |
| 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | -0.006013 |
| 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.003929 |
| 3 2 5 1 | 1 2 2 3 | 100 32 | (-) 28302 | 0.003526 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.010337 |
| 7 1 1 2 | 2 11 3 1 | 34 56 | (+) 30972 | 0.004439 |
| 7 1 1 2 | 15 12 2 1 | 31 57 | (+) 31083 | 0.003473 |
| 7 1 1 2 | 16 12 2 1 | 32 57 | (+) 31084 | 0.005815 |
| 7 1 1 2 | 1 12 3 1 | 33 57 | (+) 31085 | -0.003759 |
| 7 1 1 2 | 16 12 3 1 | 48 57 | (-) 31100 | -0.004109 |
| 8 1 2 2 | 2 11 1 1 | 50 56 | (-) 30988 | -0.003828 |
| 5 1 3 2 | 10 3 1 1 | 66 48 | (-) 30092 | 0.003368 |
| 5 1 3 2 | 13 14 1 1 | 69 59 | (-) 31349 | 0.003486 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | -0.006787 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.012199 |
| 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | 0.003528 |
| 3 1 5 2 | 13 12 1 1 | 97 57 | (-) 31149 | -0.005440 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.004647 |
| 7 6 1 5 | 13 3 1 2 | 13 99 | (-) 35853 | 0.003388 |
| 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | 0.003497 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.004975 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.005314 |
| 8 1 1 1 | 4 3 2 3 | 12 57 | (-) 41480 | -0.003381 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.008494 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | 0.006154 |
| 8 1 1 1 | 3 4 1 3 | 3 58 | (-) 41543 | -0.004766 |
| 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | -0.005663 |
| 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | -0.003925 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.006836 |
| 8 1 1 1 | 2 9 3 3 | 18 63 | (-) 41918 | -0.003536 |
| 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.003995 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.005813 |
| 6 1 3 1 | 12 4 1 3 | 52 58 | (-) 41592 | -0.004023 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | 0.006658 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | 0.003686 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.004975 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.005314 |
| 8 2 1 2 | 4 13 3 1 | 20 94 | (-) 44152 | 0.003381 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | 0.006658 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.005813 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.008494 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | 0.006154 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | (-) 44200 | -0.004766 |
| 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | -0.005663 |
| 4 2 5 2 | 4 14 1 1 | 60 95 | (-) 44264 | 0.004023 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.006836 |
| 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | 0.003995 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.003686 |
| 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | -0.003925 |
| 7 3 2 3 | 2 4 1 1 | 26 100 | (-) 44590 | -0.003536 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.199303
Printed all double excitations greater than 0.003336
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.7846 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8949 %
Double Excitation Contribution (+/-): 0.1121 % / 0.9931 %
||T1||/||T2|| : 9.4597
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | 0.694202 |
| 7 2 | 1 1 | 25 | | -0.694202 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.027679 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | 0.027679 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.198892
Printed all double excitations greater than 0.021025
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.4975 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0273 %
Double Excitation Contribution (+/-): 0.3076 % / 2.6650 %
||T1||/||T2|| : 5.7131
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 2 1 | 42 | | 0.681798 |
| 7 2 | 2 1 | 26 | | 0.681801 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.052751 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.052752 |
| 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | -0.036452 |
| 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | -0.036452 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.197005
Printed all double excitations greater than 0.034483
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 167
Number of t2 amplitudes : 59442
Total number of amplitudes in ccsd : 59609
Iter. 1: Coupled cluster RSTAR energy : -109.2746535466248616
Iter. 1: Coupled cluster CC3 energy : -109.3341775904685136
Iter. 2: Coupled cluster CC3 energy : -109.3188908563114126
Iter. 3: Coupled cluster CC3 energy : -109.3209103894353689
Iter. 4: Coupled cluster CC3 energy : -109.3215265191996366
Iter. 5: Coupled cluster CC3 energy : -109.3218823476768620
Iter. 6: Coupled cluster CC3 energy : -109.3220457296393420
Iter. 7: Coupled cluster CC3 energy : -109.3220981565324337
Iter. 8: Coupled cluster CC3 energy : -109.3221085654219706
Iter. 9: Coupled cluster CC3 energy : -109.3221110415832271
Iter. 10: Coupled cluster CC3 energy : -109.3221102932536866
Iter. 11: Coupled cluster CC3 energy : -109.3221110984751760
Iter. 12: Coupled cluster CC3 energy : -109.3221111713220353
Iter. 13: Coupled cluster CC3 energy : -109.3221112932437933
Iter. 14: Coupled cluster CC3 energy : -109.3221113292828619
Iter. 15: Coupled cluster CC3 energy : -109.3221113537070721
Iter. 16: Coupled cluster CC3 energy : -109.3221113562457987
CC3 energy converged to within 0.10D-07 is -109.322111356246
Final 2-norm of the CC vector function: 2.27797925D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.7251904748
Total RSTAR energy: -109.2746535466
Total CC3 energy: -109.3221113562
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 59609
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.497630
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2703918263 7.3577358736
2 0.3997048903 10.8765233399
3 0.4137840733 11.2596373979
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -109.051719529910784
@@ 1 2 -108.922406465968720
@@ 1 3 -108.908327282968401
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3577 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9344 %
Double Excitation Contribution : 99.0656 %
||T1||/||T2|| : 0.0971
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | -0.023743 |
| 2 2 | 1 1 | 82 | | -0.056853 |
| 2 2 | 2 1 | 83 | | -0.022022 |
| 3 3 | 1 1 | 97 | | -0.056853 |
| 3 3 | 2 1 | 98 | | -0.022022 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | 0.378648 |
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.378648 |
| 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | 0.754752 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9297
Printed all single excitations greater than 0.019333
Printed all double excitations greater than 0.199063
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8765 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3431 %
Double Excitation Contribution : 99.6569 %
||T1||/||T2|| : 0.0587
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 3 | 57 | | 0.012339 |
| 2 2 | 1 1 | 82 | | -0.033816 |
| 2 2 | 2 1 | 83 | | -0.014323 |
| 3 3 | 1 1 | 97 | | 0.033816 |
| 3 3 | 2 1 | 98 | | 0.014323 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | 0.221709 |
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | -0.221709 |
| 7 7 2 2 | 1 1 1 1 | 25 25 | 57139 | -0.605214 |
| 6 6 3 3 | 1 1 1 1 | 41 41 | 57675 | 0.605214 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9131
Printed all single excitations greater than 0.011715
Printed all double excitations greater than 0.199657
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.2596 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.5270 %
Double Excitation Contribution : 93.4730 %
||T1||/||T2|| : 0.2642
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | -0.164418 |
| 2 2 | 2 1 | 83 | | -0.056224 |
| 3 3 | 1 1 | 97 | | 0.164418 |
| 3 3 | 2 1 | 98 | | 0.056224 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | 0.522577 |
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | -0.522577 |
| 7 7 2 2 | 1 1 1 1 | 25 25 | 57139 | 0.303028 |
| 6 6 3 3 | 1 1 1 1 | 41 41 | 57675 | -0.303028 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8889
Printed all single excitations greater than 0.051096
Printed all double excitations greater than 0.193363
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= 0.413784
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.273225 7.434841
2 0.403248 10.972940
3 0.416448 11.332119
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= 0.416448
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.273140 7.432529
2 0.403142 10.970042
3 0.416372 11.330048
Converged root to diff. 0.000076 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -108.905739733502784
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4325 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9501 %
Double Excitation Contribution : 99.0499 %
||T1||/||T2|| : 0.0979
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | -0.023407 |
| 2 2 | 1 1 | 82 | | -0.057395 |
| 2 2 | 2 1 | 83 | | -0.022212 |
| 3 3 | 1 1 | 97 | | -0.057395 |
| 3 3 | 2 1 | 98 | | -0.022212 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | 0.378787 |
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.378787 |
| 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | 0.754467 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9297
Printed all single excitations greater than 0.019494
Printed all double excitations greater than 0.199048
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9700 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3416 %
Double Excitation Contribution : 99.6584 %
||T1||/||T2|| : 0.0586
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 3 | 57 | | 0.011845 |
| 2 2 | 1 1 | 82 | | -0.034002 |
| 2 2 | 2 1 | 83 | | -0.014085 |
| 3 3 | 1 1 | 97 | | 0.034002 |
| 3 3 | 2 1 | 98 | | 0.014085 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | 0.216653 |
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | -0.216653 |
| 7 7 2 2 | 1 1 1 1 | 25 25 | 57139 | -0.609909 |
| 6 6 3 3 | 1 1 1 1 | 41 41 | 57675 | 0.609909 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9169
Printed all single excitations greater than 0.011690
Printed all double excitations greater than 0.199658
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.3300 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.8906 %
Double Excitation Contribution : 93.1094 %
||T1||/||T2|| : 0.2720
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | -0.169298 |
| 2 2 | 2 1 | 83 | | -0.057174 |
| 3 3 | 1 1 | 97 | | 0.169298 |
| 3 3 | 2 1 | 98 | | 0.057174 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | 0.526052 |
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | -0.526052 |
| 7 7 2 2 | 1 1 1 1 | 25 25 | 57139 | 0.294839 |
| 6 6 3 3 | 1 1 1 1 | 41 41 | 57675 | -0.294839 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8895
Printed all single excitations greater than 0.052500
Printed all double excitations greater than 0.192986
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= 0.403142
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.273574 7.444338
2 0.403678 10.984650
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= 0.403678
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.273557 7.443876
2 0.403657 10.984078
Converged root to diff. 0.000021 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.918453891966550
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4439 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9516 %
Double Excitation Contribution : 99.0484 %
||T1||/||T2|| : 0.0980
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | -0.023384 |
| 2 2 | 1 1 | 82 | | -0.057444 |
| 2 2 | 2 1 | 83 | | -0.022244 |
| 3 3 | 1 1 | 97 | | -0.057444 |
| 3 3 | 2 1 | 98 | | -0.022244 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | 0.378804 |
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.378804 |
| 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | 0.754436 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9297
Printed all single excitations greater than 0.019510
Printed all double excitations greater than 0.199046
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9841 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3444 %
Double Excitation Contribution : 99.6556 %
||T1||/||T2|| : 0.0588
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 3 | 57 | | 0.011801 |
| 2 2 | 1 1 | 82 | | -0.034192 |
| 2 2 | 2 1 | 83 | | -0.014123 |
| 3 3 | 1 1 | 97 | | 0.034192 |
| 3 3 | 2 1 | 98 | | 0.014123 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | 0.216535 |
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | -0.216535 |
| 7 7 2 2 | 1 1 1 1 | 25 25 | 57139 | -0.610238 |
| 6 6 3 3 | 1 1 1 1 | 41 41 | 57675 | 0.610238 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9173
Printed all single excitations greater than 0.011738
Printed all double excitations greater than 0.199655
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.273557
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.277611 7.554185
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.277611
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.277500 7.551156
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.277500
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.277503 7.551245
Converged root to diff. -0.000003 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -109.044608217365010
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5512 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9741 %
Double Excitation Contribution : 99.0259 %
||T1||/||T2|| : 0.0992
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | -0.022952 |
| 2 2 | 1 1 | 82 | | -0.058204 |
| 2 2 | 2 1 | 83 | | -0.022510 |
| 3 3 | 1 1 | 97 | | -0.058204 |
| 3 3 | 2 1 | 98 | | -0.022510 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | 0.379052 |
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.379052 |
| 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | 0.754006 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9296
Printed all single excitations greater than 0.019739
Printed all double excitations greater than 0.199024
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 119051
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.535069
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2716690305 7.3924903682
2 0.4383138137 11.9271255900
3 0.4411410539 12.0040587088
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -109.050442325697730
@@ 1 2 -108.883797542514273
@@ 1 3 -108.880970302334035
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3925 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3135 %
Double Excitation Contribution (+/-): 0.0680 % / 99.6185 %
||T1||/||T2|| : 0.0561
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.034762 |
| 3 3 | 1 1 | 97 | | -0.034762 |
+-----------------------------------------------------------------------------+
| 6 7 3 2 | 1 1 1 1 | 41 25 | (-) 57659 | -0.967267 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.011198
Printed all double excitations greater than 0.199686
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9271 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.2419 %
Double Excitation Contribution (+/-): 9.5879 % / 83.1702 %
||T1||/||T2|| : 0.2794
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | -0.171010 |
| 2 2 | 2 1 | 83 | | -0.062596 |
| 3 3 | 1 1 | 97 | | 0.171010 |
| 3 3 | 2 1 | 98 | | 0.062596 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 101 85 | (-) 34304 | 0.862707 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9003
Printed all single excitations greater than 0.053822
Printed all double excitations greater than 0.192622
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.0041 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.9123 %
Double Excitation Contribution (+/-): 81.0795 % / 15.0082 %
||T1||/||T2|| : 0.2018
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | -0.046008 |
| 2 2 | 1 1 | 82 | | -0.086267 |
| 3 3 | 1 1 | 97 | | -0.086267 |
| 5 5 | 1 2 | 140 | | 0.103910 |
| 5 5 | 2 2 | 141 | | 0.069140 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | 0.834665 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8540
Printed all single excitations greater than 0.039559
Printed all double excitations greater than 0.196049
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= 0.441141
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.274842 7.478823
2 0.442186 12.032494
3 0.445357 12.118791
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= 0.445357
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.274703 7.475061
2 0.442019 12.027939
3 0.445174 12.113789
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= 0.445174
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.274709 7.475225
2 0.442025 12.028108
3 0.445181 12.113986
Converged root to diff. -0.000007 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -108.876930544905761
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4752 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3146 %
Double Excitation Contribution (+/-): 0.0679 % / 99.6175 %
||T1||/||T2|| : 0.0562
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.034819 |
| 3 3 | 1 1 | 97 | | -0.034819 |
+-----------------------------------------------------------------------------+
| 6 7 3 2 | 1 1 1 1 | 41 25 | (-) 57659 | -0.967180 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.011217
Printed all double excitations greater than 0.199685
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0281 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.9416 %
Double Excitation Contribution (+/-): 9.4838 % / 82.5746 %
||T1||/||T2|| : 0.2937
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | -0.180214 |
| 2 2 | 2 1 | 83 | | -0.063696 |
| 3 3 | 1 1 | 97 | | 0.180214 |
| 3 3 | 2 1 | 98 | | 0.063696 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 101 85 | (-) 34304 | 0.859626 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9011
Printed all single excitations greater than 0.056362
Printed all double excitations greater than 0.191894
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.1140 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.3761 %
Double Excitation Contribution (+/-): 80.7140 % / 14.9098 %
||T1||/||T2|| : 0.2139
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | -0.047494 |
| 2 2 | 1 1 | 82 | | -0.096363 |
| 3 3 | 1 1 | 97 | | -0.096363 |
| 5 5 | 1 2 | 140 | | 0.105322 |
| 5 5 | 2 2 | 141 | | 0.069822 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | 0.832945 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8547
Printed all single excitations greater than 0.041838
Printed all double excitations greater than 0.195575
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= 0.442025
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.274813 7.478035
2 0.442149 12.031479
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= 0.442149
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.274809 7.477925
2 0.442145 12.031365
Converged root to diff. 0.000004 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.879966816263803
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4779 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3146 %
Double Excitation Contribution (+/-): 0.0679 % / 99.6175 %
||T1||/||T2|| : 0.0562
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.034823 |
| 3 3 | 1 1 | 97 | | -0.034823 |
+-----------------------------------------------------------------------------+
| 6 7 3 2 | 1 1 1 1 | 41 25 | (-) 57659 | -0.967180 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.011218
Printed all double excitations greater than 0.199685
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0314 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.9616 %
Double Excitation Contribution (+/-): 9.4824 % / 82.5560 %
||T1||/||T2|| : 0.2941
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | -0.180466 |
| 2 2 | 2 1 | 83 | | -0.063748 |
| 3 3 | 1 1 | 97 | | 0.180466 |
| 3 3 | 2 1 | 98 | | 0.063748 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 101 85 | (-) 34304 | 0.859524 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9011
Printed all single excitations greater than 0.056433
Printed all double excitations greater than 0.191873
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.274809
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.279966 7.618253
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.279966
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.279815 7.614153
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.279815
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.279819 7.614273
Converged root to diff. -0.000004 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -109.042291969264667
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6143 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3167 %
Double Excitation Contribution (+/-): 0.0678 % / 99.6155 %
||T1||/||T2|| : 0.0564
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.034936 |
| 3 3 | 1 1 | 97 | | -0.034936 |
+-----------------------------------------------------------------------------+
| 6 7 3 2 | 1 1 1 1 | 41 25 | (-) 57659 | -0.967047 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.011255
Printed all double excitations greater than 0.199683
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54244
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.538265
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3286959137 8.9442707952
2 0.4360333366 11.8650706504
3 0.4850290495 13.1983118179
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.993415442571745
@@ 2 2 -108.886078019650611
@@ 2 3 -108.837082306785263
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9443 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.9563 %
Double Excitation Contribution : 84.0437 %
||T1||/||T2|| : 0.4357
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 97 | | 0.382963 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.665349 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.210529 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.535669 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9595
Printed all single excitations greater than 0.079891
Printed all double excitations greater than 0.183351
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8651 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.1421 %
Double Excitation Contribution : 93.8579 %
||T1||/||T2|| : 0.2558
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | 0.059527 |
| 2 1 | 1 3 | 31 | | -0.050926 |
| 6 5 | 1 2 | 97 | | 0.227865 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.367544 |
| 7 7 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.802464 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | -0.297550 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.049567
Printed all double excitations greater than 0.193761
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.1983 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 65.8943 %
Double Excitation Contribution : 34.1057 %
||T1||/||T2|| : 1.3900
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 97 | | 0.792347 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 17 3 3 | 37 73 | 34789 | -0.139005 |
| 5 5 2 1 | 21 25 1 1 | 69 25 | 29349 | 0.193922 |
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.129938 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.289502 |
| 7 7 2 1 | 9 7 1 3 | 33 39 | 48693 | -0.215986 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | -0.203455 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9346
Printed all single excitations greater than 0.162351
Printed all double excitations greater than 0.116800
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= 0.485029
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.331054 9.008432
2 0.438430 11.930288
3 0.486298 13.232842
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= 0.486298
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.330992 9.006747
2 0.438376 11.928826
3 0.486289 13.232599
Converged root to diff. 0.000009 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -108.835822287017990
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0067 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.3769 %
Double Excitation Contribution : 83.6231 %
||T1||/||T2|| : 0.4425
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 97 | | 0.388074 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.664075 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.209936 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.533670 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9594
Printed all single excitations greater than 0.080937
Printed all double excitations greater than 0.182891
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9288 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.5014 %
Double Excitation Contribution : 93.4986 %
||T1||/||T2|| : 0.2637
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | 0.061544 |
| 2 1 | 1 3 | 31 | | -0.051400 |
| 6 5 | 1 2 | 97 | | 0.234778 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.362161 |
| 7 7 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.800959 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | -0.301344 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9618
Printed all single excitations greater than 0.050996
Printed all double excitations greater than 0.193389
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.2326 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 65.9437 %
Double Excitation Contribution : 34.0563 %
||T1||/||T2|| : 1.3915
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 97 | | 0.792823 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 17 3 3 | 37 73 | 34789 | -0.138801 |
| 5 5 2 1 | 21 25 1 1 | 69 25 | 29349 | 0.193068 |
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.142717 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.280669 |
| 7 7 2 1 | 9 7 1 3 | 33 39 | 48693 | -0.219143 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | -0.204244 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9349
Printed all single excitations greater than 0.162411
Printed all double excitations greater than 0.116716
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= 0.438376
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.333021 9.061960
2 0.440439 11.984956
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= 0.440439
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.332937 9.059668
2 0.440352 11.982600
Converged root to diff. 0.000087 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.881758890313080
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0597 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.7440 %
Double Excitation Contribution : 83.2560 %
||T1||/||T2|| : 0.4485
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 97 | | 0.392491 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.662965 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.209522 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.531850 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.081839
Printed all double excitations greater than 0.182489
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9826 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.8383 %
Double Excitation Contribution : 93.1617 %
||T1||/||T2|| : 0.2709
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | 0.063259 |
| 6 5 | 1 2 | 97 | | 0.241150 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.357506 |
| 7 7 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.799447 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | -0.304672 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9602
Printed all single excitations greater than 0.052300
Printed all double excitations greater than 0.193041
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.332937
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.337158 9.174534
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.337158
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.337000 9.170228
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.337000
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.337006 9.170392
Converged root to diff. -0.000006 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -108.985105630710592
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1704 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 17.5216 %
Double Excitation Contribution : 82.4784 %
||T1||/||T2|| : 0.4609
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 97 | | 0.401685 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.660644 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.208572 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.527992 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9592
Printed all single excitations greater than 0.083718
Printed all double excitations greater than 0.181635
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108376
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.483513
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3129960841 8.5170567014
2 0.3348964965 9.1129972367
3 0.3962078176 10.7813631518
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -109.009115272116901
@@ 2 2 -108.987214859749386
@@ 2 3 -108.925903538642359
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5171 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.5415 %
Double Excitation Contribution (+/-): 9.7738 % / 83.6847 %
||T1||/||T2|| : 0.2646
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | -0.118715 |
| 2 1 | 2 3 | 32 | | -0.053292 |
| 6 5 | 1 2 | 97 | | -0.211165 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.576601 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.299244 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.660170 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9588
Printed all single excitations greater than 0.051153
Printed all double excitations greater than 0.193348
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1130 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 54.2848 %
Double Excitation Contribution (+/-): 14.9908 % / 30.7244 %
||T1||/||T2|| : 1.0897
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 97 | | 0.723138 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.216057 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.374904 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.437622 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | -0.203630 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.147356
Printed all double excitations greater than 0.135226
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7814 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.0409 %
Double Excitation Contribution (+/-): 9.5149 % / 10.4442 %
||T1||/||T2|| : 2.0026
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 97 | | 0.874612 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.155627 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | 0.298475 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | 0.126222 |
| 7 7 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.128711 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.153139 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.178931
Printed all double excitations greater than 0.089351
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= 0.396208
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.316965 8.625061
2 0.338476 9.210412
3 0.398143 10.834015
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= 0.398143
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.316881 8.622781
2 0.338410 9.208596
3 0.398116 10.833289
Converged root to diff. 0.000027 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -108.923995312151263
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6228 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.7773 %
Double Excitation Contribution (+/-): 9.6020 % / 83.6208 %
||T1||/||T2|| : 0.2696
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | -0.120503 |
| 2 1 | 2 3 | 32 | | -0.053689 |
| 6 5 | 1 2 | 97 | | -0.215355 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.574838 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.296521 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.661125 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9588
Printed all single excitations greater than 0.052066
Printed all double excitations greater than 0.193104
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2086 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 56.9901 %
Double Excitation Contribution (+/-): 13.9806 % / 29.0293 %
||T1||/||T2|| : 1.1511
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 97 | | 0.740820 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.221198 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.361835 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.424421 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | -0.185562 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.150984
Printed all double excitations greater than 0.131164
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.8333 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.4856 %
Double Excitation Contribution (+/-): 10.1247 % / 10.3897 %
||T1||/||T2|| : 1.9684
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 97 | | 0.871763 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.141394 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | 0.308058 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | 0.138105 |
| 7 7 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.111882 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.167617 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.178309
Printed all double excitations greater than 0.090586
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= 0.338410
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.319431 8.692166
2 0.340634 9.269133
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= 0.340634
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.319339 8.689669
2 0.340557 9.267039
Converged root to diff. 0.000077 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.981553922895685
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6897 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.9354 %
Double Excitation Contribution (+/-): 9.4988 % / 83.5658 %
||T1||/||T2|| : 0.2730
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | -0.121565 |
| 2 1 | 2 3 | 32 | | -0.053941 |
| 6 5 | 1 2 | 97 | | -0.218200 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.573685 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.294873 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.661631 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9587
Printed all single excitations greater than 0.052670
Printed all double excitations greater than 0.192940
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2670 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 58.7123 %
Double Excitation Contribution (+/-): 13.3243 % / 27.9634 %
||T1||/||T2|| : 1.1925
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 97 | | 0.751854 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.224611 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.353094 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.415604 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | -0.173626 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.153248
Printed all double excitations greater than 0.128511
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.319339
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.320218 8.713576
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.320218
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.320182 8.712603
Converged root to diff. 0.000036 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -109.001929062541492
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7126 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.9896 %
Double Excitation Contribution (+/-): 9.4632 % / 83.5472 %
||T1||/||T2|| : 0.2741
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | -0.121909 |
| 2 1 | 2 3 | 32 | | -0.054044 |
| 6 5 | 1 2 | 97 | | -0.219169 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.573426 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.294299 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.661725 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9587
Printed all single excitations greater than 0.052876
Printed all double excitations greater than 0.192884
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54244
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.538265
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3286959137 8.9442707952
2 0.4360333366 11.8650706504
3 0.4850290495 13.1983118179
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.993415442571745
@@ 3 2 -108.886078019650597
@@ 3 3 -108.837082306785263
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9443 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.9563 %
Double Excitation Contribution : 84.0437 %
||T1||/||T2|| : 0.4357
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 97 | | 0.382963 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.210529 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.665349 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.535669 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9595
Printed all single excitations greater than 0.079891
Printed all double excitations greater than 0.183351
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8651 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.1421 %
Double Excitation Contribution : 93.8579 %
||T1||/||T2|| : 0.2558
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 54 | | 0.059527 |
| 3 1 | 1 3 | 31 | | -0.050926 |
| 7 5 | 1 2 | 97 | | 0.227865 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.367544 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | -0.297550 |
| 4 5 5 2 | 1 16 1 1 | 57 64 | 50517 | 0.802464 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.049567
Printed all double excitations greater than 0.193761
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.1983 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 65.8943 %
Double Excitation Contribution : 34.1057 %
||T1||/||T2|| : 1.3900
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 97 | | 0.792347 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.289502 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | -0.129938 |
| 3 5 5 1 | 1 25 1 1 | 85 25 | 29365 | 0.193922 |
| 7 6 1 2 | 13 1 3 1 | 45 85 | 36165 | -0.139005 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | -0.203455 |
| 4 5 5 2 | 1 16 1 1 | 57 64 | 50517 | -0.215986 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9346
Printed all single excitations greater than 0.162351
Printed all double excitations greater than 0.116800
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= 0.485029
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.331054 9.008432
2 0.438430 11.930288
3 0.486298 13.232842
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= 0.486298
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.330992 9.006747
2 0.438376 11.928826
3 0.486289 13.232599
Converged root to diff. 0.000009 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -108.835822287018004
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0067 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.3769 %
Double Excitation Contribution : 83.6231 %
||T1||/||T2|| : 0.4425
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 97 | | 0.388074 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.209936 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.664075 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.533670 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9594
Printed all single excitations greater than 0.080937
Printed all double excitations greater than 0.182891
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9288 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.5014 %
Double Excitation Contribution : 93.4986 %
||T1||/||T2|| : 0.2637
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 54 | | 0.061544 |
| 3 1 | 1 3 | 31 | | -0.051400 |
| 7 5 | 1 2 | 97 | | 0.234778 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.362161 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | -0.301344 |
| 4 5 5 2 | 1 16 1 1 | 57 64 | 50517 | 0.800959 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9618
Printed all single excitations greater than 0.050996
Printed all double excitations greater than 0.193389
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.2326 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 65.9437 %
Double Excitation Contribution : 34.0563 %
||T1||/||T2|| : 1.3915
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 97 | | 0.792823 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.280669 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | -0.142717 |
| 3 5 5 1 | 1 25 1 1 | 85 25 | 29365 | 0.193068 |
| 7 6 1 2 | 13 1 3 1 | 45 85 | 36165 | -0.138801 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | -0.204244 |
| 4 5 5 2 | 1 16 1 1 | 57 64 | 50517 | -0.219143 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9349
Printed all single excitations greater than 0.162411
Printed all double excitations greater than 0.116716
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= 0.438376
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.333021 9.061960
2 0.440439 11.984956
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= 0.440439
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.332937 9.059668
2 0.440352 11.982600
Converged root to diff. 0.000087 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.881758890313080
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0597 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.7440 %
Double Excitation Contribution : 83.2560 %
||T1||/||T2|| : 0.4485
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 97 | | 0.392491 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.209522 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.662965 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.531850 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.081839
Printed all double excitations greater than 0.182489
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9826 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.8383 %
Double Excitation Contribution : 93.1617 %
||T1||/||T2|| : 0.2709
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 54 | | 0.063259 |
| 7 5 | 1 2 | 97 | | 0.241150 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.357506 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | -0.304672 |
| 4 5 5 2 | 1 16 1 1 | 57 64 | 50517 | 0.799447 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9602
Printed all single excitations greater than 0.052300
Printed all double excitations greater than 0.193041
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.332937
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.337158 9.174534
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.337158
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.337000 9.170228
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.337000
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.337006 9.170392
Converged root to diff. -0.000006 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -108.985105630710592
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1704 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 17.5216 %
Double Excitation Contribution : 82.4784 %
||T1||/||T2|| : 0.4609
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 97 | | 0.401685 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.208572 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.660644 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.527992 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9592
Printed all single excitations greater than 0.083718
Printed all double excitations greater than 0.181635
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108376
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.483513
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3129960841 8.5170567014
2 0.3348964965 9.1129972367
3 0.3962078176 10.7813631518
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -109.009115272116901
@@ 3 2 -108.987214859749386
@@ 3 3 -108.925903538642359
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5171 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.5415 %
Double Excitation Contribution (+/-): 9.7738 % / 83.6847 %
||T1||/||T2|| : 0.2646
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | -0.118715 |
| 3 1 | 2 3 | 32 | | -0.053292 |
| 7 5 | 1 2 | 97 | | -0.211165 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.576601 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.299244 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.660170 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9588
Printed all single excitations greater than 0.051153
Printed all double excitations greater than 0.193348
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1130 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 54.2848 %
Double Excitation Contribution (+/-): 14.9908 % / 30.7244 %
||T1||/||T2|| : 1.0897
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 97 | | 0.723138 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.437622 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.216057 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.374904 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.203630 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.147356
Printed all double excitations greater than 0.135226
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7814 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.0409 %
Double Excitation Contribution (+/-): 9.5149 % / 10.4442 %
||T1||/||T2|| : 2.0026
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 97 | | 0.874612 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | 0.126222 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.155627 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | -0.298475 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.153139 |
| 4 5 5 2 | 1 16 1 1 | 57 64 | (-) 50517 | 0.128711 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.178931
Printed all double excitations greater than 0.089351
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= 0.396208
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.316965 8.625061
2 0.338476 9.210412
3 0.398143 10.834015
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= 0.398143
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.316881 8.622781
2 0.338410 9.208596
3 0.398116 10.833289
Converged root to diff. 0.000027 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -108.923995312151263
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6228 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.7773 %
Double Excitation Contribution (+/-): 9.6020 % / 83.6208 %
||T1||/||T2|| : 0.2696
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | -0.120503 |
| 3 1 | 2 3 | 32 | | -0.053689 |
| 7 5 | 1 2 | 97 | | -0.215355 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.574838 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.296521 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.661125 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9588
Printed all single excitations greater than 0.052066
Printed all double excitations greater than 0.193104
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2086 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 56.9901 %
Double Excitation Contribution (+/-): 13.9806 % / 29.0293 %
||T1||/||T2|| : 1.1511
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 97 | | 0.740820 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.424421 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.221198 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.361835 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.185562 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.150984
Printed all double excitations greater than 0.131164
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.8333 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.4856 %
Double Excitation Contribution (+/-): 10.1247 % / 10.3897 %
||T1||/||T2|| : 1.9684
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 97 | | 0.871763 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | 0.138105 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.141394 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | -0.308058 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.167617 |
| 4 5 5 2 | 1 16 1 1 | 57 64 | (-) 50517 | 0.111882 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.178309
Printed all double excitations greater than 0.090586
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= 0.338410
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.319431 8.692166
2 0.340634 9.269133
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= 0.340634
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.319339 8.689669
2 0.340557 9.267039
Converged root to diff. 0.000077 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.981553922895685
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6897 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.9354 %
Double Excitation Contribution (+/-): 9.4988 % / 83.5658 %
||T1||/||T2|| : 0.2730
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | -0.121565 |
| 3 1 | 2 3 | 32 | | -0.053941 |
| 7 5 | 1 2 | 97 | | -0.218200 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.573685 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.294873 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.661631 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9587
Printed all single excitations greater than 0.052670
Printed all double excitations greater than 0.192940
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2670 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 58.7123 %
Double Excitation Contribution (+/-): 13.3243 % / 27.9634 %
||T1||/||T2|| : 1.1925
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 97 | | 0.751854 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.415604 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.224611 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.353094 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.173626 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.153248
Printed all double excitations greater than 0.128511
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.319339
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.320218 8.713576
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.320218
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.320182 8.712603
Converged root to diff. 0.000036 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -109.001929062541492
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7126 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.9896 %
Double Excitation Contribution (+/-): 9.4632 % / 83.5472 %
||T1||/||T2|| : 0.2741
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | -0.121909 |
| 3 1 | 2 3 | 32 | | -0.054044 |
| 7 5 | 1 2 | 97 | | -0.219169 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.573426 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.294299 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.661725 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9587
Printed all single excitations greater than 0.052876
Printed all double excitations greater than 0.192884
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 49540
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.497630
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3394267092 9.2362705954
2 0.3997047385 10.8765192105
3 0.4137835653 11.2596235743
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.982684647037061
@@ 4 2 -108.922406617724036
@@ 4 3 -108.908327790975463
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2363 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0279 %
Double Excitation Contribution : 99.9721 %
||T1||/||T2|| : 0.0167
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 5 1 | 44 | | -0.011215 |
| 2 3 | 11 1 | 50 | | -0.003594 |
| 3 2 | 5 1 | 29 | | 0.011215 |
| 3 2 | 11 1 | 35 | | 0.003594 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.487726 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.487726 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | -0.487726 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | 0.487726 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.003340
Printed all double excitations greater than 0.199972
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8765 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1799 %
Double Excitation Contribution : 99.8201 %
||T1||/||T2|| : 0.0425
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.024489 |
| 2 3 | 2 1 | 41 | | 0.010373 |
| 3 2 | 1 1 | 25 | | 0.024489 |
| 3 2 | 2 1 | 26 | | 0.010373 |
| 4 1 | 1 3 | 17 | | -0.008934 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | 0.268582 |
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.277658 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.598746 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.277658 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.598746 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.008483
Printed all double excitations greater than 0.199820
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.2596 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.6264 %
Double Excitation Contribution : 96.3736 %
||T1||/||T2|| : 0.1940
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | -0.122555 |
| 2 3 | 2 1 | 41 | | -0.041909 |
| 3 2 | 1 1 | 25 | | -0.122555 |
| 3 2 | 2 1 | 26 | | -0.041909 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | -0.270107 |
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.615403 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.615403 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9295
Printed all single excitations greater than 0.038086
Printed all double excitations greater than 0.196340
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= 0.413784
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.342003 9.306373
2 0.403248 10.972944
3 0.416449 11.332143
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= 0.416449
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.341923 9.304198
2 0.403141 10.970013
3 0.416367 11.329931
Converged root to diff. 0.000081 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -108.905744023089795
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3042 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0280 %
Double Excitation Contribution : 99.9720 %
||T1||/||T2|| : 0.0167
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 5 1 | 44 | | -0.011232 |
| 2 3 | 11 1 | 50 | | -0.003596 |
| 3 2 | 5 1 | 29 | | 0.011232 |
| 3 2 | 11 1 | 35 | | 0.003596 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.487687 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.487687 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | -0.487687 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | 0.487687 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.003345
Printed all double excitations greater than 0.199972
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9700 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1792 %
Double Excitation Contribution : 99.8208 %
||T1||/||T2|| : 0.0424
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.024631 |
| 2 3 | 2 1 | 41 | | 0.010201 |
| 3 2 | 1 1 | 25 | | 0.024631 |
| 3 2 | 2 1 | 26 | | 0.010201 |
| 4 1 | 1 3 | 17 | | -0.008576 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | 0.255381 |
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.284638 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.598438 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.284638 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.598438 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.008468
Printed all double excitations greater than 0.199821
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.3299 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.8359 %
Double Excitation Contribution : 96.1641 %
||T1||/||T2|| : 0.1997
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | -0.126315 |
| 2 3 | 2 1 | 41 | | -0.042657 |
| 3 2 | 1 1 | 25 | | -0.126315 |
| 3 2 | 2 1 | 26 | | -0.042657 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | -0.266457 |
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.612657 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.612657 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9259
Printed all single excitations greater than 0.039171
Printed all double excitations greater than 0.196127
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= 0.403141
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.342319 9.314984
2 0.403678 10.984639
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= 0.403678
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.342303 9.314549
2 0.403657 10.984054
Converged root to diff. 0.000021 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -108.918454797826868
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3145 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0280 %
Double Excitation Contribution : 99.9720 %
||T1||/||T2|| : 0.0167
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 5 1 | 44 | | -0.011229 |
| 2 3 | 11 1 | 50 | | -0.003595 |
| 3 2 | 5 1 | 29 | | 0.011229 |
| 3 2 | 11 1 | 35 | | 0.003595 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.487682 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.487682 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | -0.487682 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | 0.487682 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.003344
Printed all double excitations greater than 0.199972
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9841 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1811 %
Double Excitation Contribution : 99.8189 %
||T1||/||T2|| : 0.0426
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.024806 |
| 2 3 | 2 1 | 41 | | 0.010230 |
| 3 2 | 1 1 | 25 | | 0.024806 |
| 3 2 | 2 1 | 26 | | 0.010230 |
| 4 1 | 1 3 | 17 | | -0.008547 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | 0.253874 |
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.284954 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.598600 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.284954 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.598600 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.008512
Printed all double excitations greater than 0.199819
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.342303
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.344085 9.363041
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.344085
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.344034 9.361655
Converged root to diff. 0.000051 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -108.978076868342669
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3617 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0280 %
Double Excitation Contribution : 99.9720 %
||T1||/||T2|| : 0.0167
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 5 1 | 44 | | -0.011244 |
| 2 3 | 11 1 | 50 | | -0.003597 |
| 3 2 | 5 1 | 29 | | 0.011244 |
| 3 2 | 11 1 | 35 | | 0.003597 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.487655 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.487655 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | -0.487655 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | 0.487655 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.003349
Printed all double excitations greater than 0.199972
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 99010
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.513449
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2724191983 7.4129034700
2 0.3242754424 8.8239836538
3 0.4204518437 11.4410766614
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -109.049692157985248
@@ 4 2 -108.997835913815678
@@ 4 3 -108.901659512519700
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4129 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3139 %
Double Excitation Contribution (+/-): 0.0679 % / 99.6182 %
||T1||/||T2|| : 0.0561
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | -0.034786 |
| 3 2 | 1 1 | 25 | | -0.034786 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.483706 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.483542 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.483706 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.483542 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.011205
Printed all double excitations greater than 0.199686
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8240 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0029 %
Double Excitation Contribution (+/-): 0.2003 % / 98.7968 %
||T1||/||T2|| : 0.1007
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | -0.065817 |
| 3 2 | 1 1 | 25 | | 0.065817 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.467691 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.490829 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.467691 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.490829 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.020029
Printed all double excitations greater than 0.198995
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.4411 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.6876 %
Double Excitation Contribution (+/-): 4.2883 % / 91.0241 %
||T1||/||T2|| : 0.2218
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.136868 |
| 2 3 | 2 1 | 41 | | 0.053514 |
| 3 2 | 1 1 | 25 | | -0.136868 |
| 3 2 | 2 1 | 26 | | -0.053514 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 33 33 | (-) 27915 | 0.665735 |
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.357149 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.255874 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.357149 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.255874 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9341
Printed all single excitations greater than 0.043302
Printed all double excitations greater than 0.195256
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= 0.420452
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.275511 7.497046
2 0.327872 8.921863
3 0.424615 11.554356
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= 0.424615
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.275378 7.493414
2 0.327717 8.917646
3 0.424436 11.549500
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= 0.424436
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.275384 7.493571
2 0.327724 8.917826
3 0.424443 11.549691
Converged root to diff. -0.000007 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -108.897668009646054
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4936 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3146 %
Double Excitation Contribution (+/-): 0.0679 % / 99.6175 %
||T1||/||T2|| : 0.0562
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | -0.034821 |
| 3 2 | 1 1 | 25 | | -0.034821 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.483794 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.483371 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.483794 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.483371 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.011218
Printed all double excitations greater than 0.199685
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9178 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0178 %
Double Excitation Contribution (+/-): 0.1966 % / 98.7856 %
||T1||/||T2|| : 0.1014
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | -0.066287 |
| 3 2 | 1 1 | 25 | | 0.066287 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.469418 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.489684 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.469418 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.489684 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.020177
Printed all double excitations greater than 0.198980
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.5497 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.2571 %
Double Excitation Contribution (+/-): 4.4499 % / 90.2930 %
||T1||/||T2|| : 0.2356
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.145668 |
| 2 3 | 2 1 | 41 | | 0.055493 |
| 3 2 | 1 1 | 25 | | -0.145668 |
| 3 2 | 2 1 | 26 | | -0.055493 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 33 33 | (-) 27915 | 0.648430 |
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.359639 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.266841 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.359639 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.266841 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9328
Printed all single excitations greater than 0.045857
Printed all double excitations greater than 0.194672
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= 0.327724
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.278398 7.575587
2 0.331193 9.012220
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= 0.331193
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.278294 7.572758
2 0.331073 9.008955
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= 0.331073
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.278297 7.572857
2 0.331077 9.009066
Converged root to diff. -0.000004 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -108.991034245416984
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5729 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3158 %
Double Excitation Contribution (+/-): 0.0678 % / 99.6163 %
||T1||/||T2|| : 0.0563
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | -0.034888 |
| 3 2 | 1 1 | 25 | | -0.034888 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.483914 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.483173 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.483914 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.483173 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.011240
Printed all double excitations greater than 0.199684
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0091 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0334 %
Double Excitation Contribution (+/-): 0.1933 % / 98.7733 %
||T1||/||T2|| : 0.1022
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | -0.066781 |
| 3 2 | 1 1 | 25 | | 0.066781 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.471038 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.488563 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.471038 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.488563 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.020331
Printed all double excitations greater than 0.198964
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.278297
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.279864 7.615486
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.279864
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.279818 7.614238
Converged root to diff. 0.000046 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -109.042293260831741
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6142 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3164 %
Double Excitation Contribution (+/-): 0.0679 % / 99.6158 %
||T1||/||T2|| : 0.0563
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | -0.034917 |
| 3 2 | 1 1 | 25 | | -0.034917 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.483955 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.483094 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.483955 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.483094 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.011250
Printed all double excitations greater than 0.199683
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 59136
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.552826
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1839148369 5.0045772899
2 0.2691392578 7.3236517507
3 0.5054524884 13.7540618611
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.138196519305140
@@ 5 2 -109.052972098418522
@@ 5 3 -108.816658867869990
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0046 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8750 %
Double Excitation Contribution : 4.1250 %
||T1||/||T2|| : 4.8210
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 85 | | -0.687614 |
| 7 3 | 1 1 | 101 | | 0.687614 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | -0.050831 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | -0.065185 |
| 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | 0.050831 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | 0.065185 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.195832
Printed all double excitations greater than 0.040620
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3237 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3759 %
Double Excitation Contribution : 3.6241 %
||T1||/||T2|| : 5.1568
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 57 | | -0.279670 |
| 5 1 | 2 3 | 58 | | -0.287899 |
| 6 2 | 1 1 | 85 | | 0.624584 |
| 7 3 | 1 1 | 101 | | 0.624584 |
+-----------------------------------------------------------------------------+
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.059287 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | 0.059287 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.196342
Printed all double excitations greater than 0.038074
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.7541 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5536 %
Double Excitation Contribution : 7.4464 %
||T1||/||T2|| : 3.5255
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 57 | | 0.891445 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | -0.058322 |
| 1 1 5 1 | 23 3 1 3 | 139 57 | 9659 | 0.081466 |
| 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.081304 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.081304 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | 33863 | 0.062456 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | 47527 | 0.062456 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9087
Printed all single excitations greater than 0.192410
Printed all double excitations greater than 0.054576
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= 0.505452
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.185664 5.052168
2 0.274203 7.461439
3 0.506997 13.796098
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= 0.506997
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.185611 5.050742
2 0.274045 7.457146
3 0.506949 13.794796
Converged root to diff. 0.000048 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -108.815161905226930
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0507 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8603 %
Double Excitation Contribution : 4.1397 %
||T1||/||T2|| : 4.8121
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 85 | | -0.687494 |
| 7 3 | 1 1 | 101 | | 0.687494 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | -0.050632 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | -0.065013 |
| 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | 0.050632 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | 0.065013 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.195817
Printed all double excitations greater than 0.040693
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4571 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3422 %
Double Excitation Contribution : 3.6578 %
||T1||/||T2|| : 5.1322
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 57 | | -0.287927 |
| 5 1 | 2 3 | 58 | | -0.292686 |
| 6 2 | 1 1 | 85 | | 0.621368 |
| 7 3 | 1 1 | 101 | | 0.621368 |
+-----------------------------------------------------------------------------+
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.059156 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | 0.059156 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.196308
Printed all double excitations greater than 0.038251
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.7948 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5885 %
Double Excitation Contribution : 7.4115 %
||T1||/||T2|| : 3.5345
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 57 | | 0.889995 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | -0.058288 |
| 1 1 5 1 | 23 3 1 3 | 139 57 | 9659 | 0.081235 |
| 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.081132 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.081132 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | 33863 | 0.062331 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | 47527 | 0.062331 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9072
Printed all single excitations greater than 0.192446
Printed all double excitations greater than 0.054448
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= 0.274045
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.192714 5.244021
2 0.292922 7.970819
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= 0.292922
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.192215 5.230426
2 0.291683 7.937087
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= 0.291683
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.192246 5.231286
2 0.291767 7.939375
Converged root to diff. -0.000084 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -109.030344672154442
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2313 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8071 %
Double Excitation Contribution : 4.1929 %
||T1||/||T2|| : 4.7802
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 85 | | -0.687046 |
| 7 3 | 1 1 | 101 | | 0.687046 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | -0.049842 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | -0.064317 |
| 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | 0.049842 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | 0.064317 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.195762
Printed all double excitations greater than 0.040953
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9394 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2091 %
Double Excitation Contribution : 3.7909 %
||T1||/||T2|| : 5.0378
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 57 | | -0.319731 |
| 5 1 | 2 3 | 58 | | -0.310412 |
| 6 2 | 1 1 | 85 | | 0.608300 |
| 7 3 | 1 1 | 101 | | 0.608300 |
+-----------------------------------------------------------------------------+
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.058463 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | 0.058463 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.196173
Printed all double excitations greater than 0.038940
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.192246
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.194750 5.299422
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.194750
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.194693 5.297876
Converged root to diff. 0.000057 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -109.127417981498482
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2979 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7888 %
Double Excitation Contribution : 4.2112 %
||T1||/||T2|| : 4.7693
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 85 | | -0.686881 |
| 7 3 | 1 1 | 101 | | 0.686881 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | -0.049511 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | -0.064019 |
| 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | 0.049511 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | 0.064019 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.195744
Printed all double excitations greater than 0.041042
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 118102
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.394501
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0824762804 2.2442937530
2 0.1306641438 3.5555522184
3 0.3873432370 10.5401456422
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.239635075889467
@@ 5 2 -109.191447212484348
@@ 5 3 -108.934768119280633
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.2443 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3298 %
Double Excitation Contribution (+/-): 0.1650 % / 0.5052 %
||T1||/||T2|| : 12.1746
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 85 | | 0.692354 |
| 7 3 | 1 1 | 101 | | 0.692354 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | 0.003824 |
| 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | -0.006080 |
| 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | -0.005916 |
| 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | 0.005085 |
| 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | -0.004161 |
| 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | -0.004161 |
| 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | -0.006080 |
| 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | -0.005916 |
| 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | 0.005085 |
| 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | 0.003824 |
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.004663 |
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.008457 |
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | -0.003308 |
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.004305 |
| 5 2 1 2 | 3 3 3 1 | 59 84 | (-) 14169 | 0.004787 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.003994 |
| 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | -0.003885 |
| 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | -0.003676 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.010621 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | 0.003647 |
| 1 2 5 2 | 25 3 1 1 | 141 84 | (-) 14251 | 0.003281 |
| 5 3 1 3 | 11 4 1 1 | 11 100 | (-) 16841 | 0.004787 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.003994 |
| 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | -0.003885 |
| 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | -0.003676 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | 0.003647 |
| 6 3 2 3 | 9 4 1 1 | 93 100 | (-) 16923 | 0.003281 |
| 7 3 3 3 | 16 5 1 1 | 116 101 | (+) 17116 | -0.003510 |
| 7 3 3 3 | 13 6 1 1 | 113 102 | (+) 17283 | 0.003638 |
| 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | -0.003638 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | -0.003883 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | -0.008457 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.007484 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | -0.003308 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.004360 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.004305 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.010621 |
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.004663 |
| 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | 0.007066 |
| 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | -0.005291 |
| 6 2 1 1 | 2 2 1 2 | 2 17 | (-) 30216 | -0.004054 |
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.011169 |
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.004914 |
| 6 2 1 1 | 5 2 2 2 | 21 17 | (-) 30235 | -0.004244 |
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.006441 |
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.011169 |
| 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | 0.006441 |
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.005179 |
| 6 2 1 1 | 13 5 2 3 | 29 35 | (-) 32295 | -0.003299 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.004614 |
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.003489 |
| 5 2 2 1 | 19 2 1 3 | 67 32 | (+) 31991 | -0.003449 |
| 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | -0.003555 |
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.006626 |
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.004180 |
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.004066 |
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.005179 |
| 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | 0.003742 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.014025 |
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.004061 |
| 6 1 1 2 | 15 4 3 1 | 47 49 | (+) 33909 | 0.004245 |
| 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | 0.006120 |
| 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | 0.004568 |
| 5 1 2 2 | 1 4 1 1 | 49 49 | (+) 33911 | -0.004271 |
| 2 1 5 2 | 14 4 2 1 | 113 49 | (+) 33975 | 0.003771 |
| 2 1 5 2 | 14 4 2 1 | 113 49 | (-) 33975 | -0.006563 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | -0.003454 |
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.011315 |
| 2 1 5 2 | 15 11 1 1 | 99 56 | (-) 34759 | 0.007111 |
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006942 |
| 6 4 1 3 | 16 4 1 1 | 16 76 | (+) 36956 | -0.003481 |
| 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | 0.003890 |
| 6 4 1 3 | 14 5 1 1 | 14 77 | (+) 37068 | 0.003825 |
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.011315 |
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | -0.007111 |
| 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | 0.003725 |
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.003698 |
| 7 3 1 1 | 2 2 1 2 | 2 17 | (-) 42984 | -0.004054 |
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.011169 |
| 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | 0.006441 |
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.011169 |
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | 0.004914 |
| 7 3 1 1 | 13 2 2 2 | 29 17 | (-) 43011 | -0.004244 |
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | 0.006441 |
| 7 3 1 1 | 13 5 2 3 | 29 35 | (-) 45063 | -0.003299 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.004614 |
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.003489 |
| 5 3 3 1 | 11 2 1 3 | 67 32 | (+) 44759 | -0.003449 |
| 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | -0.003555 |
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | -0.006626 |
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.005179 |
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.004180 |
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | 0.004066 |
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.005179 |
| 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | 0.003742 |
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.011315 |
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | -0.007111 |
| 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | 0.004568 |
| 7 1 1 3 | 15 4 2 1 | 31 57 | (+) 47573 | 0.004245 |
| 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | 0.006120 |
| 7 1 1 3 | 1 4 3 1 | 33 57 | (+) 47575 | -0.004271 |
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006942 |
| 7 1 1 3 | 12 6 3 1 | 44 59 | (+) 47814 | -0.003481 |
| 7 1 1 3 | 16 11 2 1 | 32 64 | (+) 48372 | 0.003890 |
| 7 1 1 3 | 2 11 3 1 | 34 64 | (+) 48374 | -0.003825 |
| 5 1 3 3 | 27 11 1 1 | 83 64 | (-) 48423 | -0.007111 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.014025 |
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.004061 |
| 3 1 5 3 | 13 4 1 1 | 97 57 | (+) 47639 | 0.003771 |
| 3 1 5 3 | 13 4 1 1 | 97 57 | (-) 47639 | -0.006563 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | -0.003454 |
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.011315 |
| 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | 0.003725 |
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.003698 |
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.003883 |
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.007484 |
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.004360 |
| 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | -0.007066 |
| 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | 0.005291 |
| 8 2 1 3 | 5 3 2 1 | 13 42 | (+) 56891 | 0.003510 |
| 8 2 1 3 | 3 4 2 1 | 11 43 | (+) 56961 | -0.003638 |
| 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | 0.003638 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.199329
Printed all double excitations greater than 0.003275
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.5556 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2994 %
Double Excitation Contribution (+/-): 0.1105 % / 0.5901 %
||T1||/||T2|| : 11.9049
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 85 | | 0.696017 |
| 7 3 | 1 1 | 101 | | -0.696017 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | -0.003439 |
| 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | -0.006029 |
| 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | -0.005582 |
| 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | 0.004993 |
| 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | -0.003953 |
| 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | 0.003953 |
| 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | 0.006029 |
| 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | 0.005582 |
| 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | -0.004993 |
| 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | 0.003439 |
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.004149 |
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.009100 |
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | 0.011051 |
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.006956 |
| 5 2 1 2 | 18 3 1 1 | 18 84 | (-) 14128 | 0.004295 |
| 5 2 1 2 | 3 3 3 1 | 59 84 | (-) 14169 | 0.004684 |
| 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | -0.009874 |
| 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | 0.006791 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.003894 |
| 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | 0.004617 |
| 5 2 1 2 | 11 5 1 1 | 11 86 | (-) 14461 | -0.003722 |
| 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | -0.003630 |
| 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | -0.004510 |
| 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | 0.004530 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.009609 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | 0.003482 |
| 1 2 5 2 | 25 3 1 1 | 141 84 | (-) 14251 | 0.003450 |
| 5 3 1 3 | 11 4 1 1 | 11 100 | (-) 16841 | -0.004684 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.003894 |
| 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | 0.003630 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.003482 |
| 6 3 2 3 | 9 4 1 1 | 93 100 | (-) 16923 | -0.003450 |
| 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | -0.004617 |
| 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | 0.004510 |
| 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | -0.004530 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | -0.005370 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | -0.009100 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.004193 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | -0.011051 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.003848 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.006956 |
| 1 3 5 3 | 9 3 1 1 | 125 99 | (-) 16785 | -0.004295 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.009609 |
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.004149 |
| 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | 0.009874 |
| 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | -0.006791 |
| 1 3 5 3 | 2 5 1 1 | 118 101 | (-) 17118 | 0.003722 |
| 6 2 1 1 | 2 2 1 2 | 2 17 | (-) 30216 | -0.004062 |
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.011200 |
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.004891 |
| 6 2 1 1 | 5 2 2 2 | 21 17 | (-) 30235 | -0.004254 |
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.006438 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.003840 |
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.003577 |
| 5 2 2 1 | 19 2 1 3 | 67 32 | (+) 31991 | -0.003596 |
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.006212 |
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.004346 |
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.003814 |
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.004581 |
| 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | 0.003648 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (+) 33863 | 0.003350 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.013945 |
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.003941 |
| 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | 0.005686 |
| 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | 0.004312 |
| 5 1 2 2 | 1 4 1 1 | 49 49 | (+) 33911 | -0.003485 |
| 2 1 5 2 | 7 3 1 1 | 91 48 | (-) 33839 | -0.003920 |
| 2 1 5 2 | 5 4 1 1 | 89 49 | (-) 33951 | -0.004226 |
| 2 1 5 2 | 14 4 2 1 | 113 49 | (+) 33975 | 0.004720 |
| 2 1 5 2 | 14 4 2 1 | 113 49 | (-) 33975 | -0.006692 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | -0.003480 |
| 2 1 5 2 | 1 6 1 1 | 85 51 | (-) 34175 | 0.003427 |
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.011135 |
| 2 1 5 2 | 15 11 1 1 | 99 56 | (-) 34759 | 0.007012 |
| 6 4 1 3 | 10 4 1 1 | 10 76 | (-) 36950 | -0.003517 |
| 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | 0.003540 |
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.003667 |
| 7 3 1 1 | 2 2 1 2 | 2 17 | (-) 42984 | 0.004062 |
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | -0.011200 |
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | -0.004891 |
| 7 3 1 1 | 13 2 2 2 | 29 17 | (-) 43011 | 0.004254 |
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.006438 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | 0.003840 |
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | -0.003577 |
| 5 3 3 1 | 11 2 1 3 | 67 32 | (+) 44759 | 0.003596 |
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.006212 |
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | -0.004346 |
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | -0.003814 |
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | -0.004581 |
| 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | -0.003648 |
| 5 4 3 2 | 18 3 1 1 | 74 48 | (-) 46590 | -0.003517 |
| 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | -0.004312 |
| 7 1 1 3 | 16 3 3 1 | 48 56 | (-) 47476 | 0.003920 |
| 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | -0.005686 |
| 7 1 1 3 | 1 4 3 1 | 33 57 | (+) 47575 | 0.003485 |
| 7 1 1 3 | 14 4 3 1 | 46 57 | (-) 47588 | 0.004226 |
| 7 1 1 3 | 10 6 3 1 | 42 59 | (-) 47812 | 0.003427 |
| 5 1 3 3 | 27 11 1 1 | 83 64 | (-) 48423 | 0.007012 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (+) 47527 | -0.003350 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | 0.013945 |
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.003941 |
| 3 1 5 3 | 13 4 1 1 | 97 57 | (+) 47639 | -0.004720 |
| 3 1 5 3 | 13 4 1 1 | 97 57 | (-) 47639 | 0.006692 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.003480 |
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | 0.011135 |
| 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | -0.003540 |
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | -0.003667 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | 0.005414 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | 0.005769 |
| 7 4 2 1 | 11 8 1 3 | 35 24 | (-) 55617 | -0.003522 |
| 4 4 5 1 | 8 8 1 3 | 64 24 | (-) 55646 | 0.007653 |
| 4 4 5 1 | 4 8 2 3 | 68 24 | (-) 55650 | 0.005732 |
| 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | 0.005067 |
| 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | 0.006331 |
| 8 3 1 2 | 8 1 2 1 | 16 25 | (-) 55670 | -0.004198 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.005414 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | -0.005769 |
| 8 2 1 3 | 3 1 1 1 | 3 40 | (-) 56737 | 0.003522 |
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | -0.005370 |
| 8 2 1 3 | 1 1 3 1 | 17 40 | (-) 56751 | -0.007653 |
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.004193 |
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | 0.003848 |
| 8 2 1 3 | 5 1 3 1 | 21 40 | (-) 56755 | -0.005732 |
| 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | -0.005067 |
| 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | -0.006331 |
| 6 2 3 3 | 16 1 1 1 | 56 40 | (-) 56790 | 0.004198 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.199298
Printed all double excitations greater than 0.003348
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.5401 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3950 %
Double Excitation Contribution (+/-): 0.2495 % / 1.3555 %
||T1||/||T2|| : 7.8299
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 57 | | 0.823722 |
| 5 1 | 2 3 | 58 | | 0.511685 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.034812 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.034812 |
| 6 2 1 1 | 1 3 3 3 | 33 33 | (-) 32071 | -0.027236 |
| 7 3 1 1 | 1 3 3 3 | 33 33 | (-) 44839 | -0.027236 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.198389
Printed all double excitations greater than 0.025337
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= 0.387343
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.082534 2.245872
2 0.130813 3.559610
3 0.387398 10.541629
Converged root to diff. -0.000055 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -108.934713607234485
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.2459 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3298 %
Double Excitation Contribution (+/-): 0.1650 % / 0.5052 %
||T1||/||T2|| : 12.1745
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 85 | | 0.692353 |
| 7 3 | 1 1 | 101 | | 0.692353 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | 0.003824 |
| 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | -0.006080 |
| 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | -0.005916 |
| 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | 0.005085 |
| 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | -0.004161 |
| 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | -0.004161 |
| 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | -0.006080 |
| 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | -0.005916 |
| 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | 0.005085 |
| 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | 0.003824 |
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.004663 |
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.008457 |
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | -0.003308 |
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.004305 |
| 5 2 1 2 | 3 3 3 1 | 59 84 | (-) 14169 | 0.004787 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.003994 |
| 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | -0.003885 |
| 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | -0.003676 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.010621 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | 0.003647 |
| 1 2 5 2 | 25 3 1 1 | 141 84 | (-) 14251 | 0.003280 |
| 5 3 1 3 | 11 4 1 1 | 11 100 | (-) 16841 | 0.004787 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.003994 |
| 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | -0.003885 |
| 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | -0.003676 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | 0.003647 |
| 6 3 2 3 | 9 4 1 1 | 93 100 | (-) 16923 | 0.003280 |
| 7 3 3 3 | 16 5 1 1 | 116 101 | (+) 17116 | -0.003510 |
| 7 3 3 3 | 13 6 1 1 | 113 102 | (+) 17283 | 0.003638 |
| 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | -0.003638 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | -0.003883 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | -0.008457 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.007484 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | -0.003308 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.004360 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.004305 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.010621 |
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.004663 |
| 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | 0.007066 |
| 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | -0.005291 |
| 6 2 1 1 | 2 2 1 2 | 2 17 | (-) 30216 | -0.004054 |
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.011169 |
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.004914 |
| 6 2 1 1 | 5 2 2 2 | 21 17 | (-) 30235 | -0.004244 |
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.006441 |
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.011169 |
| 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | 0.006441 |
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.005179 |
| 6 2 1 1 | 13 5 2 3 | 29 35 | (-) 32295 | -0.003299 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.004614 |
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.003489 |
| 5 2 2 1 | 19 2 1 3 | 67 32 | (+) 31991 | -0.003449 |
| 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | -0.003555 |
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.006627 |
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.004180 |
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.004066 |
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.005179 |
| 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | 0.003742 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.014026 |
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.004061 |
| 6 1 1 2 | 15 4 3 1 | 47 49 | (+) 33909 | 0.004245 |
| 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | 0.006120 |
| 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | 0.004568 |
| 5 1 2 2 | 1 4 1 1 | 49 49 | (+) 33911 | -0.004272 |
| 2 1 5 2 | 14 4 2 1 | 113 49 | (+) 33975 | 0.003771 |
| 2 1 5 2 | 14 4 2 1 | 113 49 | (-) 33975 | -0.006563 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | -0.003454 |
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.011315 |
| 2 1 5 2 | 15 11 1 1 | 99 56 | (-) 34759 | 0.007111 |
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006942 |
| 6 4 1 3 | 16 4 1 1 | 16 76 | (+) 36956 | -0.003481 |
| 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | 0.003890 |
| 6 4 1 3 | 14 5 1 1 | 14 77 | (+) 37068 | 0.003825 |
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.011315 |
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | -0.007111 |
| 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | 0.003725 |
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.003698 |
| 7 3 1 1 | 2 2 1 2 | 2 17 | (-) 42984 | -0.004054 |
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.011169 |
| 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | 0.006441 |
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.011169 |
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | 0.004914 |
| 7 3 1 1 | 13 2 2 2 | 29 17 | (-) 43011 | -0.004244 |
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | 0.006441 |
| 7 3 1 1 | 13 5 2 3 | 29 35 | (-) 45063 | -0.003299 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.004614 |
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.003489 |
| 5 3 3 1 | 11 2 1 3 | 67 32 | (+) 44759 | -0.003449 |
| 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | -0.003555 |
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | -0.006627 |
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.005179 |
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.004180 |
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | 0.004066 |
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.005179 |
| 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | 0.003742 |
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.011315 |
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | -0.007111 |
| 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | 0.004568 |
| 7 1 1 3 | 15 4 2 1 | 31 57 | (+) 47573 | 0.004245 |
| 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | 0.006120 |
| 7 1 1 3 | 1 4 3 1 | 33 57 | (+) 47575 | -0.004272 |
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006942 |
| 7 1 1 3 | 12 6 3 1 | 44 59 | (+) 47814 | -0.003481 |
| 7 1 1 3 | 16 11 2 1 | 32 64 | (+) 48372 | 0.003890 |
| 7 1 1 3 | 2 11 3 1 | 34 64 | (+) 48374 | -0.003825 |
| 5 1 3 3 | 27 11 1 1 | 83 64 | (-) 48423 | -0.007111 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.014026 |
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.004061 |
| 3 1 5 3 | 13 4 1 1 | 97 57 | (+) 47639 | 0.003771 |
| 3 1 5 3 | 13 4 1 1 | 97 57 | (-) 47639 | -0.006563 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | -0.003454 |
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.011315 |
| 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | 0.003725 |
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.003698 |
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.003883 |
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.007484 |
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.004360 |
| 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | -0.007066 |
| 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | 0.005291 |
| 8 2 1 3 | 5 3 2 1 | 13 42 | (+) 56891 | 0.003510 |
| 8 2 1 3 | 3 4 2 1 | 11 43 | (+) 56961 | -0.003638 |
| 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | 0.003638 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.199329
Printed all double excitations greater than 0.003275
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.5596 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2994 %
Double Excitation Contribution (+/-): 0.1105 % / 0.5901 %
||T1||/||T2|| : 11.9049
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 85 | | 0.696017 |
| 7 3 | 1 1 | 101 | | -0.696017 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | -0.003439 |
| 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | -0.006029 |
| 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | -0.005582 |
| 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | 0.004993 |
| 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | -0.003953 |
| 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | 0.003953 |
| 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | 0.006029 |
| 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | 0.005582 |
| 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | -0.004993 |
| 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | 0.003439 |
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.004149 |
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.009100 |
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | 0.011051 |
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.006956 |
| 5 2 1 2 | 18 3 1 1 | 18 84 | (-) 14128 | 0.004295 |
| 5 2 1 2 | 3 3 3 1 | 59 84 | (-) 14169 | 0.004684 |
| 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | -0.009874 |
| 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | 0.006791 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.003894 |
| 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | 0.004617 |
| 5 2 1 2 | 11 5 1 1 | 11 86 | (-) 14461 | -0.003722 |
| 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | -0.003630 |
| 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | -0.004510 |
| 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | 0.004530 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.009609 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | 0.003482 |
| 1 2 5 2 | 25 3 1 1 | 141 84 | (-) 14251 | 0.003450 |
| 5 3 1 3 | 11 4 1 1 | 11 100 | (-) 16841 | -0.004684 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.003894 |
| 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | 0.003630 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.003482 |
| 6 3 2 3 | 9 4 1 1 | 93 100 | (-) 16923 | -0.003450 |
| 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | -0.004617 |
| 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | 0.004510 |
| 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | -0.004530 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | -0.005370 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | -0.009100 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.004193 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | -0.011051 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.003848 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.006956 |
| 1 3 5 3 | 9 3 1 1 | 125 99 | (-) 16785 | -0.004295 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.009609 |
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.004149 |
| 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | 0.009874 |
| 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | -0.006791 |
| 1 3 5 3 | 2 5 1 1 | 118 101 | (-) 17118 | 0.003722 |
| 6 2 1 1 | 2 2 1 2 | 2 17 | (-) 30216 | -0.004062 |
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.011200 |
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.004891 |
| 6 2 1 1 | 5 2 2 2 | 21 17 | (-) 30235 | -0.004254 |
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.006438 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.003840 |
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.003577 |
| 5 2 2 1 | 19 2 1 3 | 67 32 | (+) 31991 | -0.003596 |
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.006212 |
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.004346 |
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.003814 |
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.004581 |
| 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | 0.003648 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (+) 33863 | 0.003350 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.013945 |
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.003941 |
| 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | 0.005686 |
| 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | 0.004312 |
| 5 1 2 2 | 1 4 1 1 | 49 49 | (+) 33911 | -0.003485 |
| 2 1 5 2 | 7 3 1 1 | 91 48 | (-) 33839 | -0.003920 |
| 2 1 5 2 | 5 4 1 1 | 89 49 | (-) 33951 | -0.004226 |
| 2 1 5 2 | 14 4 2 1 | 113 49 | (+) 33975 | 0.004720 |
| 2 1 5 2 | 14 4 2 1 | 113 49 | (-) 33975 | -0.006692 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | -0.003480 |
| 2 1 5 2 | 1 6 1 1 | 85 51 | (-) 34175 | 0.003427 |
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.011135 |
| 2 1 5 2 | 15 11 1 1 | 99 56 | (-) 34759 | 0.007012 |
| 6 4 1 3 | 10 4 1 1 | 10 76 | (-) 36950 | -0.003517 |
| 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | 0.003540 |
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.003667 |
| 7 3 1 1 | 2 2 1 2 | 2 17 | (-) 42984 | 0.004062 |
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | -0.011200 |
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | -0.004891 |
| 7 3 1 1 | 13 2 2 2 | 29 17 | (-) 43011 | 0.004254 |
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.006438 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | 0.003840 |
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | -0.003577 |
| 5 3 3 1 | 11 2 1 3 | 67 32 | (+) 44759 | 0.003596 |
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.006212 |
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | -0.004346 |
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | -0.003814 |
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | -0.004581 |
| 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | -0.003648 |
| 5 4 3 2 | 18 3 1 1 | 74 48 | (-) 46590 | -0.003517 |
| 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | -0.004312 |
| 7 1 1 3 | 16 3 3 1 | 48 56 | (-) 47476 | 0.003920 |
| 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | -0.005686 |
| 7 1 1 3 | 1 4 3 1 | 33 57 | (+) 47575 | 0.003485 |
| 7 1 1 3 | 14 4 3 1 | 46 57 | (-) 47588 | 0.004226 |
| 7 1 1 3 | 10 6 3 1 | 42 59 | (-) 47812 | 0.003427 |
| 5 1 3 3 | 27 11 1 1 | 83 64 | (-) 48423 | 0.007012 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (+) 47527 | -0.003350 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | 0.013945 |
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.003941 |
| 3 1 5 3 | 13 4 1 1 | 97 57 | (+) 47639 | -0.004720 |
| 3 1 5 3 | 13 4 1 1 | 97 57 | (-) 47639 | 0.006692 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.003480 |
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | 0.011135 |
| 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | -0.003540 |
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | -0.003667 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | 0.005414 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | 0.005769 |
| 7 4 2 1 | 11 8 1 3 | 35 24 | (-) 55617 | -0.003522 |
| 4 4 5 1 | 8 8 1 3 | 64 24 | (-) 55646 | 0.007653 |
| 4 4 5 1 | 4 8 2 3 | 68 24 | (-) 55650 | 0.005732 |
| 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | 0.005067 |
| 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | 0.006331 |
| 8 3 1 2 | 8 1 2 1 | 16 25 | (-) 55670 | -0.004198 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.005414 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | -0.005769 |
| 8 2 1 3 | 3 1 1 1 | 3 40 | (-) 56737 | 0.003522 |
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | -0.005370 |
| 8 2 1 3 | 1 1 3 1 | 17 40 | (-) 56751 | -0.007653 |
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.004193 |
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | 0.003848 |
| 8 2 1 3 | 5 1 3 1 | 21 40 | (-) 56755 | -0.005732 |
| 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | -0.005067 |
| 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | -0.006331 |
| 6 2 3 3 | 16 1 1 1 | 56 40 | (-) 56790 | 0.004198 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.199298
Printed all double excitations greater than 0.003348
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.5416 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3951 %
Double Excitation Contribution (+/-): 0.2495 % / 1.3555 %
||T1||/||T2|| : 7.8299
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 57 | | 0.823722 |
| 5 1 | 2 3 | 58 | | 0.511684 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.034812 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.034812 |
| 6 2 1 1 | 1 3 3 3 | 33 33 | (-) 32071 | -0.027236 |
| 7 3 1 1 | 1 3 3 3 | 33 33 | (-) 44839 | -0.027236 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.198389
Printed all double excitations greater than 0.025337
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= 0.130813
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.084551 2.300752
2 0.135527 3.687876
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= 0.135527
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.084522 2.299970
2 0.135456 3.685939
Converged root to diff. 0.000071 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -109.186655578904094
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.3000 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3356 %
Double Excitation Contribution (+/-): 0.1642 % / 0.5001 %
||T1||/||T2|| : 12.2279
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 85 | | 0.692085 |
| 7 3 | 1 1 | 101 | | 0.692085 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | 0.003862 |
| 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | -0.006118 |
| 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | -0.005940 |
| 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | 0.005111 |
| 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | -0.004166 |
| 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | -0.004166 |
| 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | -0.006118 |
| 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | -0.005940 |
| 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | 0.005111 |
| 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | 0.003862 |
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.004596 |
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.008304 |
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.004231 |
| 5 2 1 2 | 3 3 3 1 | 59 84 | (-) 14169 | 0.004612 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.003973 |
| 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | -0.003885 |
| 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | -0.003554 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.010488 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | 0.003602 |
| 5 3 1 3 | 11 4 1 1 | 11 100 | (-) 16841 | 0.004612 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.003973 |
| 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | -0.003885 |
| 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | -0.003554 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | 0.003602 |
| 7 3 3 3 | 16 5 1 1 | 116 101 | (+) 17116 | -0.003486 |
| 7 3 3 3 | 13 6 1 1 | 113 102 | (+) 17283 | 0.003595 |
| 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | -0.003606 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | -0.004012 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | -0.008304 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.007568 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.004443 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.004231 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.010488 |
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.004596 |
| 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | 0.006963 |
| 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | -0.005231 |
| 6 2 1 1 | 2 2 1 2 | 2 17 | (-) 30216 | -0.004052 |
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.011115 |
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.004895 |
| 6 2 1 1 | 5 2 2 2 | 21 17 | (-) 30235 | -0.004237 |
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.006432 |
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.011115 |
| 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | 0.006432 |
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.005155 |
| 6 2 1 1 | 13 5 2 3 | 29 35 | (-) 32295 | -0.003301 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.004578 |
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.003443 |
| 5 2 2 1 | 19 2 1 3 | 67 32 | (+) 31991 | -0.003437 |
| 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | -0.003559 |
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.006617 |
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.004142 |
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.004003 |
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.005155 |
| 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | 0.003735 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.013842 |
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.004022 |
| 6 1 1 2 | 15 4 3 1 | 47 49 | (+) 33909 | 0.004252 |
| 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | 0.006117 |
| 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | 0.004573 |
| 5 1 2 2 | 1 4 1 1 | 49 49 | (+) 33911 | -0.004276 |
| 2 1 5 2 | 14 4 2 1 | 113 49 | (+) 33975 | 0.003577 |
| 2 1 5 2 | 14 4 2 1 | 113 49 | (-) 33975 | -0.006458 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | -0.003423 |
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.011265 |
| 2 1 5 2 | 15 11 1 1 | 99 56 | (-) 34759 | 0.007101 |
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006912 |
| 6 4 1 3 | 16 4 1 1 | 16 76 | (+) 36956 | -0.003470 |
| 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | 0.003885 |
| 6 4 1 3 | 14 5 1 1 | 14 77 | (+) 37068 | 0.003819 |
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.011265 |
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | -0.007101 |
| 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | 0.003726 |
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.003694 |
| 7 3 1 1 | 2 2 1 2 | 2 17 | (-) 42984 | -0.004052 |
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.011115 |
| 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | 0.006432 |
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.011115 |
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | 0.004895 |
| 7 3 1 1 | 13 2 2 2 | 29 17 | (-) 43011 | -0.004237 |
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | 0.006432 |
| 7 3 1 1 | 13 5 2 3 | 29 35 | (-) 45063 | -0.003301 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.004578 |
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.003443 |
| 5 3 3 1 | 11 2 1 3 | 67 32 | (+) 44759 | -0.003437 |
| 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | -0.003559 |
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | -0.006617 |
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.005155 |
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.004142 |
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | 0.004003 |
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.005155 |
| 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | 0.003735 |
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.011265 |
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | -0.007101 |
| 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | 0.004573 |
| 7 1 1 3 | 15 4 2 1 | 31 57 | (+) 47573 | 0.004252 |
| 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | 0.006117 |
| 7 1 1 3 | 1 4 3 1 | 33 57 | (+) 47575 | -0.004276 |
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006912 |
| 7 1 1 3 | 12 6 3 1 | 44 59 | (+) 47814 | -0.003470 |
| 7 1 1 3 | 16 11 2 1 | 32 64 | (+) 48372 | 0.003885 |
| 7 1 1 3 | 2 11 3 1 | 34 64 | (+) 48374 | -0.003819 |
| 5 1 3 3 | 27 11 1 1 | 83 64 | (-) 48423 | -0.007101 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.013842 |
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.004022 |
| 3 1 5 3 | 13 4 1 1 | 97 57 | (+) 47639 | 0.003577 |
| 3 1 5 3 | 13 4 1 1 | 97 57 | (-) 47639 | -0.006458 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | -0.003423 |
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.011265 |
| 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | 0.003726 |
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.003694 |
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.004012 |
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.007568 |
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.004443 |
| 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | -0.006963 |
| 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | 0.005231 |
| 8 2 1 3 | 5 3 2 1 | 13 42 | (+) 56891 | 0.003486 |
| 8 2 1 3 | 3 4 2 1 | 11 43 | (+) 56961 | -0.003595 |
| 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | 0.003606 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.199335
Printed all double excitations greater than 0.003260
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.6859 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2980 %
Double Excitation Contribution (+/-): 0.1087 % / 0.5933 %
||T1||/||T2|| : 11.8935
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 85 | | 0.695755 |
| 7 3 | 1 1 | 101 | | -0.695755 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | -0.003477 |
| 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | -0.006090 |
| 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | -0.005630 |
| 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | 0.005041 |
| 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | -0.003986 |
| 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | 0.003986 |
| 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | 0.006090 |
| 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | 0.005630 |
| 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | -0.005041 |
| 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | 0.003477 |
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.004070 |
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.009779 |
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | 0.011562 |
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.007377 |
| 5 2 1 2 | 18 3 1 1 | 18 84 | (-) 14128 | 0.004456 |
| 5 2 1 2 | 3 3 3 1 | 59 84 | (-) 14169 | 0.004478 |
| 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | -0.009847 |
| 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | 0.006770 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.003865 |
| 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | 0.004617 |
| 5 2 1 2 | 11 5 1 1 | 11 86 | (-) 14461 | -0.003711 |
| 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | -0.003628 |
| 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | -0.004477 |
| 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | 0.004500 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.009469 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | 0.003438 |
| 1 2 5 2 | 25 3 1 1 | 141 84 | (-) 14251 | 0.003410 |
| 5 3 1 3 | 11 4 1 1 | 11 100 | (-) 16841 | -0.004478 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.003865 |
| 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | 0.003628 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.003438 |
| 6 3 2 3 | 9 4 1 1 | 93 100 | (-) 16923 | -0.003410 |
| 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | -0.004617 |
| 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | 0.004477 |
| 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | -0.004500 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | -0.005115 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | -0.009779 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.004093 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | -0.011562 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.003723 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.007377 |
| 1 3 5 3 | 9 3 1 1 | 125 99 | (-) 16785 | -0.004456 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.009469 |
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.004070 |
| 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | 0.009847 |
| 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | -0.006770 |
| 1 3 5 3 | 2 5 1 1 | 118 101 | (-) 17118 | 0.003711 |
| 6 2 1 1 | 2 2 1 2 | 2 17 | (-) 30216 | -0.004065 |
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.011148 |
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.004884 |
| 6 2 1 1 | 5 2 2 2 | 21 17 | (-) 30235 | -0.004255 |
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.006433 |
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.003356 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.003826 |
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.003531 |
| 5 2 2 1 | 19 2 1 3 | 67 32 | (+) 31991 | -0.003590 |
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.006210 |
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.004329 |
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.003778 |
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.004552 |
| 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | 0.003652 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.013840 |
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.003921 |
| 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | 0.005713 |
| 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | 0.004348 |
| 5 1 2 2 | 1 4 1 1 | 49 49 | (+) 33911 | -0.003517 |
| 2 1 5 2 | 7 3 1 1 | 91 48 | (-) 33839 | -0.003927 |
| 2 1 5 2 | 5 4 1 1 | 89 49 | (-) 33951 | -0.004237 |
| 2 1 5 2 | 14 4 2 1 | 113 49 | (+) 33975 | 0.004416 |
| 2 1 5 2 | 14 4 2 1 | 113 49 | (-) 33975 | -0.006610 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | -0.003467 |
| 2 1 5 2 | 1 6 1 1 | 85 51 | (-) 34175 | 0.003422 |
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.011081 |
| 2 1 5 2 | 15 11 1 1 | 99 56 | (-) 34759 | 0.007002 |
| 6 4 1 3 | 10 4 1 1 | 10 76 | (-) 36950 | -0.003514 |
| 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | 0.003543 |
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.003663 |
| 7 3 1 1 | 2 2 1 2 | 2 17 | (-) 42984 | 0.004065 |
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | 0.003356 |
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | -0.011148 |
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | -0.004884 |
| 7 3 1 1 | 13 2 2 2 | 29 17 | (-) 43011 | 0.004255 |
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.006433 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | 0.003826 |
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | -0.003531 |
| 5 3 3 1 | 11 2 1 3 | 67 32 | (+) 44759 | 0.003590 |
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.006210 |
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | -0.004329 |
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | -0.003778 |
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | -0.004552 |
| 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | -0.003652 |
| 5 4 3 2 | 18 3 1 1 | 74 48 | (-) 46590 | -0.003514 |
| 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | -0.004348 |
| 7 1 1 3 | 16 3 3 1 | 48 56 | (-) 47476 | 0.003927 |
| 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | -0.005713 |
| 7 1 1 3 | 1 4 3 1 | 33 57 | (+) 47575 | 0.003517 |
| 7 1 1 3 | 14 4 3 1 | 46 57 | (-) 47588 | 0.004237 |
| 7 1 1 3 | 10 6 3 1 | 42 59 | (-) 47812 | 0.003422 |
| 5 1 3 3 | 27 11 1 1 | 83 64 | (-) 48423 | 0.007002 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | 0.013840 |
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.003921 |
| 3 1 5 3 | 13 4 1 1 | 97 57 | (+) 47639 | -0.004416 |
| 3 1 5 3 | 13 4 1 1 | 97 57 | (-) 47639 | 0.006610 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.003467 |
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | 0.011081 |
| 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | -0.003543 |
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | -0.003663 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | 0.005396 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | 0.005750 |
| 7 4 2 1 | 11 8 1 3 | 35 24 | (-) 55617 | -0.003518 |
| 4 4 5 1 | 8 8 1 3 | 64 24 | (-) 55646 | 0.007571 |
| 4 4 5 1 | 4 8 2 3 | 68 24 | (-) 55650 | 0.005724 |
| 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | 0.005045 |
| 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | 0.006308 |
| 8 3 1 2 | 8 1 2 1 | 16 25 | (-) 55670 | -0.004192 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.005396 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | -0.005750 |
| 8 2 1 3 | 3 1 1 1 | 3 40 | (-) 56737 | 0.003518 |
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | -0.005115 |
| 8 2 1 3 | 1 1 3 1 | 17 40 | (-) 56751 | -0.007571 |
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.004093 |
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | 0.003723 |
| 8 2 1 3 | 5 1 3 1 | 21 40 | (-) 56755 | -0.005724 |
| 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | -0.005045 |
| 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | -0.006308 |
| 6 2 3 3 | 16 1 1 1 | 56 40 | (-) 56790 | 0.004192 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.199297
Printed all double excitations greater than 0.003351
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.084522
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.084863 2.309244
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.084863
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.084861 2.309190
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -109.237250179344414
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.3092 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3366 %
Double Excitation Contribution (+/-): 0.1641 % / 0.4993 %
||T1||/||T2|| : 12.2372
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 85 | | 0.692045 |
| 7 3 | 1 1 | 101 | | 0.692045 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | 0.003868 |
| 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | -0.006122 |
| 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | -0.005944 |
| 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | 0.005114 |
| 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | -0.004168 |
| 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | -0.004168 |
| 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | -0.006122 |
| 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | -0.005944 |
| 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | 0.005114 |
| 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | 0.003868 |
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.004584 |
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.008279 |
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.004217 |
| 5 2 1 2 | 3 3 3 1 | 59 84 | (-) 14169 | 0.004587 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.003969 |
| 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | -0.003884 |
| 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | -0.003535 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.010467 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | 0.003595 |
| 5 3 1 3 | 11 4 1 1 | 11 100 | (-) 16841 | 0.004587 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.003969 |
| 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | -0.003884 |
| 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | -0.003535 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | 0.003595 |
| 7 3 3 3 | 16 5 1 1 | 116 101 | (+) 17116 | -0.003480 |
| 7 3 3 3 | 13 6 1 1 | 113 102 | (+) 17283 | 0.003586 |
| 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | -0.003599 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | -0.004028 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | -0.008279 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.007581 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.004455 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.004217 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.010467 |
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.004584 |
| 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | 0.006942 |
| 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | -0.005219 |
| 6 2 1 1 | 2 2 1 2 | 2 17 | (-) 30216 | -0.004052 |
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.011104 |
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.004893 |
| 6 2 1 1 | 5 2 2 2 | 21 17 | (-) 30235 | -0.004236 |
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.006430 |
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.011104 |
| 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | 0.006430 |
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.005152 |
| 6 2 1 1 | 13 5 2 3 | 29 35 | (-) 32295 | -0.003302 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.004572 |
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.003437 |
| 5 2 2 1 | 19 2 1 3 | 67 32 | (+) 31991 | -0.003434 |
| 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | -0.003560 |
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.006615 |
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.004133 |
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.003993 |
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.005152 |
| 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | 0.003735 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.013813 |
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.004015 |
| 6 1 1 2 | 15 4 3 1 | 47 49 | (+) 33909 | 0.004252 |
| 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | 0.006116 |
| 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | 0.004573 |
| 5 1 2 2 | 1 4 1 1 | 49 49 | (+) 33911 | -0.004275 |
| 2 1 5 2 | 14 4 2 1 | 113 49 | (+) 33975 | 0.003548 |
| 2 1 5 2 | 14 4 2 1 | 113 49 | (-) 33975 | -0.006442 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | -0.003418 |
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.011257 |
| 2 1 5 2 | 15 11 1 1 | 99 56 | (-) 34759 | 0.007099 |
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006906 |
| 6 4 1 3 | 16 4 1 1 | 16 76 | (+) 36956 | -0.003467 |
| 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | 0.003884 |
| 6 4 1 3 | 14 5 1 1 | 14 77 | (+) 37068 | 0.003818 |
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.011257 |
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | -0.007099 |
| 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | 0.003726 |
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.003693 |
| 7 3 1 1 | 2 2 1 2 | 2 17 | (-) 42984 | -0.004052 |
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.011104 |
| 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | 0.006430 |
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.011104 |
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | 0.004893 |
| 7 3 1 1 | 13 2 2 2 | 29 17 | (-) 43011 | -0.004236 |
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | 0.006430 |
| 7 3 1 1 | 13 5 2 3 | 29 35 | (-) 45063 | -0.003302 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.004572 |
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.003437 |
| 5 3 3 1 | 11 2 1 3 | 67 32 | (+) 44759 | -0.003434 |
| 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | -0.003560 |
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | -0.006615 |
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.005152 |
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.004133 |
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | 0.003993 |
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.005152 |
| 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | 0.003735 |
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.011257 |
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | -0.007099 |
| 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | 0.004573 |
| 7 1 1 3 | 15 4 2 1 | 31 57 | (+) 47573 | 0.004252 |
| 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | 0.006116 |
| 7 1 1 3 | 1 4 3 1 | 33 57 | (+) 47575 | -0.004275 |
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006906 |
| 7 1 1 3 | 12 6 3 1 | 44 59 | (+) 47814 | -0.003467 |
| 7 1 1 3 | 16 11 2 1 | 32 64 | (+) 48372 | 0.003884 |
| 7 1 1 3 | 2 11 3 1 | 34 64 | (+) 48374 | -0.003818 |
| 5 1 3 3 | 27 11 1 1 | 83 64 | (-) 48423 | -0.007099 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.013813 |
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.004015 |
| 3 1 5 3 | 13 4 1 1 | 97 57 | (+) 47639 | 0.003548 |
| 3 1 5 3 | 13 4 1 1 | 97 57 | (-) 47639 | -0.006442 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | -0.003418 |
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.011257 |
| 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | 0.003726 |
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.003693 |
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.004028 |
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.007581 |
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.004455 |
| 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | -0.006942 |
| 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | 0.005219 |
| 8 2 1 3 | 5 3 2 1 | 13 42 | (+) 56891 | 0.003480 |
| 8 2 1 3 | 3 4 2 1 | 11 43 | (+) 56961 | -0.003586 |
| 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | 0.003599 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.199336
Printed all double excitations greater than 0.003258
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54236
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.627607
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1960032562 5.3335199104
2 0.4166581894 11.3378460772
3 0.5707283920 15.5303095533
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.126108100064215
@@ 6 2 -108.905453166799589
@@ 6 3 -108.751382964281945
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3335 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6731 %
Double Excitation Contribution : 6.3269 %
||T1||/||T2|| : 3.8478
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 33 | | 0.958315 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.051433 |
| 5 2 1 1 | 21 9 1 3 | 21 39 | 6481 | 0.065984 |
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.079266 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.133530 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.056809 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.193570
Printed all double excitations greater than 0.050307
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.3378 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8441 %
Double Excitation Contribution : 5.1559 %
||T1||/||T2|| : 4.2890
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 49 | | 0.862735 |
| 5 2 | 2 1 | 50 | | 0.409492 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.095434 |
| 6 3 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.049366 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.194776
Printed all double excitations greater than 0.045413
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5303 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 33.8863 %
Double Excitation Contribution : 66.1137 %
||T1||/||T2|| : 0.7159
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 | | -0.539508 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | -0.228639 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | -0.597441 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | -0.418479 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9356
Printed all single excitations greater than 0.116424
Printed all double excitations greater than 0.162621
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= 0.570728
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.197245 5.367296
2 0.418311 11.382829
3 0.573530 15.606547
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= 0.573530
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.197187 5.365743
2 0.418233 11.380711
3 0.573397 15.602931
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= 0.573397
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.197190 5.365815
2 0.418237 11.380808
3 0.573404 15.603119
Converged root to diff. -0.000007 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -108.748707265048736
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3658 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6716 %
Double Excitation Contribution : 6.3284 %
||T1||/||T2|| : 3.8473
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 33 | | 0.958240 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.051236 |
| 5 2 1 1 | 21 9 1 3 | 21 39 | 6481 | 0.065817 |
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.079451 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.133786 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.056798 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.193568
Printed all double excitations greater than 0.050313
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.3808 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8764 %
Double Excitation Contribution : 5.1236 %
||T1||/||T2|| : 4.3032
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 49 | | 0.862229 |
| 5 2 | 2 1 | 50 | | 0.410700 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.094419 |
| 6 3 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.049302 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.194809
Printed all double excitations greater than 0.045271
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.6031 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 34.3610 %
Double Excitation Contribution : 65.6390 %
||T1||/||T2|| : 0.7235
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 | | -0.543617 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | -0.226226 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | -0.594624 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | -0.417928 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9354
Printed all single excitations greater than 0.117236
Printed all double excitations greater than 0.162036
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= 0.418237
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.200113 5.445354
2 0.422147 11.487199
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= 0.422147
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.200050 5.443635
2 0.422058 11.484785
Converged root to diff. 0.000089 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -108.900053260915797
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4436 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6785 %
Double Excitation Contribution : 6.3215 %
||T1||/||T2|| : 3.8495
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 33 | | 0.958121 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.050750 |
| 5 2 1 1 | 21 9 1 3 | 21 39 | 6481 | 0.065388 |
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.079735 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.134214 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.056721 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.193575
Printed all double excitations greater than 0.050285
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4848 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9529 %
Double Excitation Contribution : 5.0471 %
||T1||/||T2|| : 4.3374
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 49 | | 0.861036 |
| 5 2 | 2 1 | 50 | | 0.413555 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.092018 |
| 6 3 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.049095 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.194888
Printed all double excitations greater than 0.044932
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.200050
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.203383 5.534326
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.203383
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.203341 5.533187
Converged root to diff. 0.000042 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -109.118770485663887
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5332 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7067 %
Double Excitation Contribution : 6.2933 %
||T1||/||T2|| : 3.8587
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 33 | | 0.958093 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 21 9 1 3 | 21 39 | 6481 | 0.064845 |
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.079792 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.134353 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.056553 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.193604
Printed all double excitations greater than 0.050173
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108358
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.621486
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1556073474 4.2342913172
2 0.3770645133 10.2604473432
3 0.5530364924 15.0488884765
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.166504008802690
@@ 6 2 -108.945046842951513
@@ 6 3 -108.769074863859231
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2343 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5818 %
Double Excitation Contribution (+/-): 0.2461 % / 1.1720 %
||T1||/||T2|| : 8.3375
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 33 | | 0.980436 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 21 9 1 3 | 21 39 | (-) 6481 | 0.026750 |
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.048394 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.025618 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.198577
Printed all double excitations greater than 0.023817
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2604 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8514 %
Double Excitation Contribution (+/-): 0.1549 % / 0.9936 %
||T1||/||T2|| : 9.2771
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 49 | | 0.848531 |
| 5 2 | 2 1 | 50 | | 0.467973 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | -0.035591 |
| 6 3 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | -0.025669 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.198848
Printed all double excitations greater than 0.021434
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.0489 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.9739 %
Double Excitation Contribution (+/-): 12.8946 % / 70.1315 %
||T1||/||T2|| : 0.4522
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 100 | | 0.147522 |
| 5 2 | 2 1 | 50 | | -0.082674 |
| 6 1 | 1 2 | 17 | | 0.353302 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | -0.545311 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | -0.336809 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | (-) 50635 | -0.569752 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9428
Printed all single excitations greater than 0.082399
Printed all double excitations greater than 0.182237
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= 0.553036
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.157016 4.272628
2 0.378758 10.306528
3 0.556785 15.150889
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= 0.556785
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.156948 4.270784
2 0.378677 10.304316
3 0.556592 15.145639
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= 0.556592
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.156952 4.270879
2 0.378681 10.304430
3 0.556602 15.145898
Converged root to diff. -0.000009 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -108.765509845788529
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2709 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5831 %
Double Excitation Contribution (+/-): 0.2448 % / 1.1721 %
||T1||/||T2|| : 8.3413
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 33 | | 0.980340 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 21 9 1 3 | 21 39 | (-) 6481 | 0.026707 |
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.048451 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.025973 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.198578
Printed all double excitations greater than 0.023807
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.3044 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8599 %
Double Excitation Contribution (+/-): 0.1542 % / 0.9859 %
||T1||/||T2|| : 9.3119
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 49 | | 0.847626 |
| 5 2 | 2 1 | 50 | | 0.469382 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | -0.035154 |
| 6 3 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | -0.025502 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.198857
Printed all double excitations greater than 0.021355
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1459 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.1464 %
Double Excitation Contribution (+/-): 12.4993 % / 69.3543 %
||T1||/||T2|| : 0.4708
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 100 | | 0.148965 |
| 5 2 | 2 1 | 50 | | -0.087883 |
| 6 1 | 1 2 | 17 | | 0.367275 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | -0.538105 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | -0.331489 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | (-) 50635 | -0.570283 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9431
Printed all single excitations greater than 0.085197
Printed all double excitations greater than 0.180946
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= 0.378681
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.160027 4.354543
2 0.382412 10.405967
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= 0.382412
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.159975 4.353134
2 0.382348 10.404224
Converged root to diff. 0.000064 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -108.939763165021901
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3531 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5880 %
Double Excitation Contribution (+/-): 0.2415 % / 1.1705 %
||T1||/||T2|| : 8.3560
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 33 | | 0.980140 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 21 9 1 3 | 21 39 | (-) 6481 | 0.026603 |
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.048511 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.026694 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.198583
Printed all double excitations greater than 0.023765
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.4042 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8784 %
Double Excitation Contribution (+/-): 0.1525 % / 0.9691 %
||T1||/||T2|| : 9.3892
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 49 | | 0.845626 |
| 5 2 | 2 1 | 50 | | 0.472472 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | -0.034197 |
| 6 3 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | -0.025103 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.198875
Printed all double excitations greater than 0.021181
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.159975
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.162982 4.434970
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.162982
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.162950 4.434105
Converged root to diff. 0.000032 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -109.159160999682413
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4341 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5968 %
Double Excitation Contribution (+/-): 0.2377 % / 1.1655 %
||T1||/||T2|| : 8.3824
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 33 | | 0.979968 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 21 9 1 3 | 21 39 | (-) 6481 | 0.026481 |
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.048441 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.027286 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.198592
Printed all double excitations greater than 0.023691
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54236
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.627607
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1960032562 5.3335199104
2 0.4166581894 11.3378460772
3 0.5707283920 15.5303095533
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.126108100064215
@@ 7 2 -108.905453166799603
@@ 7 3 -108.751382964281945
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3335 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6731 %
Double Excitation Contribution : 6.3269 %
||T1||/||T2|| : 3.8478
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 33 | | 0.958315 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.051433 |
| 5 3 1 1 | 21 9 1 3 | 21 39 | 6481 | 0.065984 |
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.133530 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.079266 |
| 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.056809 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.193570
Printed all double excitations greater than 0.050307
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.3378 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8441 %
Double Excitation Contribution : 5.1559 %
||T1||/||T2|| : 4.2890
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 57 | | 0.862735 |
| 5 3 | 2 1 | 58 | | 0.409492 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.095434 |
| 6 1 3 2 | 1 19 1 1 | 41 64 | 50635 | 0.049366 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.194776
Printed all double excitations greater than 0.045413
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5303 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 33.8863 %
Double Excitation Contribution : 66.1137 %
||T1||/||T2|| : 0.7159
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 | | -0.539508 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | -0.597441 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | -0.228639 |
| 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | -0.418479 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9356
Printed all single excitations greater than 0.116424
Printed all double excitations greater than 0.162621
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= 0.570728
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.197245 5.367296
2 0.418311 11.382829
3 0.573530 15.606547
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= 0.573530
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.197187 5.365743
2 0.418233 11.380711
3 0.573397 15.602931
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= 0.573397
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.197190 5.365815
2 0.418237 11.380808
3 0.573404 15.603119
Converged root to diff. -0.000007 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -108.748707265048751
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3658 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6716 %
Double Excitation Contribution : 6.3284 %
||T1||/||T2|| : 3.8473
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 33 | | 0.958240 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.051236 |
| 5 3 1 1 | 21 9 1 3 | 21 39 | 6481 | 0.065817 |
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.133786 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.079451 |
| 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.056798 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.193568
Printed all double excitations greater than 0.050313
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.3808 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8764 %
Double Excitation Contribution : 5.1236 %
||T1||/||T2|| : 4.3032
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 57 | | 0.862229 |
| 5 3 | 2 1 | 58 | | 0.410700 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.094419 |
| 6 1 3 2 | 1 19 1 1 | 41 64 | 50635 | 0.049302 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.194809
Printed all double excitations greater than 0.045271
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.6031 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 34.3610 %
Double Excitation Contribution : 65.6390 %
||T1||/||T2|| : 0.7235
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 | | -0.543617 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | -0.594624 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | -0.226226 |
| 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | -0.417928 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9354
Printed all single excitations greater than 0.117236
Printed all double excitations greater than 0.162036
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= 0.418237
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.200113 5.445354
2 0.422147 11.487199
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= 0.422147
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.200050 5.443635
2 0.422058 11.484785
Converged root to diff. 0.000089 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -108.900053260915797
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4436 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6785 %
Double Excitation Contribution : 6.3215 %
||T1||/||T2|| : 3.8495
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 33 | | 0.958121 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.050750 |
| 5 3 1 1 | 21 9 1 3 | 21 39 | 6481 | 0.065388 |
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.134214 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.079735 |
| 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.056721 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.193575
Printed all double excitations greater than 0.050285
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4848 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9529 %
Double Excitation Contribution : 5.0471 %
||T1||/||T2|| : 4.3374
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 57 | | 0.861036 |
| 5 3 | 2 1 | 58 | | 0.413555 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.092018 |
| 6 1 3 2 | 1 19 1 1 | 41 64 | 50635 | 0.049095 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.194888
Printed all double excitations greater than 0.044932
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.200050
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.203383 5.534326
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.203383
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.203341 5.533187
Converged root to diff. 0.000042 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -109.118770485663887
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5332 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7067 %
Double Excitation Contribution : 6.2933 %
||T1||/||T2|| : 3.8587
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 33 | | 0.958093 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 21 9 1 3 | 21 39 | 6481 | 0.064845 |
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.134353 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.079792 |
| 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.056553 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.193604
Printed all double excitations greater than 0.050173
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108358
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.621486
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1556073474 4.2342913172
2 0.3770645133 10.2604473432
3 0.5530364924 15.0488884765
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.166504008802690
@@ 7 2 -108.945046842951498
@@ 7 3 -108.769074863859231
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2343 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5818 %
Double Excitation Contribution (+/-): 0.2461 % / 1.1720 %
||T1||/||T2|| : 8.3375
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 33 | | 0.980436 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 21 9 1 3 | 21 39 | (-) 6481 | 0.026750 |
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.025618 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.048394 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.198577
Printed all double excitations greater than 0.023817
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2604 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8514 %
Double Excitation Contribution (+/-): 0.1549 % / 0.9936 %
||T1||/||T2|| : 9.2771
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 57 | | 0.848531 |
| 5 3 | 2 1 | 58 | | 0.467973 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | -0.035591 |
| 6 1 3 2 | 1 19 1 1 | 41 64 | (-) 50635 | -0.025669 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.198848
Printed all double excitations greater than 0.021434
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.0489 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.9739 %
Double Excitation Contribution (+/-): 12.8946 % / 70.1315 %
||T1||/||T2|| : 0.4522
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 100 | | 0.147522 |
| 5 3 | 2 1 | 58 | | -0.082674 |
| 7 1 | 1 2 | 17 | | 0.353302 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | -0.545311 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | 0.336809 |
| 6 2 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | -0.569752 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9428
Printed all single excitations greater than 0.082399
Printed all double excitations greater than 0.182237
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= 0.553036
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.157016 4.272628
2 0.378758 10.306528
3 0.556785 15.150889
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= 0.556785
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.156948 4.270784
2 0.378677 10.304316
3 0.556592 15.145639
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= 0.556592
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.156952 4.270879
2 0.378681 10.304430
3 0.556602 15.145898
Converged root to diff. -0.000009 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -108.765509845788529
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2709 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5831 %
Double Excitation Contribution (+/-): 0.2448 % / 1.1721 %
||T1||/||T2|| : 8.3413
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 33 | | 0.980340 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 21 9 1 3 | 21 39 | (-) 6481 | 0.026707 |
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.025973 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.048451 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.198578
Printed all double excitations greater than 0.023807
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.3044 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8599 %
Double Excitation Contribution (+/-): 0.1542 % / 0.9859 %
||T1||/||T2|| : 9.3119
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 57 | | 0.847626 |
| 5 3 | 2 1 | 58 | | 0.469382 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | -0.035154 |
| 6 1 3 2 | 1 19 1 1 | 41 64 | (-) 50635 | -0.025502 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.198857
Printed all double excitations greater than 0.021355
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1459 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.1464 %
Double Excitation Contribution (+/-): 12.4993 % / 69.3543 %
||T1||/||T2|| : 0.4708
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 100 | | 0.148965 |
| 5 3 | 2 1 | 58 | | -0.087883 |
| 7 1 | 1 2 | 17 | | 0.367275 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | -0.538105 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | 0.331489 |
| 6 2 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | -0.570283 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9431
Printed all single excitations greater than 0.085197
Printed all double excitations greater than 0.180946
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= 0.378681
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.160027 4.354543
2 0.382412 10.405967
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= 0.382412
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.159975 4.353134
2 0.382348 10.404224
Converged root to diff. 0.000064 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -108.939763165021901
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3531 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5880 %
Double Excitation Contribution (+/-): 0.2415 % / 1.1705 %
||T1||/||T2|| : 8.3560
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 33 | | 0.980140 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 21 9 1 3 | 21 39 | (-) 6481 | 0.026603 |
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.026694 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.048511 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.198583
Printed all double excitations greater than 0.023765
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.4042 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8784 %
Double Excitation Contribution (+/-): 0.1525 % / 0.9691 %
||T1||/||T2|| : 9.3892
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 57 | | 0.845626 |
| 5 3 | 2 1 | 58 | | 0.472472 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | -0.034197 |
| 6 1 3 2 | 1 19 1 1 | 41 64 | (-) 50635 | -0.025103 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.198875
Printed all double excitations greater than 0.021181
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.159975
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.162982 4.434970
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.162982
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.162950 4.434105
Converged root to diff. 0.000032 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -109.159160999682413
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4341 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5968 %
Double Excitation Contribution (+/-): 0.2377 % / 1.1655 %
||T1||/||T2|| : 8.3824
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 33 | | 0.979968 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 21 9 1 3 | 21 39 | (-) 6481 | 0.026481 |
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.027286 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.048441 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.198592
Printed all double excitations greater than 0.023691
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 49532
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.716705
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1561859936 4.2500370814
2 0.1767147712 4.8086535359
3 0.6808194876 18.5260406546
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.165925362597605
@@ 8 2 -109.145396585001166
@@ 8 3 -108.641291868650882
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2500 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3974 %
Double Excitation Contribution : 2.6026 %
||T1||/||T2|| : 6.1174
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | -0.692190 |
| 7 2 | 1 1 | 25 | | 0.692190 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 8 8 2 3 | 36 24 | 3946 | -0.006899 |
| 5 4 1 1 | 23 8 2 3 | 51 24 | 3961 | 0.006899 |
| 7 4 3 1 | 5 8 1 3 | 105 24 | 4015 | -0.009758 |
| 7 4 3 1 | 6 8 1 3 | 106 24 | 4016 | -0.009808 |
| 7 4 3 1 | 7 8 1 3 | 107 24 | 4017 | 0.008486 |
| 1 4 5 1 | 4 8 1 3 | 120 24 | 4030 | 0.009758 |
| 1 4 5 1 | 5 8 1 3 | 121 24 | 4031 | 0.009808 |
| 1 4 5 1 | 6 8 1 3 | 122 24 | 4032 | -0.008486 |
| 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | 0.011270 |
| 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | -0.007432 |
| 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | -0.009746 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | 0.007431 |
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | -0.011319 |
| 7 3 3 2 | 11 11 1 1 | 111 35 | 5891 | 0.006769 |
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | -0.021927 |
| 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | -0.011416 |
| 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | 0.011020 |
| 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | -0.011029 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | 0.017046 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | 0.017883 |
| 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | -0.012167 |
| 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | -0.011029 |
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | -0.012418 |
| 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | 0.008378 |
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | 0.011319 |
| 5 2 1 3 | 13 3 2 1 | 41 42 | 7011 | -0.006769 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | -0.017046 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | -0.017883 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | 0.012167 |
| 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | 0.011029 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | 0.021927 |
| 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | 0.011416 |
| 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | -0.011020 |
| 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | 0.011029 |
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | 0.012418 |
| 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | -0.008378 |
| 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | 0.009746 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | -0.007431 |
| 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | -0.011270 |
| 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | 0.007432 |
| 6 3 1 1 | 2 2 1 2 | 2 17 | 13726 | -0.008036 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | -0.021670 |
| 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | 0.012535 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | 0.021670 |
| 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | 0.012535 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | -0.007107 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | 0.007553 |
| 8 3 3 1 | 6 2 1 3 | 82 32 | 15516 | -0.006791 |
| 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | -0.012195 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | -0.009405 |
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | 0.009405 |
| 5 4 2 2 | 16 3 1 1 | 64 48 | 17322 | 0.007674 |
| 5 4 2 2 | 26 3 1 1 | 74 48 | 17332 | -0.007674 |
| 5 4 2 2 | 14 4 1 1 | 62 49 | 17434 | 0.008315 |
| 5 4 2 2 | 24 4 1 1 | 72 49 | 17444 | -0.008315 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | 0.022293 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | 0.022293 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | -0.014068 |
| 2 1 5 3 | 15 3 1 1 | 99 56 | 18269 | 0.014068 |
| 6 7 1 5 | 13 3 1 2 | 13 99 | 23085 | 0.006865 |
| 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | 0.007671 |
| 7 2 1 1 | 2 2 1 2 | 2 17 | 26494 | 0.008036 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | 0.021670 |
| 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | 0.012535 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | 0.021670 |
| 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | -0.012535 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | 0.009405 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.007107 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | -0.007553 |
| 5 2 3 1 | 26 2 1 3 | 82 32 | 28284 | 0.006791 |
| 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | 0.012195 |
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | 0.009405 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | -0.022293 |
| 7 1 1 2 | 16 12 3 1 | 48 57 | 31100 | -0.008315 |
| 8 1 2 2 | 2 11 1 1 | 50 56 | 30988 | -0.007674 |
| 5 1 3 2 | 19 11 1 1 | 75 56 | 31013 | -0.007674 |
| 5 1 3 2 | 17 12 1 1 | 73 57 | 31125 | -0.008315 |
| 5 1 3 2 | 27 19 1 1 | 83 64 | 31933 | 0.014068 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | 0.014068 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | 0.022293 |
| 7 6 1 5 | 13 3 1 2 | 13 99 | 35853 | -0.006865 |
| 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | -0.007671 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | 0.011319 |
| 8 1 1 1 | 4 3 2 3 | 12 57 | 41480 | 0.006769 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | -0.007433 |
| 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | 0.011029 |
| 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | 0.013417 |
| 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | -0.008848 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | 0.014941 |
| 8 1 1 1 | 2 9 3 3 | 18 63 | 41918 | 0.007072 |
| 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | -0.008849 |
| 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | -0.010076 |
| 6 1 3 1 | 5 4 1 3 | 45 58 | 41585 | -0.010952 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | 0.012418 |
| 6 1 3 1 | 12 4 1 3 | 52 58 | 41592 | 0.008378 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | -0.006979 |
| 6 1 3 1 | 15 5 1 3 | 55 59 | 41667 | -0.006955 |
| 6 1 3 1 | 7 8 1 3 | 47 62 | 41875 | -0.006455 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | -0.013900 |
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | -0.011029 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | -0.007714 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | 0.011319 |
| 8 2 1 2 | 4 13 3 1 | 20 94 | 44152 | 0.006769 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | 0.013900 |
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | 0.011029 |
| 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | 0.010076 |
| 6 2 3 2 | 13 14 1 1 | 53 95 | 44257 | 0.010952 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | 0.012418 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | 0.007433 |
| 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | -0.011029 |
| 4 2 5 2 | 4 14 1 1 | 60 95 | 44264 | 0.008378 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | 0.006979 |
| 4 2 5 2 | 7 15 1 1 | 63 96 | 44339 | 0.006955 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | -0.014941 |
| 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | 0.008849 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | 0.007714 |
| 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | -0.013417 |
| 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | 0.008848 |
| 7 3 2 3 | 16 3 1 1 | 40 99 | 44532 | 0.006455 |
| 7 3 2 3 | 2 4 1 1 | 26 100 | 44590 | -0.007072 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.197380
Printed all double excitations greater than 0.006453
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.8087 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9390 %
Double Excitation Contribution : 4.0610 %
||T1||/||T2|| : 4.8605
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | 0.688115 |
| 7 2 | 1 1 | 25 | | 0.688115 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.051581 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.065825 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.051581 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.065825 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.195897
Printed all double excitations greater than 0.040304
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.5260 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.1487 %
Double Excitation Contribution : 19.8513 %
||T1||/||T2|| : 2.0093
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 2 1 | 42 | | 0.625338 |
| 7 2 | 2 1 | 26 | | 0.625327 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.111063 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | 0.114581 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.114579 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | 0.111064 |
| 2 3 5 1 | 5 2 2 3 | 104 32 | 15538 | -0.100725 |
| 3 2 5 1 | 12 2 1 3 | 96 32 | 28298 | -0.100723 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.162742 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | 0.107587 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | 0.107589 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | 0.162743 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.179052
Printed all double excitations greater than 0.089110
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= 0.680819
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.158021 4.299964
2 0.178470 4.856413
3 0.681939 18.556511
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= 0.681939
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.157968 4.298536
2 0.178419 4.855029
3 0.681908 18.555654
Converged root to diff. 0.000031 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -108.640203583406361
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2985 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3802 %
Double Excitation Contribution : 2.6198 %
||T1||/||T2|| : 6.0968
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | -0.692061 |
| 7 2 | 1 1 | 25 | | 0.692061 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 8 8 2 3 | 36 24 | 3946 | -0.006931 |
| 5 4 1 1 | 23 8 2 3 | 51 24 | 3961 | 0.006931 |
| 7 4 3 1 | 5 8 1 3 | 105 24 | 4015 | -0.009802 |
| 7 4 3 1 | 6 8 1 3 | 106 24 | 4016 | -0.009841 |
| 7 4 3 1 | 7 8 1 3 | 107 24 | 4017 | 0.008525 |
| 1 4 5 1 | 4 8 1 3 | 120 24 | 4030 | 0.009802 |
| 1 4 5 1 | 5 8 1 3 | 121 24 | 4031 | 0.009841 |
| 1 4 5 1 | 6 8 1 3 | 122 24 | 4032 | -0.008525 |
| 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | 0.011320 |
| 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | -0.007453 |
| 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | -0.009780 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | 0.007448 |
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | -0.011320 |
| 7 3 3 2 | 11 11 1 1 | 111 35 | 5891 | 0.006769 |
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | -0.022318 |
| 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | -0.011720 |
| 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | 0.011243 |
| 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | -0.011017 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | 0.017361 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | 0.018150 |
| 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | -0.012364 |
| 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | -0.011017 |
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | -0.012418 |
| 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | 0.008378 |
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | 0.011320 |
| 5 2 1 3 | 13 3 2 1 | 41 42 | 7011 | -0.006769 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | -0.017361 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | -0.018150 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | 0.012364 |
| 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | 0.011017 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | 0.022318 |
| 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | 0.011720 |
| 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | -0.011243 |
| 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | 0.011017 |
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | 0.012418 |
| 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | -0.008378 |
| 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | 0.009780 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | -0.007448 |
| 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | -0.011320 |
| 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | 0.007453 |
| 6 3 1 1 | 2 2 1 2 | 2 17 | 13726 | -0.008040 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | -0.021669 |
| 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | 0.012538 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | 0.021669 |
| 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | 0.012538 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | -0.007107 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | 0.007528 |
| 8 3 3 1 | 6 2 1 3 | 82 32 | 15516 | -0.006800 |
| 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | -0.012200 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | -0.009409 |
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | 0.009409 |
| 5 4 2 2 | 16 3 1 1 | 64 48 | 17322 | 0.007696 |
| 5 4 2 2 | 26 3 1 1 | 74 48 | 17332 | -0.007696 |
| 5 4 2 2 | 14 4 1 1 | 62 49 | 17434 | 0.008342 |
| 5 4 2 2 | 24 4 1 1 | 72 49 | 17444 | -0.008342 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | 0.022293 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | 0.022293 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | -0.014072 |
| 2 1 5 3 | 15 3 1 1 | 99 56 | 18269 | 0.014072 |
| 6 7 1 5 | 13 3 1 2 | 13 99 | 23085 | 0.006874 |
| 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | 0.007673 |
| 7 2 1 1 | 2 2 1 2 | 2 17 | 26494 | 0.008040 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | 0.021669 |
| 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | 0.012538 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | 0.021669 |
| 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | -0.012538 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | 0.009409 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.007107 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | -0.007528 |
| 5 2 3 1 | 26 2 1 3 | 82 32 | 28284 | 0.006800 |
| 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | 0.012200 |
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | 0.009409 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | -0.022293 |
| 7 1 1 2 | 16 12 3 1 | 48 57 | 31100 | -0.008342 |
| 8 1 2 2 | 2 11 1 1 | 50 56 | 30988 | -0.007696 |
| 5 1 3 2 | 19 11 1 1 | 75 56 | 31013 | -0.007696 |
| 5 1 3 2 | 17 12 1 1 | 73 57 | 31125 | -0.008342 |
| 5 1 3 2 | 27 19 1 1 | 83 64 | 31933 | 0.014072 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | 0.014072 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | 0.022293 |
| 7 6 1 5 | 13 3 1 2 | 13 99 | 35853 | -0.006874 |
| 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | -0.007673 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | 0.011320 |
| 8 1 1 1 | 4 3 2 3 | 12 57 | 41480 | 0.006769 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | -0.007751 |
| 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | 0.011017 |
| 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | 0.013419 |
| 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | -0.008843 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | 0.014959 |
| 8 1 1 1 | 2 9 3 3 | 18 63 | 41918 | 0.007077 |
| 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | -0.008848 |
| 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | -0.009908 |
| 6 1 3 1 | 5 4 1 3 | 45 58 | 41585 | -0.010808 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | 0.012418 |
| 6 1 3 1 | 12 4 1 3 | 52 58 | 41592 | 0.008378 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | -0.006959 |
| 6 1 3 1 | 15 5 1 3 | 55 59 | 41667 | -0.006938 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | -0.014181 |
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | -0.011017 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | -0.007708 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | 0.011320 |
| 8 2 1 2 | 4 13 3 1 | 20 94 | 44152 | 0.006769 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | 0.014181 |
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | 0.011017 |
| 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | 0.009908 |
| 6 2 3 2 | 13 14 1 1 | 53 95 | 44257 | 0.010808 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | 0.012418 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | 0.007751 |
| 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | -0.011017 |
| 4 2 5 2 | 4 14 1 1 | 60 95 | 44264 | 0.008378 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | 0.006959 |
| 4 2 5 2 | 7 15 1 1 | 63 96 | 44339 | 0.006938 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | -0.014959 |
| 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | 0.008848 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | 0.007708 |
| 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | -0.013419 |
| 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | 0.008843 |
| 7 3 2 3 | 2 4 1 1 | 26 100 | 44590 | -0.007077 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.197363
Printed all double excitations greater than 0.006474
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.8550 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9232 %
Double Excitation Contribution : 4.0768 %
||T1||/||T2|| : 4.8507
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | 0.687996 |
| 7 2 | 1 1 | 25 | | 0.687995 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.051410 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.065676 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.051410 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.065676 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.195881
Printed all double excitations greater than 0.040382
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.5557 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.3349 %
Double Excitation Contribution : 19.6651 %
||T1||/||T2|| : 2.0212
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 2 1 | 42 | | 0.626000 |
| 7 2 | 2 1 | 26 | | 0.625993 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.110888 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | 0.114276 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.114276 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | 0.110889 |
| 2 3 5 1 | 5 2 2 3 | 104 32 | 15538 | -0.099389 |
| 3 2 5 1 | 12 2 1 3 | 96 32 | 28298 | -0.099388 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.161962 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | 0.107003 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | 0.107004 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | 0.161964 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.179259
Printed all double excitations greater than 0.088691
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= 0.178419
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.175064 4.763727
2 0.195076 5.308278
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= 0.195076
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.174666 4.752900
2 0.194682 5.297579
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= 0.194682
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.174675 4.753146
2 0.194691 5.297822
Converged root to diff. -0.000009 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -109.127419971123132
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7531 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2232 %
Double Excitation Contribution : 2.7768 %
||T1||/||T2|| : 5.9172
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | -0.690861 |
| 7 2 | 1 1 | 25 | | 0.690861 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 8 8 2 3 | 36 24 | 3946 | -0.007212 |
| 5 4 1 1 | 23 8 2 3 | 51 24 | 3961 | 0.007212 |
| 7 4 3 1 | 5 8 1 3 | 105 24 | 4015 | -0.010208 |
| 7 4 3 1 | 6 8 1 3 | 106 24 | 4016 | -0.010170 |
| 7 4 3 1 | 7 8 1 3 | 107 24 | 4017 | 0.008871 |
| 1 4 5 1 | 4 8 1 3 | 120 24 | 4030 | 0.010208 |
| 1 4 5 1 | 5 8 1 3 | 121 24 | 4031 | 0.010170 |
| 1 4 5 1 | 6 8 1 3 | 122 24 | 4032 | -0.008871 |
| 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | 0.011780 |
| 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | -0.007636 |
| 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | -0.010044 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | 0.007587 |
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | -0.011303 |
| 7 3 3 2 | 11 11 1 1 | 111 35 | 5891 | 0.006765 |
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | -0.025715 |
| 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | -0.014200 |
| 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | 0.013133 |
| 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | -0.010912 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | 0.019971 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | 0.020308 |
| 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | -0.014011 |
| 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | 0.006770 |
| 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | -0.010912 |
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | -0.012389 |
| 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | 0.008362 |
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | 0.011303 |
| 5 2 1 3 | 13 3 2 1 | 41 42 | 7011 | -0.006765 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | -0.019971 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | -0.020308 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | 0.014011 |
| 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | -0.006770 |
| 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | 0.010912 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | 0.025715 |
| 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | 0.014200 |
| 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | -0.013133 |
| 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | 0.010912 |
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | 0.012389 |
| 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | -0.008362 |
| 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | 0.010044 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | -0.007587 |
| 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | -0.011780 |
| 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | 0.007636 |
| 6 3 1 1 | 2 2 1 2 | 2 17 | 13726 | -0.008067 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | -0.021616 |
| 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | 0.012553 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | 0.021616 |
| 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | 0.012553 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | -0.007066 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | 0.007278 |
| 8 3 3 1 | 6 2 1 3 | 82 32 | 15516 | -0.006852 |
| 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | -0.012227 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | -0.009397 |
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | 0.009397 |
| 5 4 2 2 | 16 3 1 1 | 64 48 | 17322 | 0.007848 |
| 5 4 2 2 | 26 3 1 1 | 74 48 | 17332 | -0.007848 |
| 5 4 2 2 | 14 4 1 1 | 62 49 | 17434 | 0.008538 |
| 5 4 2 2 | 24 4 1 1 | 72 49 | 17444 | -0.008538 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | 0.022233 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | 0.022233 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | -0.014085 |
| 2 1 5 3 | 15 3 1 1 | 99 56 | 18269 | 0.014085 |
| 6 7 1 5 | 13 3 1 2 | 13 99 | 23085 | 0.006907 |
| 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | 0.007687 |
| 7 2 1 1 | 2 2 1 2 | 2 17 | 26494 | 0.008067 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | 0.021616 |
| 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | 0.012553 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | 0.021616 |
| 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | -0.012553 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | 0.009397 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.007066 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | -0.007278 |
| 5 2 3 1 | 26 2 1 3 | 82 32 | 28284 | 0.006852 |
| 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | 0.012227 |
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | 0.009397 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | -0.022233 |
| 7 1 1 2 | 16 12 3 1 | 48 57 | 31100 | -0.008538 |
| 8 1 2 2 | 2 11 1 1 | 50 56 | 30988 | -0.007848 |
| 5 1 3 2 | 19 11 1 1 | 75 56 | 31013 | -0.007848 |
| 5 1 3 2 | 17 12 1 1 | 73 57 | 31125 | -0.008538 |
| 5 1 3 2 | 27 19 1 1 | 83 64 | 31933 | 0.014085 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | 0.014085 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | 0.022233 |
| 7 6 1 5 | 13 3 1 2 | 13 99 | 35853 | -0.006907 |
| 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | -0.007687 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | 0.011303 |
| 8 1 1 1 | 4 3 2 3 | 12 57 | 41480 | 0.006765 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | -0.009785 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | -0.010369 |
| 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | 0.010912 |
| 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | 0.013340 |
| 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | -0.008770 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | 0.015076 |
| 8 1 1 1 | 2 9 3 3 | 18 63 | 41918 | 0.007105 |
| 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | -0.008819 |
| 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | -0.008350 |
| 6 1 3 1 | 5 4 1 3 | 45 58 | 41585 | -0.009454 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | 0.012389 |
| 6 1 3 1 | 12 4 1 3 | 52 58 | 41592 | 0.008362 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | -0.006765 |
| 6 1 3 1 | 15 5 1 3 | 55 59 | 41667 | -0.006756 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | -0.016477 |
| 4 1 5 1 | 4 3 1 3 | 60 57 | 41528 | 0.006845 |
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | -0.010912 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | -0.007635 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | 0.011303 |
| 8 2 1 2 | 4 13 3 1 | 20 94 | 44152 | 0.006765 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | 0.016477 |
| 8 2 1 2 | 3 14 2 1 | 11 95 | 44215 | -0.006845 |
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | 0.010912 |
| 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | 0.008350 |
| 6 2 3 2 | 13 14 1 1 | 53 95 | 44257 | 0.009454 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | 0.012389 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | 0.009785 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | 0.010369 |
| 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | -0.010912 |
| 4 2 5 2 | 4 14 1 1 | 60 95 | 44264 | 0.008362 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | 0.006765 |
| 4 2 5 2 | 7 15 1 1 | 63 96 | 44339 | 0.006756 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | -0.015076 |
| 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | 0.008819 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | 0.007635 |
| 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | -0.013340 |
| 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | 0.008770 |
| 7 3 2 3 | 2 4 1 1 | 26 100 | 44590 | -0.007105 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.197204
Printed all double excitations greater than 0.006665
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.2978 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7889 %
Double Excitation Contribution : 4.2111 %
||T1||/||T2|| : 4.7694
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | 0.686883 |
| 7 2 | 1 1 | 25 | | 0.686883 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.049522 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.064029 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.049522 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.064029 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.195744
Printed all double excitations greater than 0.041042
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.174675
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.175152 4.766130
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.175152
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.175141 4.765839
Converged root to diff. 0.000011 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -109.146970006828440
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7658 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2191 %
Double Excitation Contribution : 2.7809 %
||T1||/||T2|| : 5.9126
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | -0.690828 |
| 7 2 | 1 1 | 25 | | 0.690828 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 8 8 2 3 | 36 24 | 3946 | -0.007221 |
| 5 4 1 1 | 23 8 2 3 | 51 24 | 3961 | 0.007221 |
| 7 4 3 1 | 5 8 1 3 | 105 24 | 4015 | -0.010220 |
| 7 4 3 1 | 6 8 1 3 | 106 24 | 4016 | -0.010179 |
| 7 4 3 1 | 7 8 1 3 | 107 24 | 4017 | 0.008881 |
| 1 4 5 1 | 4 8 1 3 | 120 24 | 4030 | 0.010220 |
| 1 4 5 1 | 5 8 1 3 | 121 24 | 4031 | 0.010179 |
| 1 4 5 1 | 6 8 1 3 | 122 24 | 4032 | -0.008881 |
| 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | 0.011787 |
| 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | -0.007640 |
| 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | -0.010047 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | 0.007589 |
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | -0.011301 |
| 7 3 3 2 | 11 11 1 1 | 111 35 | 5891 | 0.006765 |
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | -0.025795 |
| 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | -0.014267 |
| 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | 0.013185 |
| 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | -0.010909 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | 0.020034 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | 0.020365 |
| 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | -0.014055 |
| 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | 0.006787 |
| 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | -0.010909 |
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | -0.012387 |
| 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | 0.008361 |
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | 0.011301 |
| 5 2 1 3 | 13 3 2 1 | 41 42 | 7011 | -0.006765 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | -0.020034 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | -0.020365 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | 0.014055 |
| 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | -0.006787 |
| 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | 0.010909 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | 0.025795 |
| 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | 0.014267 |
| 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | -0.013185 |
| 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | 0.010909 |
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | 0.012387 |
| 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | -0.008361 |
| 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | 0.010047 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | -0.007589 |
| 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | -0.011787 |
| 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | 0.007640 |
| 6 3 1 1 | 2 2 1 2 | 2 17 | 13726 | -0.008068 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | -0.021612 |
| 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | 0.012553 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | 0.021612 |
| 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | 0.012553 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | -0.007064 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | 0.007273 |
| 8 3 3 1 | 6 2 1 3 | 82 32 | 15516 | -0.006854 |
| 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | -0.012227 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | -0.009396 |
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | 0.009396 |
| 5 4 2 2 | 16 3 1 1 | 64 48 | 17322 | 0.007850 |
| 5 4 2 2 | 26 3 1 1 | 74 48 | 17332 | -0.007850 |
| 5 4 2 2 | 14 4 1 1 | 62 49 | 17434 | 0.008542 |
| 5 4 2 2 | 24 4 1 1 | 72 49 | 17444 | -0.008542 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | 0.022230 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | 0.022230 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | -0.014085 |
| 2 1 5 3 | 15 3 1 1 | 99 56 | 18269 | 0.014085 |
| 6 7 1 5 | 13 3 1 2 | 13 99 | 23085 | 0.006910 |
| 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | 0.007685 |
| 7 2 1 1 | 2 2 1 2 | 2 17 | 26494 | 0.008068 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | 0.021612 |
| 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | 0.012553 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | 0.021612 |
| 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | -0.012553 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | 0.009396 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.007064 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | -0.007273 |
| 5 2 3 1 | 26 2 1 3 | 82 32 | 28284 | 0.006854 |
| 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | 0.012227 |
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | 0.009396 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | -0.022230 |
| 7 1 1 2 | 16 12 3 1 | 48 57 | 31100 | -0.008542 |
| 8 1 2 2 | 2 11 1 1 | 50 56 | 30988 | -0.007850 |
| 5 1 3 2 | 19 11 1 1 | 75 56 | 31013 | -0.007850 |
| 5 1 3 2 | 17 12 1 1 | 73 57 | 31125 | -0.008542 |
| 5 1 3 2 | 27 19 1 1 | 83 64 | 31933 | 0.014085 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | 0.014085 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | 0.022230 |
| 7 6 1 5 | 13 3 1 2 | 13 99 | 35853 | -0.006910 |
| 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | -0.007685 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | 0.011301 |
| 8 1 1 1 | 4 3 2 3 | 12 57 | 41480 | 0.006765 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | -0.009883 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | -0.010442 |
| 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | 0.010909 |
| 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | 0.013334 |
| 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | -0.008767 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | 0.015074 |
| 8 1 1 1 | 2 9 3 3 | 18 63 | 41918 | 0.007105 |
| 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | -0.008818 |
| 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | -0.008310 |
| 6 1 3 1 | 5 4 1 3 | 45 58 | 41585 | -0.009416 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | 0.012387 |
| 6 1 3 1 | 12 4 1 3 | 52 58 | 41592 | 0.008361 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | -0.006761 |
| 6 1 3 1 | 15 5 1 3 | 55 59 | 41667 | -0.006751 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | -0.016541 |
| 4 1 5 1 | 4 3 1 3 | 60 57 | 41528 | 0.006902 |
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | -0.010909 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | -0.007633 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | 0.011301 |
| 8 2 1 2 | 4 13 3 1 | 20 94 | 44152 | 0.006765 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | 0.016541 |
| 8 2 1 2 | 3 14 2 1 | 11 95 | 44215 | -0.006902 |
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | 0.010909 |
| 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | 0.008310 |
| 6 2 3 2 | 13 14 1 1 | 53 95 | 44257 | 0.009416 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | 0.012387 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | 0.009883 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | 0.010442 |
| 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | -0.010909 |
| 4 2 5 2 | 4 14 1 1 | 60 95 | 44264 | 0.008361 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | 0.006761 |
| 4 2 5 2 | 7 15 1 1 | 63 96 | 44339 | 0.006751 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | -0.015074 |
| 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | 0.008818 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | 0.007633 |
| 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | -0.013334 |
| 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | 0.008767 |
| 7 3 2 3 | 2 4 1 1 | 26 100 | 44590 | -0.007105 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.197199
Printed all double excitations greater than 0.006670
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 98992
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.716521
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1215797473 3.3083532147
2 0.1507528273 4.1021931030
3 0.6237538244 16.9732049676
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.200531608992293
@@ 8 2 -109.171358528995668
@@ 8 3 -108.698357531868680
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3084 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3043 %
Double Excitation Contribution (+/-): 0.1140 % / 0.5816 %
||T1||/||T2|| : 11.9478
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | 0.696493 |
| 7 2 | 1 1 | 25 | | 0.696493 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 8 8 2 3 | 36 24 | (-) 3946 | -0.003880 |
| 5 4 1 1 | 23 8 2 3 | 51 24 | (-) 3961 | -0.003880 |
| 7 4 3 1 | 15 4 1 2 | 115 12 | (-) 1985 | 0.003373 |
| 7 4 3 1 | 5 8 1 3 | 105 24 | (-) 4015 | -0.005911 |
| 7 4 3 1 | 6 8 1 3 | 106 24 | (-) 4016 | -0.005488 |
| 7 4 3 1 | 7 8 1 3 | 107 24 | (-) 4017 | 0.004899 |
| 1 4 5 1 | 14 4 1 2 | 130 12 | (-) 2000 | 0.003373 |
| 1 4 5 1 | 4 8 1 3 | 120 24 | (-) 4030 | -0.005911 |
| 1 4 5 1 | 5 8 1 3 | 121 24 | (-) 4031 | -0.005488 |
| 1 4 5 1 | 6 8 1 3 | 122 24 | (-) 4032 | 0.004899 |
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.005729 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | -0.003943 |
| 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | -0.005130 |
| 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | -0.004972 |
| 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | 0.003706 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | -0.012373 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | -0.007388 |
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | 0.006661 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | -0.005853 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | -0.012373 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | -0.004377 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | -0.007388 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.004061 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | 0.006661 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | -0.005130 |
| 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | -0.004972 |
| 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | 0.003706 |
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.005729 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.003943 |
| 6 3 1 1 | 2 2 1 2 | 2 17 | (-) 13726 | -0.004054 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.011265 |
| 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | 0.006442 |
| 6 3 1 1 | 10 2 2 2 | 26 17 | (-) 13750 | 0.004894 |
| 6 3 1 1 | 13 2 2 2 | 29 17 | (-) 13753 | -0.004249 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.003853 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.003653 |
| 5 3 2 1 | 19 2 1 3 | 67 32 | (+) 15501 | -0.003599 |
| 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | -0.006206 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.004616 |
| 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.004359 |
| 2 3 5 1 | 6 2 2 3 | 105 32 | (-) 15539 | 0.003855 |
| 2 3 5 1 | 9 2 2 3 | 108 32 | (-) 15542 | 0.003630 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | 0.003896 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.014064 |
| 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | 0.003958 |
| 6 4 1 2 | 16 4 3 1 | 48 49 | (+) 17420 | 0.005627 |
| 5 4 2 2 | 2 3 1 1 | 50 48 | (+) 17308 | 0.004232 |
| 5 4 2 2 | 26 3 1 1 | 74 48 | (-) 17332 | 0.003889 |
| 5 4 2 2 | 1 4 1 1 | 49 49 | (+) 17421 | -0.003418 |
| 5 4 2 2 | 24 4 1 1 | 72 49 | (-) 17444 | 0.004190 |
| 5 4 2 2 | 10 6 1 1 | 58 51 | (-) 17658 | -0.003516 |
| 2 4 5 2 | 14 4 2 1 | 113 49 | (+) 17485 | 0.005271 |
| 2 4 5 2 | 14 4 2 1 | 113 49 | (-) 17485 | -0.006800 |
| 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | -0.003485 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.005095 |
| 6 1 1 3 | 2 23 2 1 | 18 76 | (-) 20468 | -0.003431 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.011204 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | -0.007021 |
| 6 7 1 5 | 13 3 1 2 | 13 99 | (-) 23085 | 0.003532 |
| 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | 0.003665 |
| 7 2 1 1 | 2 2 1 2 | 2 17 | (-) 26494 | -0.004054 |
| 7 2 1 1 | 2 2 2 2 | 18 17 | (-) 26510 | 0.004894 |
| 7 2 1 1 | 5 2 2 2 | 21 17 | (-) 26513 | -0.004249 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.011265 |
| 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | 0.006442 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.004616 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.003853 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.003653 |
| 5 2 3 1 | 11 2 1 3 | 67 32 | (+) 28269 | -0.003599 |
| 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | -0.006206 |
| 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.004359 |
| 3 2 5 1 | 13 2 1 3 | 97 32 | (-) 28299 | 0.003855 |
| 3 2 5 1 | 1 2 2 3 | 100 32 | (-) 28302 | 0.003630 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.011204 |
| 7 1 1 2 | 2 11 3 1 | 34 56 | (+) 30972 | 0.004232 |
| 7 1 1 2 | 16 12 2 1 | 32 57 | (+) 31084 | 0.005627 |
| 7 1 1 2 | 1 12 3 1 | 33 57 | (+) 31085 | -0.003418 |
| 7 1 1 2 | 16 12 3 1 | 48 57 | (-) 31100 | -0.004190 |
| 8 1 2 2 | 2 11 1 1 | 50 56 | (-) 30988 | -0.003889 |
| 5 1 3 2 | 10 3 1 1 | 66 48 | (-) 30092 | 0.003431 |
| 5 1 3 2 | 13 14 1 1 | 69 59 | (-) 31349 | 0.003516 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | -0.007021 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | 0.003896 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.014064 |
| 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | 0.003958 |
| 3 1 5 2 | 13 12 1 1 | 97 57 | (+) 31149 | 0.005271 |
| 3 1 5 2 | 13 12 1 1 | 97 57 | (-) 31149 | -0.006800 |
| 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | -0.003485 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.005095 |
| 7 6 1 5 | 13 3 1 2 | 13 99 | (-) 35853 | 0.003532 |
| 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | 0.003665 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.005436 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.005790 |
| 8 1 1 1 | 4 3 2 3 | 12 57 | (-) 41480 | -0.003523 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | 0.003456 |
| 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | -0.005750 |
| 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | -0.003943 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.007242 |
| 8 1 1 1 | 2 9 3 3 | 18 63 | (-) 41918 | -0.003626 |
| 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.004327 |
| 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | 0.003723 |
| 6 1 3 1 | 5 4 1 3 | 45 58 | (-) 41585 | 0.005061 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.006358 |
| 6 1 3 1 | 12 4 1 3 | 52 58 | (-) 41592 | -0.004204 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | 0.003554 |
| 6 1 3 1 | 15 5 1 3 | 55 59 | (-) 41667 | 0.003514 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | -0.005212 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | 0.004110 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | 0.003935 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.005436 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.005790 |
| 8 2 1 2 | 4 13 3 1 | 20 94 | (-) 44152 | 0.003523 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | -0.005212 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | 0.004110 |
| 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | 0.003723 |
| 6 2 3 2 | 13 14 1 1 | 53 95 | (-) 44257 | 0.005061 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.006358 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | 0.005853 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | 0.004377 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | 0.003456 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | -0.004061 |
| 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | -0.005750 |
| 4 2 5 2 | 4 14 1 1 | 60 95 | (-) 44264 | 0.004204 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | 0.003554 |
| 4 2 5 2 | 7 15 1 1 | 63 96 | (-) 44339 | 0.003514 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.007242 |
| 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | 0.004327 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.003935 |
| 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | -0.003943 |
| 7 3 2 3 | 2 4 1 1 | 26 100 | (-) 44590 | -0.003626 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.199303
Printed all double excitations greater than 0.003336
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.1022 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8089 %
Double Excitation Contribution (+/-): 0.1339 % / 1.0573 %
||T1||/||T2|| : 9.1079
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | 0.696669 |
| 7 2 | 1 1 | 25 | | -0.696669 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | -0.027035 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.033560 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | 0.027035 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | 0.033560 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.198805
Printed all double excitations greater than 0.021828
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.9732 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.6272 %
Double Excitation Contribution (+/-): 0.7722 % / 96.6006 %
||T1||/||T2|| : 0.1643
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 2 | 65 | | 0.049121 |
| 6 3 | 2 1 | 42 | | -0.045149 |
| 7 2 | 2 1 | 26 | | -0.045149 |
| 8 1 | 1 3 | 17 | | -0.128484 |
| 8 1 | 2 3 | 18 | | 0.047363 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | -0.673563 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.673563 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.032417
Printed all double excitations greater than 0.197355
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= 0.623754
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.124714 3.393652
2 0.154174 4.195282
3 0.628337 17.097922
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= 0.628337
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.124577 3.389917
2 0.154026 4.191271
3 0.628118 17.091963
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= 0.628118
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.124584 3.390094
2 0.154033 4.191463
3 0.628131 17.092322
Converged root to diff. -0.000013 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -108.693980046649671
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3901 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3024 %
Double Excitation Contribution (+/-): 0.1128 % / 0.5848 %
||T1||/||T2|| : 11.9309
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | 0.696331 |
| 7 2 | 1 1 | 25 | | 0.696331 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 8 8 2 3 | 36 24 | (-) 3946 | -0.003907 |
| 5 4 1 1 | 23 8 2 3 | 51 24 | (-) 3961 | -0.003907 |
| 7 4 3 1 | 15 4 1 2 | 115 12 | (-) 1985 | 0.003394 |
| 7 4 3 1 | 5 8 1 3 | 105 24 | (-) 4015 | -0.005952 |
| 7 4 3 1 | 6 8 1 3 | 106 24 | (-) 4016 | -0.005520 |
| 7 4 3 1 | 7 8 1 3 | 107 24 | (-) 4017 | 0.004931 |
| 1 4 5 1 | 14 4 1 2 | 130 12 | (-) 2000 | 0.003394 |
| 1 4 5 1 | 4 8 1 3 | 120 24 | (-) 4030 | -0.005952 |
| 1 4 5 1 | 5 8 1 3 | 121 24 | (-) 4031 | -0.005520 |
| 1 4 5 1 | 6 8 1 3 | 122 24 | (-) 4032 | 0.004931 |
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.005739 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | -0.003949 |
| 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | -0.005380 |
| 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | -0.005178 |
| 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | 0.003848 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | -0.012559 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | -0.007561 |
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | 0.006785 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | -0.005693 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | -0.012559 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | -0.004313 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | -0.007561 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.003991 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | 0.006785 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | -0.005380 |
| 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | -0.005178 |
| 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | 0.003848 |
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.005739 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.003949 |
| 6 3 1 1 | 2 2 1 2 | 2 17 | (-) 13726 | -0.004057 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.011246 |
| 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | 0.006442 |
| 6 3 1 1 | 10 2 2 2 | 26 17 | (-) 13750 | 0.004894 |
| 6 3 1 1 | 13 2 2 2 | 29 17 | (-) 13753 | -0.004251 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.003850 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.003629 |
| 5 3 2 1 | 19 2 1 3 | 67 32 | (+) 15501 | -0.003599 |
| 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | -0.006210 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.004606 |
| 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.004357 |
| 2 3 5 1 | 6 2 2 3 | 105 32 | (-) 15539 | 0.003844 |
| 2 3 5 1 | 9 2 2 3 | 108 32 | (-) 15542 | 0.003637 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | 0.003707 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.014027 |
| 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | 0.003953 |
| 6 4 1 2 | 16 4 3 1 | 48 49 | (+) 17420 | 0.005647 |
| 5 4 2 2 | 2 3 1 1 | 50 48 | (+) 17308 | 0.004261 |
| 5 4 2 2 | 26 3 1 1 | 74 48 | (-) 17332 | 0.003902 |
| 5 4 2 2 | 1 4 1 1 | 49 49 | (+) 17421 | -0.003442 |
| 5 4 2 2 | 24 4 1 1 | 72 49 | (-) 17444 | 0.004204 |
| 5 4 2 2 | 10 6 1 1 | 58 51 | (-) 17658 | -0.003517 |
| 2 4 5 2 | 14 4 2 1 | 113 49 | (+) 17485 | 0.005084 |
| 2 4 5 2 | 14 4 2 1 | 113 49 | (-) 17485 | -0.006765 |
| 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | -0.003484 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.005087 |
| 6 1 1 3 | 2 23 2 1 | 18 76 | (-) 20468 | -0.003430 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.011184 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | -0.007019 |
| 6 7 1 5 | 13 3 1 2 | 13 99 | (-) 23085 | 0.003536 |
| 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | 0.003666 |
| 7 2 1 1 | 2 2 1 2 | 2 17 | (-) 26494 | -0.004057 |
| 7 2 1 1 | 2 2 2 2 | 18 17 | (-) 26510 | 0.004894 |
| 7 2 1 1 | 5 2 2 2 | 21 17 | (-) 26513 | -0.004251 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.011246 |
| 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | 0.006442 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.004606 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.003850 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.003629 |
| 5 2 3 1 | 11 2 1 3 | 67 32 | (+) 28269 | -0.003599 |
| 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | -0.006210 |
| 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.004357 |
| 3 2 5 1 | 13 2 1 3 | 97 32 | (-) 28299 | 0.003844 |
| 3 2 5 1 | 1 2 2 3 | 100 32 | (-) 28302 | 0.003637 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.011184 |
| 7 1 1 2 | 2 11 3 1 | 34 56 | (+) 30972 | 0.004261 |
| 7 1 1 2 | 16 12 2 1 | 32 57 | (+) 31084 | 0.005647 |
| 7 1 1 2 | 1 12 3 1 | 33 57 | (+) 31085 | -0.003442 |
| 7 1 1 2 | 16 12 3 1 | 48 57 | (-) 31100 | -0.004204 |
| 8 1 2 2 | 2 11 1 1 | 50 56 | (-) 30988 | -0.003902 |
| 5 1 3 2 | 10 3 1 1 | 66 48 | (-) 30092 | 0.003430 |
| 5 1 3 2 | 13 14 1 1 | 69 59 | (-) 31349 | 0.003517 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | -0.007019 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | 0.003707 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.014027 |
| 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | 0.003953 |
| 3 1 5 2 | 13 12 1 1 | 97 57 | (+) 31149 | 0.005084 |
| 3 1 5 2 | 13 12 1 1 | 97 57 | (-) 31149 | -0.006765 |
| 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | -0.003484 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.005087 |
| 7 6 1 5 | 13 3 1 2 | 13 99 | (-) 35853 | 0.003536 |
| 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | 0.003666 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.005430 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.005785 |
| 8 1 1 1 | 4 3 2 3 | 12 57 | (-) 41480 | -0.003523 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.003354 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | 0.003660 |
| 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | -0.005744 |
| 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | -0.003933 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.007219 |
| 8 1 1 1 | 2 9 3 3 | 18 63 | (-) 41918 | -0.003628 |
| 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.004311 |
| 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | 0.003578 |
| 6 1 3 1 | 5 4 1 3 | 45 58 | (-) 41585 | 0.004935 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.006351 |
| 6 1 3 1 | 12 4 1 3 | 52 58 | (-) 41592 | -0.004202 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | 0.003532 |
| 6 1 3 1 | 15 5 1 3 | 55 59 | (-) 41667 | 0.003494 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | -0.004917 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | 0.004317 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | 0.003922 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.005430 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.005785 |
| 8 2 1 2 | 4 13 3 1 | 20 94 | (-) 44152 | 0.003523 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | -0.004917 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | 0.004317 |
| 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | 0.003578 |
| 6 2 3 2 | 13 14 1 1 | 53 95 | (-) 44257 | 0.004935 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.006351 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | 0.005693 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.003354 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | 0.004313 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | 0.003660 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | -0.003991 |
| 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | -0.005744 |
| 4 2 5 2 | 4 14 1 1 | 60 95 | (-) 44264 | 0.004202 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | 0.003532 |
| 4 2 5 2 | 7 15 1 1 | 63 96 | (-) 44339 | 0.003494 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.007219 |
| 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | 0.004311 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.003922 |
| 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | -0.003933 |
| 7 3 2 3 | 2 4 1 1 | 26 100 | (-) 44590 | -0.003628 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.199301
Printed all double excitations greater than 0.003341
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.1915 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8119 %
Double Excitation Contribution (+/-): 0.1328 % / 1.0553 %
||T1||/||T2|| : 9.1196
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | 0.696534 |
| 7 2 | 1 1 | 25 | | -0.696534 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | -0.026681 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.033318 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | 0.026681 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | 0.033318 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.198808
Printed all double excitations greater than 0.021800
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.0923 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.7204 %
Double Excitation Contribution (+/-): 0.7659 % / 96.5137 %
||T1||/||T2|| : 0.1672
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 2 | 65 | | 0.050258 |
| 6 3 | 2 1 | 42 | | -0.047252 |
| 7 2 | 2 1 | 26 | | -0.047252 |
| 8 1 | 1 3 | 17 | | -0.130030 |
| 8 1 | 2 3 | 18 | | 0.047551 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | -0.673052 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.673052 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.032988
Printed all double excitations greater than 0.197261
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= 0.154033
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.135160 3.677889
2 0.165850 4.513018
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= 0.165850
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.134968 3.672679
2 0.165630 4.507026
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= 0.165630
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.134972 3.672772
2 0.165634 4.507129
Converged root to diff. -0.000004 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -109.156477398547153
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6728 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2981 %
Double Excitation Contribution (+/-): 0.1088 % / 0.5930 %
||T1||/||T2|| : 11.8943
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | 0.695784 |
| 7 2 | 1 1 | 25 | | 0.695784 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 8 8 2 3 | 36 24 | (-) 3946 | -0.003981 |
| 5 4 1 1 | 23 8 2 3 | 51 24 | (-) 3961 | -0.003981 |
| 7 4 3 1 | 15 4 1 2 | 115 12 | (-) 1985 | 0.003473 |
| 7 4 3 1 | 5 8 1 3 | 105 24 | (-) 4015 | -0.006084 |
| 7 4 3 1 | 6 8 1 3 | 106 24 | (-) 4016 | -0.005623 |
| 7 4 3 1 | 7 8 1 3 | 107 24 | (-) 4017 | 0.005036 |
| 1 4 5 1 | 14 4 1 2 | 130 12 | (-) 2000 | 0.003473 |
| 1 4 5 1 | 4 8 1 3 | 120 24 | (-) 4030 | -0.006084 |
| 1 4 5 1 | 5 8 1 3 | 121 24 | (-) 4031 | -0.005623 |
| 1 4 5 1 | 6 8 1 3 | 122 24 | (-) 4032 | 0.005036 |
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.005752 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | -0.003957 |
| 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | -0.006126 |
| 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | -0.005778 |
| 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | 0.004266 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | -0.013073 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | -0.008045 |
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | 0.007143 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | -0.005139 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | -0.013073 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | -0.004103 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | -0.008045 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.003738 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | 0.007143 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | -0.006126 |
| 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | -0.005778 |
| 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | 0.004266 |
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.005752 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.003957 |
| 6 3 1 1 | 2 2 1 2 | 2 17 | (-) 13726 | -0.004064 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.011155 |
| 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | 0.006433 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | 0.003354 |
| 6 3 1 1 | 10 2 2 2 | 26 17 | (-) 13750 | 0.004885 |
| 6 3 1 1 | 13 2 2 2 | 29 17 | (-) 13753 | -0.004255 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.003828 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.003535 |
| 5 3 2 1 | 19 2 1 3 | 67 32 | (+) 15501 | -0.003591 |
| 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | -0.006210 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.004554 |
| 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.004331 |
| 2 3 5 1 | 6 2 2 3 | 105 32 | (-) 15539 | 0.003783 |
| 2 3 5 1 | 9 2 2 3 | 108 32 | (-) 15542 | 0.003652 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.013856 |
| 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | 0.003925 |
| 6 4 1 2 | 16 4 3 1 | 48 49 | (+) 17420 | 0.005710 |
| 5 4 2 2 | 2 3 1 1 | 50 48 | (+) 17308 | 0.004343 |
| 5 4 2 2 | 26 3 1 1 | 74 48 | (-) 17332 | 0.003928 |
| 5 4 2 2 | 1 4 1 1 | 49 49 | (+) 17421 | -0.003514 |
| 5 4 2 2 | 24 4 1 1 | 72 49 | (-) 17444 | 0.004238 |
| 5 4 2 2 | 10 6 1 1 | 58 51 | (-) 17658 | -0.003514 |
| 2 4 5 2 | 14 4 2 1 | 113 49 | (+) 17485 | 0.004447 |
| 2 4 5 2 | 14 4 2 1 | 113 49 | (-) 17485 | -0.006621 |
| 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | -0.003469 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.005048 |
| 6 1 1 3 | 2 23 2 1 | 18 76 | (-) 20468 | -0.003423 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.011088 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | -0.007004 |
| 6 7 1 5 | 13 3 1 2 | 13 99 | (-) 23085 | 0.003542 |
| 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | 0.003664 |
| 7 2 1 1 | 2 2 1 2 | 2 17 | (-) 26494 | -0.004064 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | -0.003354 |
| 7 2 1 1 | 2 2 2 2 | 18 17 | (-) 26510 | 0.004885 |
| 7 2 1 1 | 5 2 2 2 | 21 17 | (-) 26513 | -0.004255 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.011155 |
| 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | 0.006433 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.004554 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.003828 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.003535 |
| 5 2 3 1 | 11 2 1 3 | 67 32 | (+) 28269 | -0.003591 |
| 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | -0.006210 |
| 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.004331 |
| 3 2 5 1 | 13 2 1 3 | 97 32 | (-) 28299 | 0.003783 |
| 3 2 5 1 | 1 2 2 3 | 100 32 | (-) 28302 | 0.003652 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.011088 |
| 7 1 1 2 | 2 11 3 1 | 34 56 | (+) 30972 | 0.004343 |
| 7 1 1 2 | 16 12 2 1 | 32 57 | (+) 31084 | 0.005710 |
| 7 1 1 2 | 1 12 3 1 | 33 57 | (+) 31085 | -0.003514 |
| 7 1 1 2 | 16 12 3 1 | 48 57 | (-) 31100 | -0.004238 |
| 8 1 2 2 | 2 11 1 1 | 50 56 | (-) 30988 | -0.003928 |
| 5 1 3 2 | 10 3 1 1 | 66 48 | (-) 30092 | 0.003423 |
| 5 1 3 2 | 13 14 1 1 | 69 59 | (-) 31349 | 0.003514 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | -0.007004 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.013856 |
| 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | 0.003925 |
| 3 1 5 2 | 13 12 1 1 | 97 57 | (+) 31149 | 0.004447 |
| 3 1 5 2 | 13 12 1 1 | 97 57 | (-) 31149 | -0.006621 |
| 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | -0.003469 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.005048 |
| 7 6 1 5 | 13 3 1 2 | 13 99 | (-) 35853 | 0.003542 |
| 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | 0.003664 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.005398 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.005753 |
| 8 1 1 1 | 4 3 2 3 | 12 57 | (-) 41480 | -0.003519 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.004221 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | 0.004261 |
| 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | -0.005725 |
| 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | -0.003874 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.007114 |
| 8 1 1 1 | 2 9 3 3 | 18 63 | (-) 41918 | -0.003628 |
| 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.004244 |
| 6 1 3 1 | 5 4 1 3 | 45 58 | (-) 41585 | 0.004499 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.006311 |
| 6 1 3 1 | 12 4 1 3 | 52 58 | (-) 41592 | -0.004193 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | 0.003442 |
| 6 1 3 1 | 15 5 1 3 | 55 59 | (-) 41667 | 0.003415 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | -0.003996 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | 0.004923 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | 0.003869 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.005398 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.005753 |
| 8 2 1 2 | 4 13 3 1 | 20 94 | (-) 44152 | 0.003519 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | -0.003996 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | 0.004923 |
| 6 2 3 2 | 13 14 1 1 | 53 95 | (-) 44257 | 0.004499 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.006311 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | 0.005139 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.004221 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | 0.004103 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | 0.004261 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | -0.003738 |
| 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | -0.005725 |
| 4 2 5 2 | 4 14 1 1 | 60 95 | (-) 44264 | 0.004193 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | 0.003442 |
| 4 2 5 2 | 7 15 1 1 | 63 96 | (-) 44339 | 0.003415 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.007114 |
| 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | 0.004244 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.003869 |
| 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | -0.003874 |
| 7 3 2 3 | 2 4 1 1 | 26 100 | (-) 44590 | -0.003628 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.199297
Printed all double excitations greater than 0.003351
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.5071 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8276 %
Double Excitation Contribution (+/-): 0.1288 % / 1.0436 %
||T1||/||T2|| : 9.1813
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | 0.696089 |
| 7 2 | 1 1 | 25 | | -0.696089 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | -0.025359 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.032384 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | 0.025359 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | 0.032384 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.198824
Printed all double excitations greater than 0.021655
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.134972
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.135460 3.686059
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.135460
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.135453 3.685858
Converged root to diff. 0.000007 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -109.186658560949525
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6859 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2980 %
Double Excitation Contribution (+/-): 0.1087 % / 0.5933 %
||T1||/||T2|| : 11.8929
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | 0.695763 |
| 7 2 | 1 1 | 25 | | 0.695763 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 8 8 2 3 | 36 24 | (-) 3946 | -0.003988 |
| 5 4 1 1 | 23 8 2 3 | 51 24 | (-) 3961 | -0.003988 |
| 7 4 3 1 | 15 4 1 2 | 115 12 | (-) 1985 | 0.003477 |
| 7 4 3 1 | 5 8 1 3 | 105 24 | (-) 4015 | -0.006089 |
| 7 4 3 1 | 6 8 1 3 | 106 24 | (-) 4016 | -0.005632 |
| 7 4 3 1 | 7 8 1 3 | 107 24 | (-) 4017 | 0.005040 |
| 1 4 5 1 | 14 4 1 2 | 130 12 | (-) 2000 | 0.003477 |
| 1 4 5 1 | 4 8 1 3 | 120 24 | (-) 4030 | -0.006089 |
| 1 4 5 1 | 5 8 1 3 | 121 24 | (-) 4031 | -0.005632 |
| 1 4 5 1 | 6 8 1 3 | 122 24 | (-) 4032 | 0.005040 |
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.005749 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | -0.003956 |
| 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | -0.006151 |
| 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | -0.005808 |
| 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | 0.004284 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | -0.013088 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | -0.008069 |
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | 0.007158 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | -0.005119 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | -0.013088 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | -0.004100 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | -0.008069 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.003725 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | 0.007158 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | -0.006151 |
| 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | -0.005808 |
| 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | 0.004284 |
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.005749 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.003956 |
| 6 3 1 1 | 2 2 1 2 | 2 17 | (-) 13726 | -0.004065 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.011151 |
| 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | 0.006433 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | 0.003354 |
| 6 3 1 1 | 10 2 2 2 | 26 17 | (-) 13750 | 0.004885 |
| 6 3 1 1 | 13 2 2 2 | 29 17 | (-) 13753 | -0.004255 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.003827 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.003533 |
| 5 3 2 1 | 19 2 1 3 | 67 32 | (+) 15501 | -0.003591 |
| 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | -0.006210 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.004554 |
| 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.004329 |
| 2 3 5 1 | 6 2 2 3 | 105 32 | (-) 15539 | 0.003780 |
| 2 3 5 1 | 9 2 2 3 | 108 32 | (-) 15542 | 0.003653 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.013845 |
| 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | 0.003922 |
| 6 4 1 2 | 16 4 3 1 | 48 49 | (+) 17420 | 0.005717 |
| 5 4 2 2 | 2 3 1 1 | 50 48 | (+) 17308 | 0.004348 |
| 5 4 2 2 | 26 3 1 1 | 74 48 | (-) 17332 | 0.003926 |
| 5 4 2 2 | 1 4 1 1 | 49 49 | (+) 17421 | -0.003517 |
| 5 4 2 2 | 24 4 1 1 | 72 49 | (-) 17444 | 0.004236 |
| 5 4 2 2 | 10 6 1 1 | 58 51 | (-) 17658 | -0.003514 |
| 2 4 5 2 | 14 4 2 1 | 113 49 | (+) 17485 | 0.004426 |
| 2 4 5 2 | 14 4 2 1 | 113 49 | (-) 17485 | -0.006614 |
| 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | -0.003467 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.005046 |
| 6 1 1 3 | 2 23 2 1 | 18 76 | (-) 20468 | -0.003422 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.011085 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | -0.007003 |
| 6 7 1 5 | 13 3 1 2 | 13 99 | (-) 23085 | 0.003543 |
| 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | 0.003663 |
| 7 2 1 1 | 2 2 1 2 | 2 17 | (-) 26494 | -0.004065 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | -0.003354 |
| 7 2 1 1 | 2 2 2 2 | 18 17 | (-) 26510 | 0.004885 |
| 7 2 1 1 | 5 2 2 2 | 21 17 | (-) 26513 | -0.004255 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.011151 |
| 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | 0.006433 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.004554 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.003827 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.003533 |
| 5 2 3 1 | 11 2 1 3 | 67 32 | (+) 28269 | -0.003591 |
| 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | -0.006210 |
| 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.004329 |
| 3 2 5 1 | 13 2 1 3 | 97 32 | (-) 28299 | 0.003780 |
| 3 2 5 1 | 1 2 2 3 | 100 32 | (-) 28302 | 0.003653 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.011085 |
| 7 1 1 2 | 2 11 3 1 | 34 56 | (+) 30972 | 0.004348 |
| 7 1 1 2 | 16 12 2 1 | 32 57 | (+) 31084 | 0.005717 |
| 7 1 1 2 | 1 12 3 1 | 33 57 | (+) 31085 | -0.003517 |
| 7 1 1 2 | 16 12 3 1 | 48 57 | (-) 31100 | -0.004236 |
| 8 1 2 2 | 2 11 1 1 | 50 56 | (-) 30988 | -0.003926 |
| 5 1 3 2 | 10 3 1 1 | 66 48 | (-) 30092 | 0.003422 |
| 5 1 3 2 | 13 14 1 1 | 69 59 | (-) 31349 | 0.003514 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | -0.007003 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.013845 |
| 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | 0.003922 |
| 3 1 5 2 | 13 12 1 1 | 97 57 | (+) 31149 | 0.004426 |
| 3 1 5 2 | 13 12 1 1 | 97 57 | (-) 31149 | -0.006614 |
| 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | -0.003467 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.005046 |
| 7 6 1 5 | 13 3 1 2 | 13 99 | (-) 35853 | 0.003543 |
| 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | 0.003663 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.005396 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.005751 |
| 8 1 1 1 | 4 3 2 3 | 12 57 | (-) 41480 | -0.003518 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.004252 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | 0.004285 |
| 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | -0.005725 |
| 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | -0.003868 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.007103 |
| 8 1 1 1 | 2 9 3 3 | 18 63 | (-) 41918 | -0.003628 |
| 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.004239 |
| 6 1 3 1 | 5 4 1 3 | 45 58 | (-) 41585 | 0.004484 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.006309 |
| 6 1 3 1 | 12 4 1 3 | 52 58 | (-) 41592 | -0.004193 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | 0.003439 |
| 6 1 3 1 | 15 5 1 3 | 55 59 | (-) 41667 | 0.003410 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | -0.003961 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | 0.004948 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | 0.003867 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.005396 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.005751 |
| 8 2 1 2 | 4 13 3 1 | 20 94 | (-) 44152 | 0.003518 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | -0.003961 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | 0.004948 |
| 6 2 3 2 | 13 14 1 1 | 53 95 | (-) 44257 | 0.004484 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.006309 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | 0.005119 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.004252 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | 0.004100 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | 0.004285 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | -0.003725 |
| 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | -0.005725 |
| 4 2 5 2 | 4 14 1 1 | 60 95 | (-) 44264 | 0.004193 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | 0.003439 |
| 4 2 5 2 | 7 15 1 1 | 63 96 | (-) 44339 | 0.003410 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.007103 |
| 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | 0.004239 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.003867 |
| 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | -0.003868 |
| 7 3 2 3 | 2 4 1 1 | 26 100 | (-) 44590 | -0.003628 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.199297
Printed all double excitations greater than 0.003352
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -108.7251904748
Total MP2 energy: -109.3460334705
Total CC2 energy: -109.3796115754
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.5432054 | 14.78137 | 119219.808 | 92.66 |
| ^1Ag | 2 | 0.6442998 | 17.53229 | 141407.462 | 92.88 |
| ^1Ag | 3 | 0.6510003 | 17.71462 | 142878.048 | 90.08 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.5210343 | 14.17806 | 114353.808 | 97.36 |
| ^3Ag | 2 | 0.6123942 | 16.66409 | 134404.993 | 97.09 |
| ^3Ag | 3 | 0.6418856 | 17.46660 | 140877.607 | 97.67 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.4557838 | 12.40251 | 100032.979 | 82.97 |
| ^1B3u | 2 | 0.5728397 | 15.58776 | 125723.772 | 95.85 |
| ^1B3u | 3 | 0.6269018 | 17.05887 | 137589.042 | 92.93 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.3874637 | 10.54342 | 85038.453 | 96.35 |
| ^3B3u | 2 | 0.5550381 | 15.10335 | 121816.777 | 98.72 |
| ^3B3u | 3 | 0.6193636 | 16.85374 | 135934.586 | 97.04 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.4557838 | 12.40251 | 100032.979 | 82.97 |
| ^1B2u | 2 | 0.5728397 | 15.58776 | 125723.772 | 95.85 |
| ^1B2u | 3 | 0.6269018 | 17.05887 | 137589.042 | 92.93 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.3874637 | 10.54342 | 85038.453 | 96.35 |
| ^3B2u | 2 | 0.5550381 | 15.10335 | 121816.777 | 98.72 |
| ^3B2u | 3 | 0.6193636 | 16.85374 | 135934.586 | 97.04 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.6442989 | 17.53227 | 141407.266 | 90.36 |
| ^1B1g | 2 | 0.6509104 | 17.71217 | 142858.317 | 91.27 |
| ^1B1g | 3 | 0.9554661 | 25.99955 | 209700.560 | 25.30 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.6418860 | 17.46661 | 140877.696 | 97.67 |
| ^3B1g | 2 | 0.6506379 | 17.70476 | 142798.507 | 97.25 |
| ^3B1g | 3 | 0.9557347 | 26.00686 | 209759.512 | 70.82 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.2700704 | 7.34899 | 59273.596 | 97.03 |
| ^1B1u | 2 | 0.3797965 | 10.33479 | 83355.693 | 96.25 |
| ^1B1u | 3 | 0.5291605 | 14.39919 | 116137.307 | 93.43 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.1581348 | 4.30307 | 34706.568 | 99.34 |
| ^3B1u | 2 | 0.2023806 | 5.50706 | 44417.404 | 99.30 |
| ^3B1u | 3 | 0.4224930 | 11.49662 | 92726.487 | 98.40 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.2365967 | 6.43812 | 51926.976 | 93.90 |
| ^1B2g | 2 | 0.4965449 | 13.51167 | 108979.005 | 97.15 |
| ^1B2g | 3 | 0.6622605 | 18.02103 | 145349.388 | 94.16 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.2015479 | 5.48440 | 44234.659 | 98.33 |
| ^3B2g | 2 | 0.4531116 | 12.32979 | 99446.497 | 99.24 |
| ^3B2g | 3 | 0.6527906 | 17.76334 | 143270.973 | 98.02 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.2365967 | 6.43812 | 51926.976 | 93.90 |
| ^1B3g | 2 | 0.4965449 | 13.51167 | 108979.005 | 97.15 |
| ^1B3g | 3 | 0.6622605 | 18.02103 | 145349.388 | 94.16 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.2015479 | 5.48440 | 44234.659 | 98.33 |
| ^3B3g | 2 | 0.4531116 | 12.32979 | 99446.497 | 99.24 |
| ^3B3g | 3 | 0.6527906 | 17.76334 | 143270.973 | 98.02 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.2424843 | 6.59833 | 53219.145 | 97.51 |
| ^1Au | 2 | 0.2700704 | 7.34899 | 59273.608 | 97.03 |
| ^1Au | 3 | 0.7578257 | 20.62149 | 166323.525 | 94.11 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.2023794 | 5.50702 | 44417.144 | 99.30 |
| ^3Au | 2 | 0.2400573 | 6.53229 | 52686.495 | 99.08 |
| ^3Au | 3 | 0.7540830 | 20.51964 | 165502.087 | 98.34 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.8364061545
2 ^1Ag -108.7353117642
3 ^1Ag -108.7286112836
1 ^3Ag -108.8585772821
2 ^3Ag -108.7672173619
3 ^3Ag -108.7377259610
1 ^1B3u -108.9238277815
2 ^1B3u -108.8067719134
3 ^1B3u -108.7527097682
1 ^3B3u -108.9921478706
2 ^3B3u -108.8245734947
3 ^3B3u -108.7602480241
1 ^1B2u -108.9238277815
2 ^1B2u -108.8067719134
3 ^1B2u -108.7527097682
1 ^3B2u -108.9921478706
2 ^3B2u -108.8245734947
3 ^3B2u -108.7602480241
1 ^1B1g -108.7353126584
2 ^1B1g -108.7287011833
3 ^1B1g -108.4241455127
1 ^3B1g -108.7377255581
2 ^3B1g -108.7289736991
3 ^3B1g -108.4238769053
1 ^1B1u -109.1095411997
2 ^1B1u -108.9998150893
3 ^1B1u -108.8504510652
1 ^3B1u -109.2214768162
2 ^3B1u -109.1772309901
3 ^3B1u -108.9571186110
1 ^1B2g -109.1430148636
2 ^1B2g -108.8830666862
3 ^1B2g -108.7173510307
1 ^3B2g -109.1780636389
2 ^3B2g -108.9264999917
3 ^3B2g -108.7268209852
1 ^1B3g -109.1430148636
2 ^1B3g -108.8830666862
3 ^1B3g -108.7173510307
1 ^3B3g -109.1780636389
2 ^3B3g -108.9264999917
3 ^3B3g -108.7268209852
1 ^1Au -109.1371273088
2 ^1Au -109.1095411416
3 ^1Au -108.6217858264
1 ^3Au -109.1772321731
2 ^3Au -109.1395542402
3 ^3Au -108.6255285770
Total SCF energy: -108.7251904748
Total RSTAR energy: -109.3796115754
Total CCSD energy: -109.2746535466
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.3578069 | 9.73642 | 78529.534 | 1.49 |
| ^1Ag | 2 | 0.4916231 | 13.37774 | 107898.793 | 20.00 |
| ^1Ag | 3 | 0.4976304 | 13.54121 | 109217.248 | 1.19 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.3563642 | 9.69716 | 78212.891 | 0.41 |
| ^3Ag | 2 | 0.5305909 | 14.43811 | 116451.250 | 98.35 |
| ^3Ag | 3 | 0.5350687 | 14.55996 | 117433.995 | 38.77 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.4103494 | 11.16618 | 90061.290 | 48.44 |
| ^1B3u | 2 | 0.5262795 | 14.32079 | 115504.996 | 39.84 |
| ^1B3u | 3 | 0.5382646 | 14.64693 | 118135.427 | 90.31 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.3735229 | 10.16408 | 81978.807 | 94.99 |
| ^3B3u | 2 | 0.4221939 | 11.48848 | 92660.849 | 5.11 |
| ^3B3u | 3 | 0.4835133 | 13.15707 | 106118.897 | 19.45 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.4103494 | 11.16618 | 90061.290 | 48.44 |
| ^1B2u | 2 | 0.5262795 | 14.32079 | 115504.996 | 39.84 |
| ^1B2u | 3 | 0.5382646 | 14.64693 | 118135.427 | 90.31 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.3735229 | 10.16408 | 81978.807 | 94.99 |
| ^3B2u | 2 | 0.4221939 | 11.48848 | 92660.849 | 5.11 |
| ^3B2u | 3 | 0.4835133 | 13.15707 | 106118.897 | 19.45 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.4180417 | 11.37549 | 91749.543 | 0.03 |
| ^1B1g | 2 | 0.4916231 | 13.37774 | 107898.788 | 11.93 |
| ^1B1g | 3 | 0.4976303 | 13.54121 | 109217.221 | 0.62 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.3563642 | 9.69716 | 78212.890 | 0.41 |
| ^3B1g | 2 | 0.4153782 | 11.30302 | 91164.982 | 1.85 |
| ^3B1g | 3 | 0.5134494 | 13.97167 | 112689.126 | 30.03 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.2091785 | 5.69204 | 45909.385 | 95.47 |
| ^1B1u | 2 | 0.3531824 | 9.61058 | 77514.572 | 95.75 |
| ^1B1u | 3 | 0.5528261 | 15.04316 | 121331.312 | 94.20 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.0789742 | 2.14900 | 17332.829 | 99.41 |
| ^3B1u | 2 | 0.1383569 | 3.76488 | 30365.839 | 99.30 |
| ^3B1u | 3 | 0.3945011 | 10.73492 | 86582.986 | 98.73 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.2105456 | 5.72924 | 46209.419 | 94.52 |
| ^1B2g | 2 | 0.4408124 | 11.99511 | 96747.130 | 95.90 |
| ^1B2g | 3 | 0.6276067 | 17.07805 | 137743.745 | 91.71 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.1674953 | 4.55778 | 36760.963 | 98.76 |
| ^3B2g | 2 | 0.3947178 | 10.74082 | 86630.537 | 99.06 |
| ^3B2g | 3 | 0.6214861 | 16.91150 | 136400.425 | 97.97 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.2105456 | 5.72924 | 46209.419 | 94.52 |
| ^1B3g | 2 | 0.4408124 | 11.99511 | 96747.130 | 95.90 |
| ^1B3g | 3 | 0.6276067 | 17.07805 | 137743.745 | 91.71 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.1674953 | 4.55778 | 36760.963 | 98.76 |
| ^3B3g | 2 | 0.3947178 | 10.74082 | 86630.537 | 99.06 |
| ^3B3g | 3 | 0.6214861 | 16.91150 | 136400.425 | 97.97 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.1871452 | 5.09248 | 41073.616 | 96.85 |
| ^1Au | 2 | 0.2091788 | 5.69204 | 45909.437 | 95.47 |
| ^1Au | 3 | 0.7167047 | 19.50253 | 157298.503 | 88.13 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.1383563 | 3.76487 | 30365.707 | 99.30 |
| ^3Au | 2 | 0.1758320 | 4.78463 | 38590.658 | 98.89 |
| ^3Au | 3 | 0.7165213 | 19.49754 | 157258.248 | 97.03 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.9168466571
2 ^1Ag -108.7830304656
3 ^1Ag -108.7770231434
1 ^3Ag -108.9182893925
2 ^3Ag -108.7440626043
3 ^3Ag -108.7395848895
1 ^1B3u -108.8643041104
2 ^1B3u -108.7483740565
3 ^1B3u -108.7363889291
1 ^3B3u -108.9011306170
2 ^3B3u -108.8524596482
3 ^3B3u -108.7911402699
1 ^1B2u -108.8643041104
2 ^1B2u -108.7483740565
3 ^1B2u -108.7363889291
1 ^3B2u -108.9011306170
2 ^3B2u -108.8524596482
3 ^3B2u -108.7911402699
1 ^1B1g -108.8566118642
2 ^1B1g -108.7830304901
3 ^1B1g -108.7770232699
1 ^3B1g -108.9182893953
2 ^3B1g -108.8592753235
3 ^3B1g -108.7612041031
1 ^1B1u -109.0654749972
2 ^1B1u -108.9214711652
3 ^1B1u -108.7218274052
1 ^3B1u -109.1956793646
2 ^3B1u -109.1362966046
3 ^3B1u -108.8801524316
1 ^1B2g -109.0641079399
2 ^1B2g -108.8338411821
3 ^1B2g -108.6470468579
1 ^3B2g -109.1071582740
2 ^3B2g -108.8799357724
3 ^3B2g -108.6531674780
1 ^1B3g -109.0641079399
2 ^1B3g -108.8338411821
3 ^1B3g -108.6470468579
1 ^3B3g -109.1071582740
2 ^3B3g -108.8799357724
3 ^3B3g -108.6531674780
1 ^1Au -109.0875083819
2 ^1Au -109.0654747584
3 ^1Au -108.5579488242
1 ^3Au -109.1362972019
2 ^3Au -109.0988215717
3 ^3Au -108.5581322411
Total SCF energy: -108.7251904748
Total RSTAR energy: -109.2746535466
Total CC3 energy: -109.3221113562
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.2775031 | 7.55124 | 60904.899 | 0.97 |
| ^1Ag | 2 | 0.4036575 | 10.98408 | 88592.572 | 0.34 |
| ^1Ag | 3 | 0.4163716 | 11.33005 | 91383.008 | 6.89 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.2798194 | 7.61427 | 61413.256 | 0.32 |
| ^3Ag | 2 | 0.4421445 | 12.03136 | 97039.509 | 7.96 |
| ^3Ag | 3 | 0.4451808 | 12.11399 | 97705.894 | 4.38 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.3370057 | 9.17039 | 73964.207 | 17.52 |
| ^1B3u | 2 | 0.4403525 | 11.98260 | 96646.194 | 6.84 |
| ^1B3u | 3 | 0.4862891 | 13.23260 | 106728.113 | 65.94 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.3201823 | 8.71260 | 70271.890 | 6.99 |
| ^3B3u | 2 | 0.3405574 | 9.26704 | 74743.716 | 58.71 |
| ^3B3u | 3 | 0.3981160 | 10.83329 | 87376.371 | 79.49 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.3370057 | 9.17039 | 73964.207 | 17.52 |
| ^1B2u | 2 | 0.4403525 | 11.98260 | 96646.194 | 6.84 |
| ^1B2u | 3 | 0.4862891 | 13.23260 | 106728.113 | 65.94 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.3201823 | 8.71260 | 70271.890 | 6.99 |
| ^3B2u | 2 | 0.3405574 | 9.26704 | 74743.716 | 58.71 |
| ^3B2u | 3 | 0.3981160 | 10.83329 | 87376.371 | 79.49 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.3440345 | 9.36165 | 75506.842 | 0.03 |
| ^1B1g | 2 | 0.4036566 | 10.98405 | 88592.374 | 0.18 |
| ^1B1g | 3 | 0.4163673 | 11.32993 | 91382.066 | 3.84 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.2798181 | 7.61424 | 61412.973 | 0.32 |
| ^3B1g | 2 | 0.3310771 | 9.00907 | 72663.026 | 1.03 |
| ^3B1g | 3 | 0.4244433 | 11.54969 | 93154.546 | 5.26 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.1946934 | 5.29788 | 42730.256 | 95.79 |
| ^1B1u | 2 | 0.2917667 | 7.93938 | 64035.385 | 96.21 |
| ^1B1u | 3 | 0.5069495 | 13.79480 | 111262.543 | 92.59 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.0848612 | 2.30919 | 18624.875 | 99.34 |
| ^3B1u | 2 | 0.1354558 | 3.68594 | 29729.107 | 99.30 |
| ^3B1u | 3 | 0.3873977 | 10.54163 | 85023.977 | 98.40 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.2033409 | 5.53319 | 44628.162 | 93.71 |
| ^1B2g | 2 | 0.4220581 | 11.48478 | 92631.044 | 94.95 |
| ^1B2g | 3 | 0.5734041 | 15.60312 | 125847.650 | 34.36 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.1629504 | 4.43410 | 35763.469 | 98.60 |
| ^3B2g | 2 | 0.3823482 | 10.40422 | 83915.728 | 98.88 |
| ^3B2g | 3 | 0.5566015 | 15.14590 | 122159.910 | 18.15 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.2033409 | 5.53319 | 44628.162 | 93.71 |
| ^1B3g | 2 | 0.4220581 | 11.48478 | 92631.044 | 94.95 |
| ^1B3g | 3 | 0.5734041 | 15.60312 | 125847.650 | 34.36 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.1629504 | 4.43410 | 35763.469 | 98.60 |
| ^3B3g | 2 | 0.3823482 | 10.40422 | 83915.728 | 98.88 |
| ^3B3g | 3 | 0.5566015 | 15.14590 | 122159.910 | 18.15 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.1751413 | 4.76584 | 38439.083 | 97.22 |
| ^1Au | 2 | 0.1946914 | 5.29782 | 42729.820 | 95.79 |
| ^1Au | 3 | 0.6819078 | 18.55565 | 149661.456 | 80.33 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.1354528 | 3.68586 | 29728.452 | 99.30 |
| ^3Au | 2 | 0.1656340 | 4.50713 | 36352.451 | 98.83 |
| ^3Au | 3 | 0.6281313 | 17.09232 | 137858.886 | 2.72 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -109.0446082174
2 ^1Ag -108.9184538920
3 ^1Ag -108.9057397335
1 ^3Ag -109.0422919693
2 ^3Ag -108.8799668163
3 ^3Ag -108.8769305449
1 ^1B3u -108.9851056307
2 ^1B3u -108.8817588903
3 ^1B3u -108.8358222870
1 ^3B3u -109.0019290625
2 ^3B3u -108.9815539229
3 ^3B3u -108.9239953122
1 ^1B2u -108.9851056307
2 ^1B2u -108.8817588903
3 ^1B2u -108.8358222870
1 ^3B2u -109.0019290625
2 ^3B2u -108.9815539229
3 ^3B2u -108.9239953122
1 ^1B1g -108.9780768683
2 ^1B1g -108.9184547978
3 ^1B1g -108.9057440231
1 ^3B1g -109.0422932608
2 ^3B1g -108.9910342454
3 ^3B1g -108.8976680096
1 ^1B1u -109.1274179815
2 ^1B1u -109.0303446722
3 ^1B1u -108.8151619052
1 ^3B1u -109.2372501793
2 ^3B1u -109.1866555789
3 ^3B1u -108.9347136072
1 ^1B2g -109.1187704857
2 ^1B2g -108.9000532609
3 ^1B2g -108.7487072650
1 ^3B2g -109.1591609997
2 ^3B2g -108.9397631650
3 ^3B2g -108.7655098458
1 ^1B3g -109.1187704857
2 ^1B3g -108.9000532609
3 ^1B3g -108.7487072650
1 ^3B3g -109.1591609997
2 ^3B3g -108.9397631650
3 ^3B3g -108.7655098458
1 ^1Au -109.1469700068
2 ^1Au -109.1274199711
3 ^1Au -108.6402035834
1 ^3Au -109.1866585609
2 ^3Au -109.1564773985
3 ^3Au -108.6939800466
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 123071.538 30873.059
Date and time (Linux) : Sat Jan 25 22:05:51 2020
Host name : nazare054.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 34 hours 11 minutes 15 seconds
Total wall time used in DALTON: 8 hours 34 minutes 34 seconds
Date and time (Linux) : Sat Jan 25 22:05:51 2020
Host name : nazare054.cluster
Reference in New Issue Copy Permalink