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BSE-PES/Data/diatomics/N2/QZ-FC/n2_n2-13.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Thu Jan 23 20:25:35 2020
Host name : nazare091.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/N2/QZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
2 0
*CCEXCI
.NCCEXCI
3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVQZ
N2/Scan
Dalton Run w/o symmetry
AtomTypes=1 Charge=0 Cartesian
Charge=7.0 Atoms=2
N 0.0000000 0.0000000000 0.000
N 0.00000000 0.0000000000 1.300
*******************************************************************
*********** 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 0.65000000 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 0.6500000000
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.6500000000
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: 0.687930 0.000000
Max interatomic separation is 0.6879 Angstrom ( 1.3000 Bohr)
between atoms 2 and 1, "N _2" and "N _1".
Min YX interatomic separation is 0.6879 Angstrom ( 1.3000 Bohr)
@ WARNING: Number of short HX and YX bond lengths: 0 1
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
@ WARNING: but "Angstrom" was not specified in .mol file
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: N _2 N _1 0.687930
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 3.313465 0.000000 1.000000 0.000000
IC 3.313465 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 152522.82 MHz ( 5.087614 cm-1)
@ Nuclear repulsion energy : 37.692307692308 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 30 16 16 8 30 16 16 8
Symmetry Ag ( 1)
1 N s 1 + 2
2 N s 3 + 4
3 N s 5 + 6
4 N s 7 + 8
5 N s 9 + 10
6 N pz 15 - 16
7 N pz 21 - 22
8 N pz 27 - 28
9 N pz 33 - 34
10 N dxx 35 + 36
11 N dyy 41 + 42
12 N dzz 45 + 46
13 N dxx 47 + 48
14 N dyy 53 + 54
15 N dzz 57 + 58
16 N dxx 59 + 60
17 N dyy 65 + 66
18 N dzz 69 + 70
19 N fxxz 75 - 76
20 N fyyz 85 - 86
21 N fzzz 89 - 90
22 N fxxz 95 - 96
23 N fyyz 105 - 106
24 N fzzz 109 - 110
25 N g500 111 + 112
26 N g500 117 + 118
27 N g500 121 + 122
28 N g500 131 + 132
29 N g500 135 + 136
30 N g500 139 + 140
Symmetry B3u( 2)
31 N px 11 + 12
32 N px 17 + 18
33 N px 23 + 24
34 N px 29 + 30
35 N dxz 39 - 40
36 N dxz 51 - 52
37 N dxz 63 - 64
38 N fxxx 71 + 72
39 N fxyy 77 + 78
40 N fxzz 81 + 82
41 N fxxx 91 + 92
42 N fxyy 97 + 98
43 N fxzz 101 + 102
44 N g500 115 - 116
45 N g500 125 - 126
46 N g500 129 - 130
Symmetry B2u( 3)
47 N py 13 + 14
48 N py 19 + 20
49 N py 25 + 26
50 N py 31 + 32
51 N dyz 43 - 44
52 N dyz 55 - 56
53 N dyz 67 - 68
54 N fxxy 73 + 74
55 N fyyy 83 + 84
56 N fyzz 87 + 88
57 N fxxy 93 + 94
58 N fyyy 103 + 104
59 N fyzz 107 + 108
60 N g500 119 - 120
61 N g500 133 - 134
62 N g500 137 - 138
Symmetry B1g( 4)
63 N dxy 37 + 38
64 N dxy 49 + 50
65 N dxy 61 + 62
66 N fxyz 79 - 80
67 N fxyz 99 - 100
68 N g500 113 + 114
69 N g500 123 + 124
70 N g500 127 + 128
Symmetry B1u( 5)
71 N s 1 - 2
72 N s 3 - 4
73 N s 5 - 6
74 N s 7 - 8
75 N s 9 - 10
76 N pz 15 + 16
77 N pz 21 + 22
78 N pz 27 + 28
79 N pz 33 + 34
80 N dxx 35 - 36
81 N dyy 41 - 42
82 N dzz 45 - 46
83 N dxx 47 - 48
84 N dyy 53 - 54
85 N dzz 57 - 58
86 N dxx 59 - 60
87 N dyy 65 - 66
88 N dzz 69 - 70
89 N fxxz 75 + 76
90 N fyyz 85 + 86
91 N fzzz 89 + 90
92 N fxxz 95 + 96
93 N fyyz 105 + 106
94 N fzzz 109 + 110
95 N g500 111 - 112
96 N g500 117 - 118
97 N g500 121 - 122
98 N g500 131 - 132
99 N g500 135 - 136
100 N g500 139 - 140
Symmetry B2g( 6)
101 N px 11 - 12
102 N px 17 - 18
103 N px 23 - 24
104 N px 29 - 30
105 N dxz 39 + 40
106 N dxz 51 + 52
107 N dxz 63 + 64
108 N fxxx 71 - 72
109 N fxyy 77 - 78
110 N fxzz 81 - 82
111 N fxxx 91 - 92
112 N fxyy 97 - 98
113 N fxzz 101 - 102
114 N g500 115 + 116
115 N g500 125 + 126
116 N g500 129 + 130
Symmetry B3g( 7)
117 N py 13 - 14
118 N py 19 - 20
119 N py 25 - 26
120 N py 31 - 32
121 N dyz 43 + 44
122 N dyz 55 + 56
123 N dyz 67 + 68
124 N fxxy 73 - 74
125 N fyyy 83 - 84
126 N fyzz 87 - 88
127 N fxxy 93 - 94
128 N fyyy 103 - 104
129 N fyzz 107 - 108
130 N g500 119 + 120
131 N g500 133 + 134
132 N g500 137 + 138
Symmetry Au ( 8)
133 N dxy 37 - 38
134 N dxy 49 - 50
135 N dxy 61 - 62
136 N fxyz 79 + 80
137 N fxyz 99 + 100
138 N g500 113 - 114
139 N g500 123 - 124
140 N g500 127 - 128
Symmetries of electric field: B3u(2) B2u(3) B1u(5)
Symmetries of magnetic field: B3g(7) B2g(6) B1g(4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
All dipole components are zero by symmetry
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 6230657 ( 12.8% )
HERMIT - Megabytes written: 71.348
Time used in TWOINT is 2.37 seconds
Total CPU time used in HERMIT: 2.55 seconds
Total wall time used in HERMIT: 0.64 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
-15.939387 -1.439101 -0.315847
Huckel EHT eigenvalues for symmetry : 2
-0.744600
Huckel EHT eigenvalues for symmetry : 3
-0.744600
Huckel EHT eigenvalues for symmetry : 5
-15.733567 -0.770915 -0.078782
Huckel EHT eigenvalues for symmetry : 6
-0.272800
Huckel EHT eigenvalues for symmetry : 7
-0.272800
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Thu Jan 23 20:25:35 2020
Host name : nazare091.cluster
Title lines from ".mol" input file:
N2/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EHT " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 14
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 8 (point group: D2h)
@ Reference state symmetry 1 (irrep name : Ag )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
@ | Ag B3u B2u B1g B1u B2g B3g Au
--- | --- --- --- --- --- --- --- ---
@ Total number of orbitals 140 | 30 16 16 8 30 16 16 8
@ Number of basis functions 140 | 30 16 16 8 30 16 16 8
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 7 | 3 1 1 0 2 0 0 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 14 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 0.22 seconds
WALL time used in FORMSUP is 0.22 seconds
@ 1 -106.686119347 6.17D+00 -1.07D+02 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.960506
@ MULPOP N _1 -0.00; N _2 -0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -107.580490539 1.74D+00 -8.94D-01 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.914190
@ MULPOP N _1 -0.00; N _2 -0.00;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -107.657978862 2.23D-01 -7.75D-02 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.934170
@ MULPOP N _1 -0.00; N _2 -0.00;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -107.661988604 5.91D-02 -4.01D-03 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.934055
@ MULPOP N _1 -0.00; N _2 -0.00;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -107.662314224 6.20D-03 -3.26D-04 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.934263
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 6 -107.662318483 8.57D-04 -4.26D-06 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.934282
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 7 -107.662318550 8.42D-05 -6.77D-08 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.934279
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 8 -107.662318551 8.05D-06 -7.28D-10 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.934280
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 9 -107.662318551 7.56D-07 -7.25D-12 3 1 1 0 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -107.662318551074 7.56D-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 -15.61980855 -1.65212179 -0.66205930 0.30071477 0.39038212
0.78748016 1.07637098 1.20612427 1.75772192 2.54103964
2.64893742 3.04421176 3.20279458 3.57297862 5.19738017
6.56823841 6.71286340 7.27531126 7.94631414 8.64086064
9.14413941 10.01703407 10.18552741
2 B3u -0.89150071 0.30923195 1.13995702 1.23918904 2.46572303
2.73165814 3.04366752 4.25328705 7.03347079 7.23959916
8.62575311 8.64126824 9.10094325 11.84899352 14.75219910
26.45726235
3 B2u -0.89150071 0.30923195 1.13995702 1.23918904 2.46572303
2.73165814 3.04366752 4.25328705 7.03347079 7.23959916
8.62575311 8.64126824 9.10094325 11.84899352 14.75219910
26.45726235
4 B1g 0.78748016 2.54103964 3.20279458 6.71286340 7.27531126
8.64086064 10.18552741 10.34950937
5 B1u -15.51103251 -0.61971660 0.27729389 0.61319801 1.00012975
1.17585225 1.43079633 2.15458912 2.64293936 2.85193107
3.60722818 3.93327050 4.38983027 4.58261017 6.40256878
7.65109019 7.85205723 7.89187749 8.29083083 9.85290408
10.03675778 13.35023838
6 B2g 0.32037486 0.69369777 1.41396951 2.15226694 3.16111518
3.17210084 3.75768637 5.82985739 8.37844103 8.51300785
8.90094421 10.40899418 10.92398477 14.80259294 19.07275947
29.12992251
7 B3g 0.32037486 0.69369777 1.41396951 2.15226694 3.16111518
3.17210084 3.75768637 5.82985739 8.37844103 8.51300785
8.90094421 10.40899418 10.92398477 14.80259294 19.07275947
29.12992251
8 Au 1.17585225 2.85193107 4.58261017 7.85205723 7.89187749
10.03675778 13.82747952 15.79395801
E(LUMO) : 0.27729389 au (symmetry 5)
- E(HOMO) : -0.61971660 au (symmetry 5)
------------------------------------------
gap : 0.89701049 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.525 0.294
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -107.662318551074
@ Nuclear repulsion: 37.692307692308
@ Electronic energy: -145.354626243381
@ Final gradient norm: 0.000000756473
Date and time (Linux) : Thu Jan 23 20:25:36 2020
Host name : nazare091.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 23Jan20 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (Ag )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :s 0.7063 -0.0200 0.0008 0.0886 -0.0186 -0.0000 -0.0916
2 N :s 0.0255 0.8725 0.0750 0.1549 0.0293 -0.0000 -0.6622
3 N :s 0.0062 -0.0398 -0.0029 -0.6762 0.8219 -0.0000 2.4435
4 N :s -0.0081 -0.2561 0.1545 0.2675 0.7736 0.0000 1.6551
5 N :s -0.0070 -0.2148 0.2501 2.9384 -1.1043 -0.0000 -2.2853
6 N :pz -0.0317 -0.6540 0.8734 -0.2430 -0.1636 0.0000 0.2789
7 N :pz 0.0089 0.0470 -0.0363 0.0780 0.1049 -0.0000 -0.4335
8 N :pz 0.0128 0.2845 -0.2258 -0.3132 0.2197 0.0000 3.3107
9 N :pz 0.0078 0.1511 -0.1141 0.4709 2.8337 0.0000 2.7687
10 N :dxx -0.0020 -0.0032 0.0053 -0.0305 0.0109 -0.0858 0.0474
11 N :dyy -0.0020 -0.0032 0.0053 -0.0305 0.0109 0.0858 0.0474
12 N :dzz 0.0046 0.0145 -0.0165 -0.0144 -0.0015 -0.0000 -0.0134
13 N :dxx 0.0013 -0.0030 0.0006 -0.0582 0.0321 0.3808 0.1106
14 N :dyy 0.0013 -0.0030 0.0006 -0.0582 0.0321 -0.3808 0.1106
15 N :dzz -0.0187 -0.0145 0.0294 -0.1492 0.0660 0.0000 0.0498
16 N :dxx -0.0004 -0.0009 -0.0075 -0.5165 0.4173 -0.3063 1.1335
17 N :dyy -0.0004 -0.0009 -0.0075 -0.5165 0.4173 0.3063 1.1335
18 N :dzz -0.0006 -0.0007 -0.0104 -0.7741 -0.3339 -0.0000 -1.3165
19 N :fxxz 0.0007 -0.0000 -0.0028 0.0100 0.0068 0.0025 -0.0010
20 N :fyyz 0.0007 -0.0000 -0.0028 0.0100 0.0068 -0.0025 -0.0010
21 N :fzzz 0.0001 -0.0022 0.0009 0.0135 0.0050 -0.0000 0.0106
22 N :fxxz 0.0004 -0.0078 0.0047 0.0632 0.0333 0.0017 -0.1950
23 N :fyyz 0.0004 -0.0078 0.0047 0.0632 0.0333 -0.0017 -0.1950
24 N :fzzz 0.0014 -0.0074 0.0043 0.0914 0.1262 -0.0000 0.0803
25 N :g500 -0.0003 -0.0001 0.0003 -0.0091 0.0071 -0.0364 0.0204
26 N :g500 -0.0005 -0.0001 0.0006 -0.0181 0.0142 -0.0000 0.0409
27 N :g500 0.0013 0.0022 -0.0029 -0.0096 0.0015 -0.0411 0.0119
28 N :g500 -0.0003 -0.0001 0.0003 -0.0091 0.0071 0.0364 0.0204
29 N :g500 0.0013 0.0022 -0.0029 -0.0096 0.0015 0.0411 0.0119
30 N :g500 0.0016 0.0026 -0.0041 -0.0044 -0.0086 -0.0000 -0.0208
Orbital 8 9 10 11 12 13
1 N :s 0.1816 -0.1274 0.0000 0.0934 0.3453 -0.0000
2 N :s 1.0735 -0.4586 0.0000 -0.0377 0.8293 -0.0000
3 N :s -0.9432 2.7395 -0.0000 -4.6763 -2.6286 -0.0000
4 N :s 4.6946 10.2180 -0.0000 8.2753 6.3161 0.0000
5 N :s 2.6771 -0.7360 0.0000 2.1036 2.1265 0.0000
6 N :pz 0.5237 -0.2364 -0.0000 0.4023 -0.3596 -0.0000
7 N :pz -0.7459 -6.6087 0.0000 -3.7007 0.7831 -0.0000
8 N :pz 3.6984 29.6095 -0.0000 12.2178 -3.2448 0.0000
9 N :pz 0.9895 1.6660 -0.0000 -1.5371 0.6638 0.0000
10 N :dxx -0.0541 0.0222 0.1824 -0.0725 -0.1337 -0.0702
11 N :dyy -0.0541 0.0222 -0.1824 -0.0725 -0.1337 0.0702
12 N :dzz -0.0281 0.1788 0.0000 0.0723 -0.0962 -0.0000
13 N :dxx -0.1353 -0.0551 -1.2139 -0.3311 -0.2888 0.5857
14 N :dyy -0.1353 -0.0551 1.2139 -0.3311 -0.2888 -0.5857
15 N :dzz -0.5273 -1.6465 -0.0000 -1.3855 -0.6200 -0.0000
16 N :dxx -0.7273 0.8048 0.2608 -1.0640 -0.9214 -0.1039
17 N :dyy -0.7273 0.8048 -0.2608 -1.0640 -0.9214 0.1039
18 N :dzz -2.5828 -5.1021 0.0000 -1.2122 -1.5168 -0.0000
19 N :fxxz 0.0083 -0.0729 -0.0062 -0.0633 0.0597 -0.0420
20 N :fyyz 0.0083 -0.0729 0.0062 -0.0633 0.0597 0.0420
21 N :fzzz 0.0434 0.0759 0.0000 0.0244 0.0793 -0.0000
22 N :fxxz -0.1989 -2.4980 0.1112 -1.3321 0.5069 0.4067
23 N :fyyz -0.1989 -2.4980 -0.1112 -1.3321 0.5069 -0.4067
24 N :fzzz 0.0083 -1.8409 0.0000 -1.5673 0.8275 -0.0000
25 N :g500 -0.0178 0.0038 0.0932 -0.0473 -0.0391 -0.0269
26 N :g500 -0.0357 0.0076 0.0000 -0.0946 -0.0782 -0.0000
27 N :g500 -0.0125 0.1011 0.1052 0.0309 -0.0608 -0.0481
28 N :g500 -0.0178 0.0038 -0.0932 -0.0473 -0.0391 0.0269
29 N :g500 -0.0125 0.1011 -0.1052 0.0309 -0.0608 0.0481
30 N :g500 -0.0180 0.0193 0.0000 0.0510 -0.0455 -0.0000
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :px 0.7843 -0.2307 0.2909 0.6056 -0.0000 -0.0521 -0.5795
2 N :px -0.0240 0.6057 0.7356 1.8199 0.0000 0.1782 2.1440
3 N :px -0.1555 -2.6221 -4.5358 -6.5855 0.0000 3.2055 -7.9012
4 N :px -0.1375 1.0101 0.5765 0.5214 0.0000 -0.3245 0.6724
5 N :dxz -0.0247 0.0031 -0.1429 0.0652 0.0000 0.2024 0.0446
6 N :dxz -0.0124 0.0304 0.6706 -0.5397 -0.0000 -1.9075 -0.2651
7 N :dxz -0.0208 -0.0069 -1.2785 0.8884 -0.0000 1.5066 0.5468
8 N :fxxx -0.0008 0.0178 0.0244 0.0401 0.0138 -0.0248 0.0692
9 N :fxyy -0.0008 0.0178 0.0244 0.0401 -0.0415 -0.0248 0.0692
10 N :fxzz 0.0058 0.0123 0.0254 0.0356 -0.0000 -0.0320 0.0630
11 N :fxxx 0.0022 0.2877 0.4021 0.8029 -0.1223 -0.2053 1.2396
12 N :fxyy 0.0022 0.2877 0.4021 0.8029 0.3668 -0.2053 1.2396
13 N :fxzz 0.0058 0.2888 0.6657 0.6085 -0.0000 -1.2150 0.7588
14 N :g500 -0.0020 -0.0017 -0.0564 0.0376 -0.0024 0.1157 0.0140
15 N :g500 -0.0020 -0.0017 -0.0564 0.0376 0.0072 0.1157 0.0140
16 N :g500 -0.0035 0.0019 -0.0909 0.0766 0.0000 0.2456 0.0633
Orbital 8 9 10 11
1 N :px 0.2992 -1.4051 0.0000 2.2211
2 N :px 1.4434 1.0721 -0.0000 0.6062
3 N :px 0.1925 4.9081 0.0000 -3.2508
4 N :px -0.1441 0.0497 -0.0000 -0.4469
5 N :dxz 0.0917 1.0975 0.0000 -0.0842
6 N :dxz -0.0262 -5.4259 -0.0000 -1.0457
7 N :dxz 0.9907 0.9111 0.0000 0.5612
8 N :fxxx -0.0042 -0.0265 0.0393 -0.1563
9 N :fxyy -0.0042 -0.0265 -0.1179 -0.1563
10 N :fxzz -0.0026 -0.1316 0.0000 0.1877
11 N :fxxx 0.1841 -0.5290 -0.0371 0.4592
12 N :fxyy 0.1841 -0.5290 0.1113 0.4592
13 N :fxzz -1.2113 -1.1205 -0.0000 -0.2521
14 N :g500 0.0522 0.4306 -0.1133 0.0829
15 N :g500 0.0522 0.4306 0.3399 0.0829
16 N :g500 0.1628 0.9064 0.0000 0.3088
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :py 0.7843 -0.2307 0.2909 0.6056 0.0000 -0.0521 -0.5795
2 N :py -0.0240 0.6057 0.7356 1.8199 0.0000 0.1782 2.1440
3 N :py -0.1555 -2.6221 -4.5358 -6.5855 -0.0000 3.2055 -7.9012
4 N :py -0.1375 1.0101 0.5765 0.5214 0.0000 -0.3245 0.6724
5 N :dyz -0.0247 0.0031 -0.1429 0.0652 -0.0000 0.2024 0.0446
6 N :dyz -0.0124 0.0304 0.6706 -0.5397 0.0000 -1.9075 -0.2651
7 N :dyz -0.0208 -0.0069 -1.2785 0.8884 -0.0000 1.5066 0.5468
8 N :fxxy -0.0008 0.0178 0.0244 0.0401 -0.0415 -0.0248 0.0692
9 N :fyyy -0.0008 0.0178 0.0244 0.0401 0.0138 -0.0248 0.0692
10 N :fyzz 0.0058 0.0123 0.0254 0.0356 0.0000 -0.0320 0.0630
11 N :fxxy 0.0022 0.2877 0.4021 0.8029 0.3668 -0.2053 1.2396
12 N :fyyy 0.0022 0.2877 0.4021 0.8029 -0.1223 -0.2053 1.2396
13 N :fyzz 0.0058 0.2888 0.6657 0.6085 0.0000 -1.2150 0.7588
14 N :g500 -0.0020 -0.0017 -0.0564 0.0376 0.0072 0.1157 0.0140
15 N :g500 -0.0020 -0.0017 -0.0564 0.0376 -0.0024 0.1157 0.0140
16 N :g500 -0.0035 0.0019 -0.0909 0.0766 -0.0000 0.2456 0.0633
Orbital 8 9 10 11
1 N :py 0.2992 -1.4051 0.0000 2.2211
2 N :py 1.4434 1.0721 -0.0000 0.6062
3 N :py 0.1925 4.9081 -0.0000 -3.2508
4 N :py -0.1441 0.0497 -0.0000 -0.4469
5 N :dyz 0.0917 1.0975 0.0000 -0.0842
6 N :dyz -0.0262 -5.4259 -0.0000 -1.0457
7 N :dyz 0.9907 0.9111 0.0000 0.5612
8 N :fxxy -0.0042 -0.0265 -0.1179 -0.1563
9 N :fyyy -0.0042 -0.0265 0.0393 -0.1563
10 N :fyzz -0.0026 -0.1316 0.0000 0.1877
11 N :fxxy 0.1841 -0.5290 0.1113 0.4592
12 N :fyyy 0.1841 -0.5290 -0.0371 0.4592
13 N :fyzz -1.2113 -1.1205 0.0000 -0.2521
14 N :g500 0.0522 0.4306 0.3399 0.0829
15 N :g500 0.0522 0.4306 -0.1133 0.0829
16 N :g500 0.1628 0.9064 0.0000 0.3088
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :dxy 0.1717 -0.3649 -0.1403 -0.0000 1.8703 0.6587 -1.7453
2 N :dxy -0.7616 2.4278 1.1713 0.0000 -8.1500 -3.3031 11.5496
3 N :dxy 0.6126 -0.5216 -0.2078 -0.0000 0.6219 0.2307 -0.5701
4 N :fxyz -0.0050 0.0124 -0.0841 0.0000 -0.2292 0.7348 -0.0011
5 N :fxyz -0.0034 -0.2224 0.8134 -0.0000 -0.0108 -0.5970 -0.0299
6 N :g500 0.0727 -0.1865 -0.0537 0.1791 0.7949 0.2643 -1.3159
7 N :g500 0.0727 -0.1865 -0.0537 -0.1791 0.7949 0.2643 -1.3159
8 N :g500 0.0822 -0.2103 -0.0963 -0.0000 1.0715 0.6946 -1.2314
Orbital 8
1 N :dxy -1.7342
2 N :dxy 5.4743
3 N :dxy -0.3476
4 N :fxyz -0.0564
5 N :fxyz -0.1704
6 N :g500 -0.6654
7 N :g500 -0.6654
8 N :g500 -0.0641
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :s 0.7117 -0.0036 0.0460 -0.0446 -0.0791 -0.0000 0.0894
2 N :s 0.0133 0.5477 0.3812 -0.0462 0.0001 -0.0000 0.5271
3 N :s 0.0015 0.0045 1.2244 3.8254 -4.7326 -0.0000 -5.7984
4 N :s 0.0058 -0.0652 16.7714 37.1374 -58.3493 -0.0000 -40.2023
5 N :s -0.0091 -0.1710 27.7404 -82.7735 -10.4531 0.0000 77.2034
6 N :pz -0.0166 0.3970 0.1665 0.1255 0.1196 0.0000 0.2996
7 N :pz 0.0143 -0.0126 -0.2367 4.4895 -1.1808 -0.0000 -8.4102
8 N :pz -0.0131 0.0254 -11.1335 -30.5207 40.8873 0.0000 45.7018
9 N :pz 0.0046 0.0528 -7.4294 15.1155 4.1439 -0.0000 -13.0670
10 N :dxx -0.0015 0.0017 -0.0138 -0.0081 0.0407 0.0483 0.0088
11 N :dyy -0.0015 0.0017 -0.0138 -0.0081 0.0407 -0.0483 0.0088
12 N :dzz 0.0008 0.0012 -0.0289 0.0915 0.0283 -0.0000 -0.1595
13 N :dxx -0.0000 0.0022 -0.0736 0.5718 -0.0380 -0.0762 -1.0799
14 N :dyy -0.0000 0.0022 -0.0736 0.5718 -0.0380 0.0762 -1.0799
15 N :dzz -0.0084 0.0083 0.7750 -0.1681 -1.9057 -0.0000 0.8637
16 N :dxx 0.0013 0.0144 -0.0481 4.9163 -1.8630 1.0192 -7.4163
17 N :dyy 0.0013 0.0144 -0.0481 4.9163 -1.8630 -1.0192 -7.4163
18 N :dzz 0.0022 0.0015 1.3682 6.6150 -6.2929 -0.0000 -8.5037
19 N :fxxz -0.0001 0.0009 0.0217 -0.0290 -0.0406 -0.0113 0.0642
20 N :fyyz -0.0001 0.0009 0.0217 -0.0290 -0.0406 0.0113 0.0642
21 N :fzzz -0.0002 -0.0001 -0.0102 0.0707 -0.0024 -0.0000 -0.1375
22 N :fxxz 0.0025 0.0006 0.4149 2.2217 -1.9433 -0.2652 -3.7706
23 N :fyyz 0.0025 0.0006 0.4149 2.2217 -1.9433 0.2652 -3.7706
24 N :fzzz 0.0025 -0.0000 0.3062 2.1290 -1.6270 -0.0000 -3.7023
25 N :g500 -0.0002 0.0004 -0.0027 -0.0260 0.0175 0.0181 0.0463
26 N :g500 -0.0005 0.0007 -0.0053 -0.0519 0.0350 0.0000 0.0927
27 N :g500 0.0004 -0.0001 -0.0309 0.1423 0.0174 0.0504 -0.2722
28 N :g500 -0.0002 0.0004 -0.0027 -0.0260 0.0175 -0.0181 0.0463
29 N :g500 0.0004 -0.0001 -0.0309 0.1423 0.0174 -0.0504 -0.2722
30 N :g500 0.0006 -0.0004 -0.0259 0.1223 0.0134 -0.0000 -0.2316
Orbital 8 9 10 11 12
1 N :s 0.1989 -0.0759 -0.0000 -0.1005 0.2789
2 N :s 1.2653 -0.1531 -0.0000 -0.4228 0.4683
3 N :s 5.6334 10.4431 -0.0000 9.7107 2.6201
4 N :s 84.6921 54.6989 -0.0000 -36.5503 67.8864
5 N :s 22.8068 -59.8713 0.0000 4.0446 41.6596
6 N :pz 0.1478 0.7188 0.0000 0.1480 0.6940
7 N :pz -0.2393 15.2540 -0.0000 -2.8508 -11.1561
8 N :pz -55.9071 -81.7452 0.0000 12.8665 -17.6674
9 N :pz -5.8286 8.7620 -0.0000 -0.7399 -7.9411
10 N :dxx -0.0559 -0.0544 0.0533 0.0469 -0.1051
11 N :dyy -0.0559 -0.0544 -0.0533 0.0469 -0.1051
12 N :dzz -0.1287 0.2875 0.0000 0.0566 -0.3165
13 N :dxx -0.2400 1.7991 0.0356 -0.1045 -1.7845
14 N :dyy -0.2400 1.7991 -0.0356 -0.1045 -1.7845
15 N :dzz 3.3970 -1.1362 -0.0000 1.8387 6.6380
16 N :dxx 0.7206 9.3047 1.0241 -0.2059 -3.8342
17 N :dyy 0.7206 9.3047 -1.0241 -0.2059 -3.8342
18 N :dzz 6.4243 12.2309 -0.0000 -0.6316 0.0474
19 N :fxxz 0.0846 -0.1020 -0.0499 0.0904 0.2126
20 N :fyyz 0.0846 -0.1020 0.0499 0.0904 0.2126
21 N :fzzz -0.0380 0.2451 -0.0000 -0.0243 -0.2465
22 N :fxxz 2.2195 7.1231 -0.9324 1.2293 -1.3560
23 N :fyyz 2.2195 7.1231 0.9324 1.2293 -1.3560
24 N :fzzz 1.7593 6.9167 -0.0000 -0.5840 -1.9479
25 N :g500 -0.0182 -0.0904 0.0261 0.0400 0.0257
26 N :g500 -0.0363 -0.1808 0.0000 0.0800 0.0514
27 N :g500 -0.1127 0.4575 0.1264 -0.1135 -0.4990
28 N :g500 -0.0182 -0.0904 -0.0261 0.0400 0.0257
29 N :g500 -0.1127 0.4575 -0.1264 -0.1135 -0.4990
30 N :g500 -0.0981 0.3968 0.0000 0.0046 -0.4301
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :px 0.2715 -0.5854 0.6210 -0.7094 -0.0000 0.5328 -0.5861
2 N :px 0.2817 0.5277 -0.3418 -4.2524 -0.0000 -2.6528 4.9523
3 N :px 0.3248 1.0219 17.1848 39.3248 0.0000 -0.3112 -38.2042
4 N :px 2.6486 3.2285 3.1700 0.7835 0.0000 -2.2029 0.0119
5 N :dxz -0.0000 -0.0311 0.0412 0.1626 -0.0000 0.1037 -0.0276
6 N :dxz -0.1162 -0.2884 -2.0958 -4.2124 0.0000 0.7288 2.4157
7 N :dxz -0.6711 -1.6998 -6.1556 -7.2289 -0.0000 2.7436 5.7980
8 N :fxxx 0.0061 0.0098 -0.0269 -0.1322 0.0149 -0.0560 0.1439
9 N :fxyy 0.0061 0.0098 -0.0269 -0.1322 -0.0446 -0.0560 0.1439
10 N :fxzz 0.0151 0.0324 0.1157 0.1584 -0.0000 -0.1154 0.0112
11 N :fxxx 0.0791 0.1256 -0.6946 -2.7326 -0.2422 -0.6488 3.3764
12 N :fxyy 0.0791 0.1256 -0.6946 -2.7326 0.7266 -0.6488 3.3764
13 N :fxzz 0.1590 0.3174 0.0874 -1.6249 -0.0000 -1.7116 2.0497
14 N :g500 0.0012 -0.0026 0.0563 0.1500 0.0205 0.0341 -0.0335
15 N :g500 0.0012 -0.0026 0.0563 0.1500 -0.0616 0.0341 -0.0335
16 N :g500 -0.0059 -0.0175 -0.0097 0.0514 -0.0000 0.0952 0.0254
Orbital 8 9 10
1 N :px -1.3778 -0.0000 0.4369
2 N :px -5.6614 -0.0000 5.6659
3 N :px 6.6522 0.0000 4.1567
4 N :px -1.1509 0.0000 0.5903
5 N :dxz 0.1730 -0.0000 0.8146
6 N :dxz 4.1744 0.0000 -11.9176
7 N :dxz 1.5663 -0.0000 -1.9059
8 N :fxxx -0.0795 0.0682 -0.0799
9 N :fxyy -0.0795 -0.2047 -0.0799
10 N :fxzz -0.3223 -0.0000 0.8746
11 N :fxxx -1.3788 -0.1783 0.1562
12 N :fxyy -1.3788 0.5349 0.1562
13 N :fxzz -2.5635 -0.0000 1.5548
14 N :g500 -0.0062 0.2036 1.0815
15 N :g500 -0.0062 -0.6107 1.0815
16 N :g500 0.1354 -0.0000 0.2655
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :py 0.2715 -0.5854 0.6210 -0.7094 0.0000 0.5328 -0.5861
2 N :py 0.2817 0.5277 -0.3418 -4.2524 -0.0000 -2.6528 4.9523
3 N :py 0.3248 1.0219 17.1848 39.3248 0.0000 -0.3112 -38.2042
4 N :py 2.6486 3.2285 3.1700 0.7835 -0.0000 -2.2029 0.0119
5 N :dyz -0.0000 -0.0311 0.0412 0.1626 -0.0000 0.1037 -0.0276
6 N :dyz -0.1162 -0.2884 -2.0958 -4.2124 0.0000 0.7288 2.4157
7 N :dyz -0.6711 -1.6998 -6.1556 -7.2289 -0.0000 2.7436 5.7980
8 N :fxxy 0.0061 0.0098 -0.0269 -0.1322 -0.0446 -0.0560 0.1439
9 N :fyyy 0.0061 0.0098 -0.0269 -0.1322 0.0149 -0.0560 0.1439
10 N :fyzz 0.0151 0.0324 0.1157 0.1584 -0.0000 -0.1154 0.0112
11 N :fxxy 0.0791 0.1256 -0.6946 -2.7326 0.7266 -0.6488 3.3764
12 N :fyyy 0.0791 0.1256 -0.6946 -2.7326 -0.2422 -0.6488 3.3764
13 N :fyzz 0.1590 0.3174 0.0874 -1.6249 -0.0000 -1.7116 2.0497
14 N :g500 0.0012 -0.0026 0.0563 0.1500 -0.0616 0.0341 -0.0335
15 N :g500 0.0012 -0.0026 0.0563 0.1500 0.0205 0.0341 -0.0335
16 N :g500 -0.0059 -0.0175 -0.0097 0.0514 -0.0000 0.0952 0.0254
Orbital 8 9 10
1 N :py -1.3778 0.0000 0.4369
2 N :py -5.6614 -0.0000 5.6659
3 N :py 6.6522 0.0000 4.1567
4 N :py -1.1509 0.0000 0.5903
5 N :dyz 0.1730 -0.0000 0.8146
6 N :dyz 4.1744 0.0000 -11.9176
7 N :dyz 1.5663 -0.0000 -1.9059
8 N :fxxy -0.0795 -0.2047 -0.0799
9 N :fyyy -0.0795 0.0682 -0.0799
10 N :fyzz -0.3223 -0.0000 0.8746
11 N :fxxy -1.3788 0.5349 0.1562
12 N :fyyy -1.3788 -0.1783 0.1562
13 N :fyzz -2.5635 -0.0000 1.5548
14 N :g500 -0.0062 -0.6107 1.0815
15 N :g500 -0.0062 0.2036 1.0815
16 N :g500 0.1354 -0.0000 0.2655
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :dxy 0.0966 -0.1066 0.0961 0.2911 0.0000 0.1377 0.7841
2 N :dxy -0.1524 -0.0712 1.7657 1.4998 -0.0000 2.2219 -8.7824
3 N :dxy 2.0385 -2.0483 1.1135 1.1669 -0.0000 -0.4607 -0.4533
4 N :fxyz -0.0227 0.0998 -0.1262 -0.2859 0.0000 0.2980 2.1048
5 N :fxyz -0.5305 1.8649 -2.0528 -1.8330 0.0000 0.8334 1.9288
6 N :g500 0.0361 -0.0521 0.0632 -0.0290 0.2439 -0.4112 0.6937
7 N :g500 0.0361 -0.0521 0.0632 -0.0290 -0.2439 -0.4112 0.6937
8 N :g500 0.1007 -0.2527 0.2463 0.8997 0.0000 -0.6275 -0.4166
Orbital 8
1 N :dxy -4.6434
2 N :dxy 23.2405
3 N :dxy -0.6931
4 N :fxyz 0.1352
5 N :fxyz -1.6385
6 N :g500 -2.2960
7 N :g500 -2.2960
8 N :g500 -2.0746
Total CPU time used in SIRIUS : 0.58 seconds
Total wall time used in SIRIUS : 0.31 seconds
Date and time (Linux) : Thu Jan 23 20:25:36 2020
Host name : nazare091.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
NOTE: 1 warnings have been issued.
Check output, result, and error files for "WARNING".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -15.6198
Freezing HF-orbital 71 of symmetry 5 and with orbital energy -15.5110
In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 112
Number of t2 amplitudes : 29693
Total number of amplitudes in ccsd : 29805
Iter. 1: Coupled cluster MP2 energy : -107.9977629326270119
Iter. 1: Coupled cluster CC2 energy : -107.9977404153085843
Iter. 2: Coupled cluster CC2 energy : -107.9988761864236153
Iter. 3: Coupled cluster CC2 energy : -107.9989585371377672
Iter. 4: Coupled cluster CC2 energy : -107.9989357110464283
Iter. 5: Coupled cluster CC2 energy : -107.9989353997679018
Iter. 6: Coupled cluster CC2 energy : -107.9989361089553341
Iter. 7: Coupled cluster CC2 energy : -107.9989361097505167
CC2 energy converged to within 0.10D-07 is -107.998936109751
Final 2-norm of the CC vector function: 3.12524518D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -107.6623185511
Total MP2 energy: -107.9977629326
Total CC2 energy: -107.9989361098
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 29805
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 85
Start vector guessed from diagonal
... selected element no. 28
Start vector guessed from diagonal
... selected element no. 29
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6260478387 17.0356282721
2 0.6427521961 17.4901769591
3 0.7292833971 19.8448107159
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.372888271073663
@@ 1 2 -107.356183913679374
@@ 1 3 -107.269652712668801
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.0356 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4442 %
Double Excitation Contribution : 3.5558 %
||T1||/||T2|| : 5.2080
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.204680 |
| 1 1 | 2 2 | 29 | | -0.210635 |
| 5 5 | 1 1 | 85 | | 0.929830 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 85 28 | 3598 | -0.053174 |
| 5 5 5 5 | 1 1 1 1 | 85 85 | 3655 | 0.053719 |
| 6 5 2 1 | 1 1 1 2 | 57 29 | 16080 | 0.039330 |
| 6 5 2 1 | 2 1 1 2 | 58 29 | 16137 | -0.050542 |
| 7 5 3 1 | 1 1 1 2 | 73 29 | 17112 | 0.039330 |
| 7 5 3 1 | 2 1 1 2 | 74 29 | 17185 | -0.050542 |
| 1 5 5 1 | 1 1 1 2 | 89 29 | 18400 | -0.041209 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.196412
Printed all double excitations greater than 0.037714
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.4902 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2389 %
Double Excitation Contribution : 3.7611 %
||T1||/||T2|| : 5.0585
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.945292 |
| 5 5 | 1 1 | 85 | | -0.207094 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.061107 |
| 5 1 5 1 | 1 1 1 2 | 85 28 | 3598 | 0.058810 |
| 1 6 5 2 | 1 2 1 1 | 89 58 | 18429 | -0.048473 |
| 1 7 5 3 | 1 2 1 1 | 89 74 | 18445 | -0.048473 |
| 1 1 5 5 | 1 1 1 1 | 89 89 | 18460 | -0.044421 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.196203
Printed all double excitations greater than 0.038787
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.8448 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6890 %
Double Excitation Contribution : 4.3110 %
||T1||/||T2|| : 4.7113
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 29 | | 0.938212 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 29 28 | 434 | -0.075830 |
| 5 1 5 1 | 1 2 1 2 | 85 29 | 3599 | 0.050226 |
| 1 6 5 2 | 2 2 1 1 | 90 58 | 18518 | -0.051675 |
| 1 7 5 3 | 2 2 1 1 | 90 74 | 18534 | -0.051675 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9454
Printed all single excitations greater than 0.195641
Printed all double excitations greater than 0.041526
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 59498
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 85
Start vector guessed from diagonal
... selected element no. 28
Start vector guessed from diagonal
... selected element no. 29
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5615771098 15.2812904973
2 0.6260553315 17.0358321632
3 0.7169978207 19.5105031766
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.437358999988575
@@ 1 2 -107.372880778211595
@@ 1 3 -107.281938289055830
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2813 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3398 %
Double Excitation Contribution (+/-): 0.2126 % / 0.4477 %
||T1||/||T2|| : 12.2663
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.690531 |
| 5 5 | 1 1 | 85 | | -0.687933 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.003727 |
| 1 1 1 1 | 1 1 2 1 | 28 1 | (-) 379 | 0.003790 |
| 1 1 1 1 | 4 1 2 1 | 31 1 | (-) 466 | -0.003400 |
| 1 1 1 1 | 5 1 2 1 | 32 1 | (+) 497 | -0.003632 |
| 1 1 1 1 | 1 2 2 1 | 28 2 | (-) 380 | -0.003501 |
| 1 1 1 1 | 1 4 2 1 | 28 4 | (-) 382 | 0.005312 |
| 1 1 1 1 | 5 1 2 2 | 32 28 | (-) 524 | 0.011998 |
| 1 1 1 1 | 6 1 2 2 | 33 28 | (-) 556 | -0.004493 |
| 1 1 1 1 | 9 1 2 2 | 36 28 | (-) 658 | -0.003674 |
| 2 1 2 1 | 1 1 1 1 | 55 1 | (+) 1486 | 0.003441 |
| 2 1 2 1 | 1 1 1 1 | 55 1 | (-) 1486 | 0.003872 |
| 2 1 2 1 | 3 1 1 1 | 57 1 | (-) 1597 | -0.003364 |
| 2 1 2 1 | 1 1 1 2 | 55 28 | (+) 1513 | -0.012011 |
| 2 1 2 1 | 1 1 1 2 | 55 28 | (-) 1513 | -0.010601 |
| 2 1 2 1 | 2 1 1 2 | 56 28 | (+) 1568 | 0.005710 |
| 2 1 2 1 | 2 1 1 2 | 56 28 | (-) 1568 | 0.003940 |
| 2 1 2 1 | 3 1 1 2 | 57 28 | (+) 1624 | 0.007605 |
| 2 1 2 1 | 3 1 1 2 | 57 28 | (-) 1624 | 0.007901 |
| 2 1 2 1 | 6 1 1 2 | 60 28 | (+) 1798 | -0.003591 |
| 2 1 2 1 | 6 1 1 2 | 60 28 | (-) 1798 | -0.003812 |
| 2 1 2 1 | 1 2 1 2 | 55 29 | (+) 1514 | -0.003453 |
| 3 1 3 1 | 1 1 1 1 | 70 1 | (+) 2416 | 0.003441 |
| 3 1 3 1 | 1 1 1 1 | 70 1 | (-) 2416 | 0.003872 |
| 3 1 3 1 | 3 1 1 1 | 72 1 | (-) 2557 | -0.003364 |
| 3 1 3 1 | 1 1 1 2 | 70 28 | (+) 2443 | -0.012011 |
| 3 1 3 1 | 1 1 1 2 | 70 28 | (-) 2443 | -0.010601 |
| 3 1 3 1 | 2 1 1 2 | 71 28 | (+) 2513 | 0.005710 |
| 3 1 3 1 | 2 1 1 2 | 71 28 | (-) 2513 | 0.003940 |
| 3 1 3 1 | 3 1 1 2 | 72 28 | (+) 2584 | 0.007605 |
| 3 1 3 1 | 3 1 1 2 | 72 28 | (-) 2584 | 0.007901 |
| 3 1 3 1 | 6 1 1 2 | 75 28 | (+) 2803 | -0.003591 |
| 3 1 3 1 | 6 1 1 2 | 75 28 | (-) 2803 | -0.003812 |
| 3 1 3 1 | 1 2 1 2 | 70 29 | (+) 2444 | -0.003453 |
| 5 1 5 1 | 1 1 1 1 | 85 1 | (+) 3571 | -0.003550 |
| 5 1 5 1 | 1 1 1 1 | 85 1 | (-) 3571 | -0.003411 |
| 5 1 5 1 | 3 1 1 1 | 87 1 | (+) 3742 | -0.003810 |
| 5 1 5 1 | 6 1 1 1 | 90 1 | (+) 4006 | -0.003519 |
| 5 1 5 1 | 1 1 1 2 | 85 28 | (+) 3598 | 0.013647 |
| 5 1 5 1 | 1 1 1 2 | 85 28 | (-) 3598 | -0.005886 |
| 5 1 5 1 | 2 1 1 2 | 86 28 | (+) 3683 | 0.003451 |
| 5 1 5 1 | 2 1 1 2 | 86 28 | (-) 3683 | 0.007178 |
| 5 1 5 1 | 3 1 1 2 | 87 28 | (+) 3769 | 0.004569 |
| 5 1 5 1 | 3 1 1 2 | 87 28 | (-) 3769 | 0.008916 |
| 5 1 5 1 | 5 1 1 2 | 89 28 | (-) 3944 | 0.007493 |
| 5 1 5 1 | 7 1 1 2 | 91 28 | (-) 4123 | 0.005181 |
| 5 1 5 1 | 1 2 1 2 | 85 29 | (+) 3599 | 0.006494 |
| 5 1 5 1 | 1 4 1 2 | 85 31 | (+) 3601 | -0.005556 |
| 5 1 5 1 | 1 5 1 2 | 85 32 | (-) 3602 | 0.011475 |
| 5 2 5 2 | 1 1 1 1 | 85 55 | (+) 3625 | 0.010466 |
| 5 2 5 2 | 1 1 1 1 | 85 55 | (-) 3625 | -0.009000 |
| 5 2 5 2 | 1 2 1 1 | 85 56 | (+) 3626 | -0.004744 |
| 5 2 5 2 | 1 3 1 1 | 85 57 | (+) 3627 | -0.004864 |
| 5 2 5 2 | 1 3 1 1 | 85 57 | (-) 3627 | 0.005816 |
| 5 3 5 3 | 1 1 1 1 | 85 70 | (+) 3640 | 0.010466 |
| 5 3 5 3 | 1 1 1 1 | 85 70 | (-) 3640 | -0.009000 |
| 5 3 5 3 | 1 2 1 1 | 85 71 | (+) 3641 | -0.004744 |
| 5 3 5 3 | 1 3 1 1 | 85 72 | (+) 3642 | -0.004864 |
| 5 3 5 3 | 1 3 1 1 | 85 72 | (-) 3642 | 0.005816 |
| 5 5 5 5 | 2 1 1 1 | 86 85 | (-) 3740 | -0.007819 |
| 5 5 5 5 | 3 1 1 1 | 87 85 | (-) 3826 | -0.009818 |
| 5 5 5 5 | 5 1 1 1 | 89 85 | (-) 4001 | -0.006811 |
| 5 5 5 5 | 7 1 1 1 | 91 85 | (-) 4180 | -0.004711 |
| 1 2 2 1 | 3 1 1 2 | 33 16 | (-) 6872 | 0.003405 |
| 4 2 3 1 | 1 1 1 2 | 58 16 | (-) 7997 | -0.003405 |
| 6 2 5 1 | 1 1 1 2 | 66 16 | (+) 8489 | -0.004896 |
| 6 2 5 1 | 1 1 1 2 | 66 16 | (-) 8489 | -0.003806 |
| 6 2 5 1 | 2 1 1 2 | 67 16 | (-) 8555 | 0.004706 |
| 6 1 5 2 | 1 1 1 1 | 66 31 | (+) 8504 | -0.004936 |
| 6 1 5 2 | 1 1 1 1 | 66 31 | (-) 8504 | 0.005835 |
| 6 1 5 2 | 2 1 1 1 | 67 31 | (+) 8570 | 0.007410 |
| 6 1 5 2 | 2 1 1 1 | 67 31 | (-) 8570 | -0.005590 |
| 6 1 5 2 | 3 1 1 1 | 68 31 | (+) 8637 | -0.004399 |
| 6 6 5 5 | 2 1 1 1 | 67 66 | (-) 8605 | 0.003850 |
| 4 3 2 1 | 1 1 1 2 | 31 16 | (-) 10130 | -0.003405 |
| 1 3 3 1 | 3 1 1 2 | 41 16 | (-) 10485 | -0.003405 |
| 7 3 5 1 | 1 1 1 2 | 66 16 | (+) 11810 | -0.004896 |
| 7 3 5 1 | 1 1 1 2 | 66 16 | (-) 11810 | -0.003806 |
| 7 3 5 1 | 2 1 1 2 | 67 16 | (-) 11876 | 0.004706 |
| 7 1 5 3 | 1 1 1 1 | 66 39 | (+) 11833 | -0.004936 |
| 7 1 5 3 | 1 1 1 1 | 66 39 | (-) 11833 | 0.005835 |
| 7 1 5 3 | 2 1 1 1 | 67 39 | (+) 11899 | 0.007410 |
| 7 1 5 3 | 2 1 1 1 | 67 39 | (-) 11899 | -0.005590 |
| 7 1 5 3 | 3 1 1 1 | 68 39 | (+) 11966 | -0.004399 |
| 7 7 5 5 | 2 1 1 1 | 67 66 | (-) 11926 | 0.003850 |
| 5 5 1 1 | 2 1 2 2 | 30 29 | (-) 14919 | -0.004879 |
| 5 5 1 1 | 3 1 2 2 | 31 29 | (-) 14949 | -0.003451 |
| 5 5 1 1 | 5 1 2 2 | 33 29 | (-) 15012 | -0.006395 |
| 5 5 1 1 | 7 1 2 2 | 35 29 | (-) 15079 | -0.005530 |
| 6 5 2 1 | 1 1 1 1 | 57 1 | (-) 16052 | -0.003267 |
| 6 5 2 1 | 2 1 1 1 | 58 1 | (-) 16109 | 0.004796 |
| 6 5 2 1 | 1 1 1 2 | 57 29 | (+) 16080 | -0.004888 |
| 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 16080 | -0.008792 |
| 6 5 2 1 | 2 1 1 2 | 58 29 | (+) 16137 | 0.008128 |
| 6 5 2 1 | 2 1 1 2 | 58 29 | (-) 16137 | 0.012606 |
| 6 5 2 1 | 3 1 1 2 | 59 29 | (+) 16195 | -0.004649 |
| 6 5 2 1 | 3 1 1 2 | 59 29 | (-) 16195 | -0.005535 |
| 6 5 2 1 | 4 1 1 2 | 60 29 | (-) 16254 | 0.003402 |
| 7 5 3 1 | 1 1 1 1 | 73 1 | (-) 17084 | -0.003267 |
| 7 5 3 1 | 2 1 1 1 | 74 1 | (-) 17157 | 0.004796 |
| 7 5 3 1 | 1 1 1 2 | 73 29 | (+) 17112 | -0.004888 |
| 7 5 3 1 | 1 1 1 2 | 73 29 | (-) 17112 | -0.008792 |
| 7 5 3 1 | 2 1 1 2 | 74 29 | (+) 17185 | 0.008128 |
| 7 5 3 1 | 2 1 1 2 | 74 29 | (-) 17185 | 0.012606 |
| 7 5 3 1 | 3 1 1 2 | 75 29 | (+) 17259 | -0.004649 |
| 7 5 3 1 | 3 1 1 2 | 75 29 | (-) 17259 | -0.005535 |
| 7 5 3 1 | 4 1 1 2 | 76 29 | (-) 17334 | 0.003402 |
| 1 5 5 1 | 1 1 1 2 | 89 29 | (-) 18400 | 0.004950 |
| 1 5 5 1 | 2 1 1 2 | 90 29 | (-) 18489 | -0.003911 |
| 1 5 5 1 | 4 1 1 2 | 92 29 | (-) 18670 | 0.005065 |
| 1 5 5 1 | 5 1 1 2 | 93 29 | (-) 18762 | -0.006803 |
| 1 5 5 1 | 8 1 1 2 | 96 29 | (-) 19044 | 0.003908 |
| 1 5 5 1 | 1 2 1 2 | 89 30 | (-) 18401 | -0.004666 |
| 1 5 5 1 | 1 3 1 2 | 89 31 | (-) 18402 | -0.003659 |
| 1 5 5 1 | 1 5 1 2 | 89 33 | (-) 18404 | -0.006912 |
| 1 5 5 1 | 1 7 1 2 | 89 35 | (-) 18406 | -0.005964 |
| 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.008709 |
| 1 6 5 2 | 1 2 1 1 | 89 58 | (-) 18429 | 0.012540 |
| 1 6 5 2 | 1 3 1 1 | 89 59 | (-) 18430 | -0.005481 |
| 1 6 5 2 | 1 4 1 1 | 89 60 | (-) 18431 | 0.003405 |
| 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.008709 |
| 1 7 5 3 | 1 2 1 1 | 89 74 | (-) 18445 | 0.012540 |
| 1 7 5 3 | 1 3 1 1 | 89 75 | (-) 18446 | -0.005481 |
| 1 7 5 3 | 1 4 1 1 | 89 76 | (-) 18447 | 0.003405 |
| 1 1 5 5 | 2 1 1 1 | 90 89 | (-) 18549 | 0.003338 |
| 1 1 5 5 | 4 1 1 1 | 92 89 | (-) 18730 | -0.005233 |
| 1 1 5 5 | 5 1 1 1 | 93 89 | (-) 18822 | 0.007113 |
| 1 1 5 5 | 8 1 1 1 | 96 89 | (-) 19104 | -0.004150 |
| 5 6 2 1 | 1 1 1 2 | 33 17 | (-) 21670 | 0.004662 |
| 5 6 2 1 | 1 2 1 2 | 33 18 | (-) 21671 | -0.005415 |
| 5 7 3 1 | 1 1 1 2 | 41 17 | (-) 25448 | 0.004662 |
| 5 7 3 1 | 1 2 1 2 | 41 18 | (-) 25449 | -0.005415 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.199339
Printed all double excitations greater than 0.003250
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0358 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5535 %
Double Excitation Contribution (+/-): 0.4204 % / 1.0261 %
||T1||/||T2|| : 8.2543
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.679929 |
| 1 1 | 2 2 | 29 | | -0.297277 |
| 5 5 | 1 1 | 85 | | 0.649727 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 85 28 | (-) 3598 | 0.036416 |
| 1 5 5 1 | 1 1 1 2 | 89 29 | (-) 18400 | -0.024682 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.198548
Printed all double excitations greater than 0.024054
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.5105 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5846 %
Double Excitation Contribution (+/-): 0.4016 % / 1.0137 %
||T1||/||T2|| : 8.3458
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 29 | | 0.932186 |
| 5 5 | 1 1 | 85 | | 0.259863 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 29 28 | (-) 434 | 0.027894 |
| 5 1 5 1 | 1 2 1 2 | 85 29 | (-) 3599 | 0.028048 |
| 1 6 5 2 | 2 2 1 1 | 90 58 | (-) 18518 | 0.025658 |
| 1 7 5 3 | 2 2 1 1 | 90 74 | (-) 18534 | 0.025658 |
| 1 1 5 5 | 2 1 1 1 | 90 89 | (-) 18549 | 0.024475 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.198580
Printed all double excitations greater than 0.023794
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27720
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 66
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 31
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6145983386 16.7240715257
2 0.6304828895 17.1563121444
3 0.8593537447 23.3842049181
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.384337771178750
@@ 2 2 -107.368453220235239
@@ 2 3 -107.139582365093531
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.7241 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5336 %
Double Excitation Contribution : 3.4664 %
||T1||/||T2|| : 5.2772
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.234708 |
| 6 5 | 1 1 | 66 | | 0.934844 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 3 7 2 1 | 18 91 | 7308 | -0.051211 |
| 6 5 5 5 | 10 7 1 1 | 75 91 | 7365 | 0.040433 |
| 6 5 1 1 | 5 24 1 1 | 5 24 | 15360 | -0.047220 |
| 6 5 1 1 | 4 24 2 1 | 20 24 | 15375 | -0.046296 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.046873 |
| 2 5 5 1 | 4 23 1 1 | 72 23 | 15344 | -0.049027 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.196503
Printed all double excitations greater than 0.037236
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1563 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1221 %
Double Excitation Contribution : 3.8779 %
||T1||/||T2|| : 4.9787
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.938362 |
| 6 5 | 1 1 | 66 | | -0.240341 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 22 1 1 | 7 22 | 1708 | -0.076553 |
| 4 1 3 1 | 7 22 1 1 | 64 22 | 1765 | 0.043878 |
| 6 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.039580 |
| 6 1 1 5 | 9 8 1 1 | 9 96 | 21340 | -0.049889 |
| 6 1 1 5 | 8 8 2 1 | 24 96 | 21355 | -0.041249 |
| 2 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.039874 |
| 2 1 5 5 | 8 7 1 1 | 76 95 | 21324 | -0.049772 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.196084
Printed all double excitations greater than 0.039385
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.3842 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6495 %
Double Excitation Contribution : 3.3505 %
||T1||/||T2|| : 5.3708
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.963906 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 16 1 2 | 13 43 | 3415 | -0.058463 |
| 2 1 1 1 | 13 16 2 2 | 28 43 | 3430 | -0.047420 |
| 1 1 2 1 | 13 16 1 2 | 43 43 | 3445 | 0.045836 |
| 6 1 5 1 | 2 15 1 2 | 67 42 | 3388 | -0.057140 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.196621
Printed all double excitations greater than 0.036609
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 55359
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 66
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 31
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5376729826 14.6308261100
2 0.6212224093 16.9043216596
3 0.8478862067 23.0721573370
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.461263127109817
@@ 2 2 -107.377713700440950
@@ 2 3 -107.151049903043670
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.6308 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2491 %
Double Excitation Contribution (+/-): 0.1856 % / 0.5653 %
||T1||/||T2|| : 11.4966
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 66 | | 0.914483 |
| 6 5 | 2 1 | 67 | | -0.349018 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.017861 |
| 6 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | 0.021838 |
| 6 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.017828 |
| 2 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | 0.020040 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.199248
Printed all double excitations greater than 0.017331
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9043 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7758 %
Double Excitation Contribution (+/-): 0.3371 % / 0.8871 %
||T1||/||T2|| : 8.9827
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.969972 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | 0.026417 |
| 4 1 3 1 | 7 22 1 1 | 64 22 | (-) 1765 | -0.022998 |
| 6 1 1 5 | 9 8 1 1 | 9 96 | (-) 21340 | 0.025285 |
| 6 1 1 5 | 8 8 2 1 | 24 96 | (-) 21355 | 0.022194 |
| 2 1 5 5 | 8 7 1 1 | 76 95 | (-) 21324 | 0.025115 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.198772
Printed all double excitations greater than 0.022128
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.0722 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8595 %
Double Excitation Contribution (+/-): 0.3568 % / 0.7836 %
||T1||/||T2|| : 9.3103
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.927265 |
| 6 5 | 2 1 | 67 | | 0.262303 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 16 1 2 | 13 43 | (-) 3415 | 0.024160 |
| 2 1 1 1 | 13 16 2 2 | 28 43 | (-) 3430 | 0.022552 |
| 1 1 2 1 | 13 16 1 2 | 43 43 | (-) 3445 | -0.021689 |
| 6 1 5 1 | 2 15 1 2 | 67 42 | (-) 3388 | 0.023867 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.198856
Printed all double excitations greater than 0.021359
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27720
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 66
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 39
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6145983386 16.7240715257
2 0.6304828895 17.1563121444
3 0.8593537447 23.3842049181
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.384337771178693
@@ 3 2 -107.368453220234770
@@ 3 3 -107.139582365093489
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.7241 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5336 %
Double Excitation Contribution : 3.4664 %
||T1||/||T2|| : 5.2772
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.234708 |
| 7 5 | 1 1 | 66 | | 0.934844 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 3 7 2 1 | 18 91 | 7308 | -0.051211 |
| 7 5 5 5 | 10 7 1 1 | 75 91 | 7365 | 0.040433 |
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.046873 |
| 7 5 1 1 | 5 24 1 1 | 5 24 | 15360 | -0.049027 |
| 7 5 1 1 | 4 24 2 1 | 20 24 | 15375 | -0.046296 |
| 3 5 5 1 | 4 23 1 1 | 72 23 | 15344 | -0.047220 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.196503
Printed all double excitations greater than 0.037236
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1563 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1221 %
Double Excitation Contribution : 3.8779 %
||T1||/||T2|| : 4.9787
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.938362 |
| 7 5 | 1 1 | 66 | | -0.240341 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 22 1 1 | 7 22 | 1708 | -0.076553 |
| 1 1 3 1 | 26 22 1 1 | 64 22 | 1765 | 0.043878 |
| 7 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.039874 |
| 7 1 1 5 | 9 8 1 1 | 9 96 | 21340 | -0.049772 |
| 7 1 1 5 | 8 8 2 1 | 24 96 | 21355 | -0.041249 |
| 3 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.039580 |
| 3 1 5 5 | 8 7 1 1 | 76 95 | 21324 | -0.049889 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.196084
Printed all double excitations greater than 0.039385
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.3842 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6495 %
Double Excitation Contribution : 3.3505 %
||T1||/||T2|| : 5.3708
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | 0.963906 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 27 2 2 | 18 54 | 4311 | -0.047420 |
| 4 1 2 1 | 3 27 1 2 | 33 54 | 4326 | -0.058463 |
| 1 1 3 1 | 10 27 1 2 | 48 54 | 4341 | 0.045836 |
| 7 1 5 1 | 7 26 1 2 | 72 53 | 4284 | -0.057140 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.196621
Printed all double excitations greater than 0.036609
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 55359
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 66
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 39
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5376729826 14.6308261100
2 0.6212224093 16.9043216596
3 0.8478862067 23.0721573370
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.461263127109802
@@ 3 2 -107.377713700440509
@@ 3 3 -107.151049903043642
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.6308 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2491 %
Double Excitation Contribution (+/-): 0.1856 % / 0.5653 %
||T1||/||T2|| : 11.4966
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 66 | | 0.914483 |
| 7 5 | 2 1 | 67 | | -0.349018 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.017861 |
| 7 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | 0.020040 |
| 7 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.017828 |
| 3 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | 0.021838 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.199248
Printed all double excitations greater than 0.017331
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9043 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7758 %
Double Excitation Contribution (+/-): 0.3371 % / 0.8871 %
||T1||/||T2|| : 8.9827
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.969972 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | 0.026417 |
| 1 1 3 1 | 26 22 1 1 | 64 22 | (-) 1765 | -0.022998 |
| 7 1 1 5 | 9 8 1 1 | 9 96 | (-) 21340 | 0.025115 |
| 7 1 1 5 | 8 8 2 1 | 24 96 | (-) 21355 | 0.022194 |
| 3 1 5 5 | 8 7 1 1 | 76 95 | (-) 21324 | 0.025285 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.198772
Printed all double excitations greater than 0.022128
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.0722 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8595 %
Double Excitation Contribution (+/-): 0.3568 % / 0.7836 %
||T1||/||T2|| : 9.3103
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | 0.927265 |
| 7 5 | 2 1 | 67 | | 0.262303 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 27 2 2 | 18 54 | (-) 4311 | 0.022552 |
| 4 1 2 1 | 3 27 1 2 | 33 54 | (-) 4326 | 0.024160 |
| 1 1 3 1 | 10 27 1 2 | 48 54 | (-) 4341 | -0.021689 |
| 7 1 5 1 | 7 26 1 2 | 72 53 | (-) 4284 | 0.023867 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.198856
Printed all double excitations greater than 0.021359
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 25992
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 32
Start vector guessed from diagonal
... selected element no. 9
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8691058132 23.6495722034
2 0.8736137889 23.7722404609
3 1.0112199906 27.5166956855
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.129830296503727
@@ 4 2 -107.125322320849037
@@ 4 3 -106.987716119132401
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.6496 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7276 %
Double Excitation Contribution : 3.2724 %
||T1||/||T2|| : 5.4368
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.690867 |
| 3 2 | 1 1 | 17 | | 0.690867 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 8 2 2 | 11 35 | 8408 | -0.042072 |
| 3 1 2 1 | 10 8 1 2 | 26 35 | 8423 | -0.039135 |
| 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | -0.042356 |
| 3 2 2 2 | 1 12 1 1 | 17 66 | 10088 | -0.039135 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | -0.042356 |
| 2 2 3 2 | 1 12 1 1 | 32 66 | 10103 | -0.042072 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.196700
Printed all double excitations greater than 0.036180
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.7722 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7801 %
Double Excitation Contribution : 3.2199 %
||T1||/||T2|| : 5.4824
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | -0.691934 |
| 3 2 | 1 1 | 17 | | 0.691934 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 8 2 2 | 11 35 | 8408 | -0.037085 |
| 3 1 2 1 | 10 8 1 2 | 26 35 | 8423 | -0.037085 |
| 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | -0.042427 |
| 3 2 2 2 | 1 12 1 1 | 17 66 | 10088 | 0.037085 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | 0.042427 |
| 2 2 3 2 | 1 12 1 1 | 32 66 | 10103 | 0.037085 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.196754
Printed all double excitations greater than 0.035888
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.5167 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4456 %
Double Excitation Contribution : 3.5544 %
||T1||/||T2|| : 5.2091
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 9 | | 0.977458 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 6 18 1 1 | 6 18 | 7485 | -0.053520 |
| 8 1 1 5 | 1 13 2 1 | 9 101 | 25107 | -0.041909 |
| 6 1 3 5 | 2 12 1 1 | 34 100 | 25076 | -0.047902 |
| 4 1 5 5 | 2 12 1 1 | 50 100 | 25092 | -0.047902 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.196413
Printed all double excitations greater than 0.037706
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 51930
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 32
Start vector guessed from diagonal
... selected element no. 9
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8607797439 23.4230083327
2 0.8746690552 23.8009557187
3 0.9962274191 27.1087270605
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.138156365802701
@@ 4 2 -107.124267054510454
@@ 4 3 -107.002708690692259
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.4230 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9433 %
Double Excitation Contribution (+/-): 0.3189 % / 0.7378 %
||T1||/||T2|| : 9.6764
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.695286 |
| 3 2 | 1 1 | 17 | | 0.695286 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | 0.020940 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | 0.020940 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.198940
Printed all double excitations greater than 0.020559
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.8010 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8576 %
Double Excitation Contribution (+/-): 0.3341 % / 0.8083 %
||T1||/||T2|| : 9.3025
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | -0.699402 |
| 3 2 | 1 1 | 17 | | 0.699402 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | 0.021462 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | -0.021462 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.198854
Printed all double excitations greater than 0.021376
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.1087 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9739 %
Double Excitation Contribution (+/-): 0.2575 % / 0.7686 %
||T1||/||T2|| : 9.8211
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 9 | | 0.984635 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 6 18 1 1 | 6 18 | (-) 7485 | 0.021685 |
| 8 1 1 5 | 1 13 2 1 | 9 101 | (-) 25107 | 0.020654 |
| 6 1 3 5 | 2 12 1 1 | 34 100 | (-) 25076 | 0.023763 |
| 4 1 5 5 | 2 12 1 1 | 50 100 | (-) 25092 | 0.023763 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.198971
Printed all double excitations greater than 0.020260
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 29465
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 89
Start vector guessed from diagonal
... selected element no. 29
Start vector guessed from diagonal
... selected element no. 90
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6013690899 16.3640853565
2 0.6333970831 17.2356113848
3 0.7116149702 19.3640283646
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -107.397567019879091
@@ 5 2 -107.365539026683862
@@ 5 3 -107.287321139516180
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.3641 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4698 %
Double Excitation Contribution : 3.5302 %
||T1||/||T2|| : 5.2275
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 89 | | 0.877380 |
| 5 1 | 1 2 | 29 | | -0.405532 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | 0.050153 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | 6412 | -0.040439 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | 8204 | -0.040439 |
| 5 5 1 5 | 23 3 2 1 | 51 87 | 9941 | 0.053808 |
| 1 5 5 5 | 21 2 1 1 | 109 86 | 9884 | -0.087437 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.196438
Printed all double excitations greater than 0.037578
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2356 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6078 %
Double Excitation Contribution : 4.3922 %
||T1||/||T2|| : 4.6656
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 89 | | 0.386754 |
| 1 5 | 2 1 | 90 | | -0.326392 |
| 5 1 | 1 2 | 29 | | 0.831129 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | 0.073135 |
| 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | -0.051291 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | 6469 | -0.047661 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | 8261 | -0.047661 |
| 1 5 5 5 | 21 2 1 1 | 109 86 | 9884 | -0.043558 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.195559
Printed all double excitations greater than 0.041915
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.3640 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0667 %
Double Excitation Contribution : 3.9333 %
||T1||/||T2|| : 4.9421
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 2 1 | 90 | | 0.919791 |
| 5 1 | 1 2 | 29 | | 0.282245 |
+-----------------------------------------------------------------------------+
| 7 2 3 2 | 16 2 1 1 | 88 56 | 6413 | -0.050331 |
| 1 2 5 2 | 3 1 1 1 | 91 55 | 6301 | 0.040730 |
| 5 3 1 3 | 15 2 2 1 | 43 71 | 8093 | 0.040730 |
| 5 3 1 3 | 12 3 2 1 | 40 72 | 8205 | -0.050331 |
| 5 5 1 5 | 20 4 2 1 | 48 88 | 10053 | 0.069297 |
| 1 5 5 5 | 22 2 1 1 | 110 86 | 9885 | -0.049214 |
| 1 5 5 5 | 18 3 1 1 | 106 87 | 9996 | -0.054049 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.196027
Printed all double excitations greater than 0.039665
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 58815
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 89
Start vector guessed from diagonal
... selected element no. 29
Start vector guessed from diagonal
... selected element no. 90
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5576179073 15.1735551178
2 0.6291253937 17.1193728040
3 0.7033624421 19.1394656514
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -107.441318202452493
@@ 5 2 -107.369810716059959
@@ 5 3 -107.295573667631032
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.1736 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3454 %
Double Excitation Contribution (+/-): 0.1786 % / 0.4760 %
||T1||/||T2|| : 12.3197
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 89 | | 0.839831 |
| 5 1 | 1 2 | 29 | | -0.502064 |
+-----------------------------------------------------------------------------+
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.017118 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.017118 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.199344
Printed all double excitations greater than 0.016181
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1194 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6132 %
Double Excitation Contribution (+/-): 0.3827 % / 1.0041 %
||T1||/||T2|| : 8.4327
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 89 | | 0.488331 |
| 1 5 | 2 1 | 90 | | -0.395794 |
| 5 1 | 1 2 | 29 | | 0.760522 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 3 1 1 2 | 59 28 | (-) 3164 | 0.032328 |
| 5 5 1 5 | 23 3 2 1 | 51 87 | (-) 9941 | -0.029370 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.198608
Printed all double excitations greater than 0.023552
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.1395 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6947 %
Double Excitation Contribution (+/-): 0.3566 % / 0.9487 %
||T1||/||T2|| : 8.6955
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 2 1 | 90 | | 0.902623 |
| 5 1 | 1 2 | 29 | | 0.356343 |
+-----------------------------------------------------------------------------+
| 7 2 3 2 | 16 2 1 1 | 88 56 | (-) 6413 | -0.024752 |
| 5 3 1 3 | 12 3 2 1 | 40 72 | (-) 8205 | -0.024752 |
| 1 5 5 5 | 18 3 1 1 | 106 87 | (-) 9996 | 0.032151 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.198690
Printed all double excitations greater than 0.022850
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27712
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 69
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 33
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5919751100 16.1084621606
2 0.6216558391 16.9161158854
3 0.8884967870 24.1772274414
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -107.406960999764607
@@ 6 2 -107.377280270602398
@@ 6 3 -107.110439322714427
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1085 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3327 %
Double Excitation Contribution : 3.6673 %
||T1||/||T2|| : 5.1252
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 69 | | 0.659603 |
| 6 1 | 1 2 | 17 | | 0.702666 |
+-----------------------------------------------------------------------------+
| 5 4 1 3 | 14 6 1 1 | 14 63 | 7144 | -0.040792 |
| 6 4 2 3 | 8 6 1 1 | 64 63 | 7194 | -0.047568 |
| 2 1 5 1 | 9 22 1 1 | 77 22 | 11135 | -0.040366 |
| 6 5 1 5 | 8 9 1 1 | 8 93 | 16959 | -0.043865 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.196298
Printed all double excitations greater than 0.038301
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9161 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5918 %
Double Excitation Contribution : 3.4082 %
||T1||/||T2|| : 5.3236
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 69 | | 0.722312 |
| 6 1 | 1 2 | 17 | | -0.625449 |
| 6 1 | 2 2 | 18 | | 0.210651 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | -0.040742 |
| 5 1 1 2 | 5 11 2 1 | 33 41 | 4633 | -0.038472 |
| 6 1 2 2 | 8 22 1 1 | 64 52 | 5929 | -0.038935 |
| 7 1 3 2 | 11 11 1 1 | 83 41 | 4683 | 0.039110 |
| 5 4 1 3 | 14 6 1 1 | 14 63 | 7144 | -0.039437 |
| 6 5 1 5 | 8 9 1 1 | 8 93 | 16959 | -0.042010 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.196562
Printed all double excitations greater than 0.036923
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.1772 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1824 %
Double Excitation Contribution : 3.8176 %
||T1||/||T2|| : 5.0194
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 33 | | 0.968304 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 2 18 1 2 | 2 45 | 12969 | -0.051280 |
| 6 1 1 1 | 1 18 2 2 | 17 45 | 12984 | 0.067907 |
| 6 1 1 1 | 3 18 2 2 | 19 45 | 12986 | 0.043865 |
| 5 1 2 1 | 11 17 1 2 | 43 44 | 12927 | -0.062857 |
| 2 1 5 1 | 2 17 1 2 | 70 44 | 12954 | -0.058547 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.196145
Printed all double excitations greater than 0.039077
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 55341
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 69
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 33
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5568023461 15.1513625692
2 0.6091318227 16.5753200614
3 0.8785128155 23.9055497570
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -107.442133763631801
@@ 6 2 -107.389804287071314
@@ 6 3 -107.120423294210553
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.1514 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1289 %
Double Excitation Contribution (+/-): 0.2312 % / 0.6399 %
||T1||/||T2|| : 10.6677
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 69 | | 0.270345 |
| 6 1 | 1 2 | 17 | | 0.891949 |
| 6 1 | 2 2 | 18 | | -0.335324 |
+-----------------------------------------------------------------------------+
| 7 1 3 2 | 11 11 1 1 | 83 41 | (-) 4683 | -0.019536 |
| 1 1 5 2 | 26 22 1 1 | 114 52 | (-) 5979 | -0.021500 |
| 2 1 5 1 | 9 22 1 1 | 77 22 | (-) 11135 | 0.020440 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.199127
Printed all double excitations greater than 0.018666
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5753 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9608 %
Double Excitation Contribution (+/-): 0.2591 % / 0.7801 %
||T1||/||T2|| : 9.7587
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 69 | | 0.949098 |
| 6 1 | 1 2 | 17 | | -0.231563 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 11 2 1 | 33 41 | (-) 4633 | -0.024275 |
| 6 1 2 2 | 8 22 1 1 | 64 52 | (-) 5929 | -0.024337 |
| 6 5 1 5 | 8 9 1 1 | 8 93 | (-) 16959 | 0.029881 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.198958
Printed all double excitations greater than 0.020388
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.9055 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7113 %
Double Excitation Contribution (+/-): 0.4048 % / 0.8839 %
||T1||/||T2|| : 8.7520
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 33 | | 0.880356 |
| 6 1 | 2 2 | 18 | | -0.399762 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 2 18 1 2 | 2 45 | (-) 12969 | 0.023088 |
| 6 1 1 1 | 1 18 2 2 | 17 45 | (-) 12984 | -0.024155 |
| 5 1 2 1 | 11 17 1 2 | 43 44 | (+) 12927 | -0.025419 |
| 5 1 2 1 | 11 17 1 2 | 43 44 | (-) 12927 | 0.028552 |
| 2 1 5 1 | 2 17 1 2 | 70 44 | (-) 12954 | 0.026648 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.198707
Printed all double excitations greater than 0.022704
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27712
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 69
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 41
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5919751100 16.1084621606
2 0.6216558391 16.9161158854
3 0.8884967870 24.1772274414
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -107.406960999764379
@@ 7 2 -107.377280270602114
@@ 7 3 -107.110439322714413
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1085 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3327 %
Double Excitation Contribution : 3.6673 %
||T1||/||T2|| : 5.1252
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 69 | | 0.659603 |
| 7 1 | 1 2 | 17 | | 0.702666 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 14 25 1 1 | 14 63 | 7144 | -0.040792 |
| 6 1 2 3 | 8 25 1 1 | 64 63 | 7194 | -0.047568 |
| 3 1 5 1 | 9 22 1 1 | 77 22 | 15617 | -0.040366 |
| 7 5 1 5 | 8 9 1 1 | 8 93 | 21441 | -0.043865 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.196298
Printed all double excitations greater than 0.038301
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9161 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5918 %
Double Excitation Contribution : 3.4082 %
||T1||/||T2|| : 5.3236
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 69 | | 0.722312 |
| 7 1 | 1 2 | 17 | | -0.625449 |
| 7 1 | 2 2 | 18 | | 0.210651 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 5 3 2 1 | 33 41 | 4633 | -0.038935 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | -0.040742 |
| 5 1 1 3 | 14 25 1 1 | 14 63 | 7144 | -0.039437 |
| 6 1 2 3 | 8 14 1 1 | 64 52 | 5929 | -0.038472 |
| 1 1 5 3 | 26 14 1 1 | 114 52 | 5979 | 0.039110 |
| 7 5 1 5 | 8 9 1 1 | 8 93 | 21441 | -0.042010 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.196562
Printed all double excitations greater than 0.036923
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.1772 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1824 %
Double Excitation Contribution : 3.8176 %
||T1||/||T2|| : 5.0194
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 41 | | 0.968304 |
+-----------------------------------------------------------------------------+
| 7 2 1 2 | 10 1 2 1 | 26 55 | 18305 | -0.062857 |
| 7 2 1 2 | 2 2 1 1 | 2 56 | 18364 | 0.043865 |
| 5 2 3 2 | 13 1 1 1 | 53 55 | 18332 | -0.051280 |
| 5 2 3 2 | 28 1 1 1 | 68 55 | 18347 | -0.058547 |
| 3 2 5 2 | 15 1 1 1 | 83 55 | 18362 | 0.067907 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.196145
Printed all double excitations greater than 0.039077
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 55341
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 69
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 41
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5568023461 15.1513625692
2 0.6091318227 16.5753200615
3 0.8785128155 23.9055497570
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -107.442133763631773
@@ 7 2 -107.389804287070859
@@ 7 3 -107.120423294210426
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.1514 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1289 %
Double Excitation Contribution (+/-): 0.2312 % / 0.6399 %
||T1||/||T2|| : 10.6677
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 69 | | 0.270345 |
| 7 1 | 1 2 | 17 | | 0.891949 |
| 7 1 | 2 2 | 18 | | -0.335324 |
+-----------------------------------------------------------------------------+
| 7 1 3 3 | 11 3 1 1 | 83 41 | (-) 4683 | -0.021500 |
| 1 1 5 3 | 26 14 1 1 | 114 52 | (-) 5979 | -0.019536 |
| 3 1 5 1 | 9 22 1 1 | 77 22 | (-) 15617 | 0.020440 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.199127
Printed all double excitations greater than 0.018666
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5753 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9608 %
Double Excitation Contribution (+/-): 0.2591 % / 0.7801 %
||T1||/||T2|| : 9.7587
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 69 | | 0.949098 |
| 7 1 | 1 2 | 17 | | -0.231563 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 5 3 2 1 | 33 41 | (-) 4633 | -0.024337 |
| 6 1 2 3 | 8 14 1 1 | 64 52 | (-) 5929 | -0.024275 |
| 7 5 1 5 | 8 9 1 1 | 8 93 | (-) 21441 | 0.029881 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.198958
Printed all double excitations greater than 0.020388
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.9055 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7113 %
Double Excitation Contribution (+/-): 0.4048 % / 0.8839 %
||T1||/||T2|| : 8.7520
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 41 | | 0.880356 |
| 7 1 | 2 2 | 18 | | -0.399762 |
+-----------------------------------------------------------------------------+
| 7 2 1 2 | 10 1 2 1 | 26 55 | (+) 18305 | -0.025419 |
| 7 2 1 2 | 10 1 2 1 | 26 55 | (-) 18305 | 0.028552 |
| 5 2 3 2 | 13 1 1 1 | 53 55 | (-) 18332 | 0.023088 |
| 5 2 3 2 | 28 1 1 1 | 68 55 | (-) 18347 | 0.026648 |
| 3 2 5 2 | 15 1 1 1 | 83 55 | (-) 18362 | -0.024155 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.198707
Printed all double excitations greater than 0.022704
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 25984
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 49
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8264992664 22.4901890861
2 0.8305932484 22.6015920057
3 0.9899889052 26.9389684644
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -107.172436843391580
@@ 8 2 -107.168342861304836
@@ 8 3 -107.008947204500515
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.4902 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5107 %
Double Excitation Contribution : 2.4893 %
||T1||/||T2|| : 6.2588
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | -0.651046 |
| 6 3 | 2 1 | 34 | | 0.247601 |
| 7 2 | 1 1 | 17 | | 0.651046 |
| 7 2 | 2 1 | 18 | | -0.247601 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | -0.006368 |
| 5 3 1 2 | 8 11 2 1 | 36 27 | 3026 | -0.006750 |
| 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | -0.007172 |
| 5 3 1 2 | 6 12 1 1 | 6 28 | 3111 | 0.008205 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | -0.008341 |
| 5 2 1 3 | 22 4 2 1 | 50 35 | 3960 | -0.008205 |
| 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | 0.006368 |
| 1 2 5 3 | 7 3 1 1 | 95 34 | 3890 | 0.006750 |
| 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | 0.007172 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | 0.008341 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | 6211 | 0.006795 |
| 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | 0.006377 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | -0.013408 |
| 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | -0.012498 |
| 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | -0.010766 |
| 6 3 1 1 | 16 3 2 2 | 32 18 | 7653 | -0.008576 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | -0.013408 |
| 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | -0.012498 |
| 5 3 2 1 | 3 2 1 2 | 35 17 | 7573 | 0.010407 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | -0.008411 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | 0.013652 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | -0.010766 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | 0.011164 |
| 2 4 5 2 | 12 5 1 1 | 80 35 | 9112 | -0.007841 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | 0.011164 |
| 6 1 1 3 | 14 22 2 1 | 30 60 | 11137 | -0.007841 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | 0.006512 |
| 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | -0.006512 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | 12934 | -0.006795 |
| 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | -0.006377 |
| 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | -0.010766 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | 0.010766 |
| 7 2 1 1 | 16 3 2 2 | 32 18 | 14376 | 0.008576 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | -0.013408 |
| 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | -0.012498 |
| 8 2 2 1 | 3 2 1 2 | 35 17 | 14296 | -0.010407 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | 0.013408 |
| 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | 0.012498 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.008411 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | -0.013652 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | -0.011164 |
| 7 1 1 2 | 3 3 1 1 | 3 33 | 15592 | 0.007841 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | 0.011164 |
| 5 1 3 2 | 24 13 1 1 | 64 43 | 16483 | -0.007841 |
| 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | -0.006512 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | -0.006512 |
| 8 1 1 1 | 2 6 1 2 | 2 33 | 21450 | 0.007402 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | -0.006368 |
| 8 1 1 1 | 4 6 1 2 | 4 33 | 21452 | -0.009790 |
| 8 1 1 1 | 7 6 1 2 | 7 33 | 21455 | -0.006750 |
| 8 1 1 1 | 1 7 1 2 | 1 34 | 21505 | 0.015865 |
| 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.008881 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | -0.025756 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | 0.014463 |
| 8 1 1 1 | 8 7 2 2 | 16 34 | 21520 | 0.015579 |
| 7 1 2 1 | 12 6 1 2 | 28 33 | 21476 | -0.027743 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | -0.015619 |
| 7 1 2 1 | 14 6 1 2 | 30 33 | 21478 | -0.007172 |
| 7 1 2 1 | 15 6 1 2 | 31 33 | 21479 | 0.014231 |
| 7 1 2 1 | 16 6 1 2 | 32 33 | 21480 | 0.016681 |
| 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | 0.006667 |
| 7 1 2 1 | 3 7 1 2 | 19 34 | 21523 | -0.007288 |
| 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | 0.024265 |
| 7 1 2 1 | 14 7 1 2 | 30 34 | 21534 | 0.010139 |
| 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | 0.019492 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | -0.007605 |
| 6 1 3 1 | 1 6 1 2 | 33 33 | 21481 | -0.010888 |
| 6 1 3 1 | 3 6 1 2 | 35 33 | 21483 | 0.007036 |
| 6 1 3 1 | 2 7 1 2 | 34 34 | 21538 | 0.011514 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | -0.030476 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | 0.018063 |
| 8 2 1 2 | 2 11 1 1 | 2 65 | 23242 | -0.007402 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | -0.006368 |
| 8 2 1 2 | 4 11 1 1 | 4 65 | 23244 | 0.009790 |
| 8 2 1 2 | 7 11 1 1 | 7 65 | 23247 | -0.006750 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | 23297 | -0.015579 |
| 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | -0.006667 |
| 8 2 1 2 | 4 12 1 1 | 4 66 | 23300 | 0.007288 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | 0.030476 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | -0.018063 |
| 8 2 1 2 | 8 12 2 1 | 16 66 | 23312 | -0.015865 |
| 7 2 2 2 | 12 11 1 1 | 28 65 | 23268 | 0.027743 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | 0.015619 |
| 7 2 2 2 | 14 11 1 1 | 30 65 | 23270 | -0.007172 |
| 7 2 2 2 | 15 11 1 1 | 31 65 | 23271 | -0.014231 |
| 7 2 2 2 | 16 11 1 1 | 32 65 | 23272 | -0.016681 |
| 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.008881 |
| 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | -0.024265 |
| 7 2 2 2 | 14 12 1 1 | 30 66 | 23326 | -0.010139 |
| 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | -0.019492 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | 0.007605 |
| 6 2 3 2 | 1 11 1 1 | 33 65 | 23273 | 0.010888 |
| 6 2 3 2 | 3 11 1 1 | 35 65 | 23275 | -0.007036 |
| 6 2 3 2 | 2 12 1 1 | 34 66 | 23330 | -0.011514 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | 0.025756 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | -0.014463 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9933
Printed all single excitations greater than 0.197495
Printed all double excitations greater than 0.006311
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.6016 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2403 %
Double Excitation Contribution : 2.7597 %
||T1||/||T2|| : 5.9360
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.656969 |
| 6 3 | 2 1 | 34 | | -0.229782 |
| 7 2 | 1 1 | 17 | | 0.656969 |
| 7 2 | 2 1 | 18 | | -0.229782 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | 0.007769 |
| 5 3 1 2 | 6 12 1 1 | 6 28 | 3111 | -0.008383 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | -0.006649 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | 0.009203 |
| 1 3 5 2 | 18 11 1 1 | 106 27 | 3096 | -0.007127 |
| 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | 0.007769 |
| 5 2 1 3 | 22 4 2 1 | 50 35 | 3960 | -0.008383 |
| 6 2 2 3 | 9 4 1 1 | 65 35 | 3975 | -0.007127 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | -0.006649 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | 0.009203 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | 6211 | -0.006862 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.010205 |
| 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | 0.011345 |
| 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | 0.010779 |
| 6 3 1 1 | 16 3 2 2 | 32 18 | 7653 | -0.016410 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | 0.013425 |
| 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | 0.012533 |
| 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.025943 |
| 5 3 2 1 | 3 2 1 2 | 35 17 | 7573 | -0.017062 |
| 5 3 2 1 | 1 3 1 2 | 33 18 | 7654 | 0.007520 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.015984 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | -0.016032 |
| 8 3 3 1 | 4 2 1 1 | 64 2 | 6357 | -0.009152 |
| 5 4 2 2 | 22 5 1 1 | 54 35 | 9086 | 0.008721 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | 0.011259 |
| 2 4 5 2 | 12 5 1 1 | 80 35 | 9112 | -0.007786 |
| 2 1 5 3 | 9 21 1 1 | 77 59 | 11101 | -0.008454 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | 12934 | -0.006862 |
| 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | -0.010779 |
| 7 2 1 1 | 16 3 2 2 | 32 18 | 14376 | -0.016410 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | -0.013425 |
| 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | -0.012533 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.025943 |
| 8 2 2 1 | 3 2 1 2 | 35 17 | 14296 | -0.017062 |
| 8 2 2 1 | 1 3 1 2 | 33 18 | 14377 | 0.007520 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | 0.010205 |
| 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | 0.011345 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.015984 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | -0.016032 |
| 5 2 3 1 | 24 2 1 1 | 64 2 | 13080 | -0.009152 |
| 7 1 1 2 | 14 13 2 1 | 30 43 | 16449 | 0.008721 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | -0.011259 |
| 5 1 3 2 | 24 13 1 1 | 64 43 | 16483 | 0.007786 |
| 3 1 5 2 | 9 2 1 1 | 77 32 | 15583 | -0.008454 |
| 8 1 1 1 | 2 6 1 2 | 2 33 | 21450 | 0.007570 |
| 8 1 1 1 | 4 6 1 2 | 4 33 | 21452 | -0.010010 |
| 8 1 1 1 | 7 6 1 2 | 7 33 | 21455 | -0.006780 |
| 8 1 1 1 | 1 7 1 2 | 1 34 | 21505 | 0.016252 |
| 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.008977 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | -0.027302 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | 0.016201 |
| 8 1 1 1 | 8 7 2 2 | 16 34 | 21520 | 0.015688 |
| 7 1 2 1 | 12 6 1 2 | 28 33 | 21476 | -0.028664 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | -0.015975 |
| 7 1 2 1 | 14 6 1 2 | 30 33 | 21478 | -0.007229 |
| 7 1 2 1 | 15 6 1 2 | 31 33 | 21479 | 0.014477 |
| 7 1 2 1 | 16 6 1 2 | 32 33 | 21480 | 0.017159 |
| 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | 0.007267 |
| 7 1 2 1 | 3 7 1 2 | 19 34 | 21523 | -0.007528 |
| 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | 0.025058 |
| 7 1 2 1 | 14 7 1 2 | 30 34 | 21534 | 0.010473 |
| 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | 0.020029 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | -0.007898 |
| 6 1 3 1 | 1 6 1 2 | 33 33 | 21481 | -0.011117 |
| 6 1 3 1 | 3 6 1 2 | 35 33 | 21483 | 0.007138 |
| 6 1 3 1 | 2 7 1 2 | 34 34 | 21538 | 0.011770 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | -0.031207 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | 0.018389 |
| 8 2 1 2 | 2 11 1 1 | 2 65 | 23242 | 0.007570 |
| 8 2 1 2 | 4 11 1 1 | 4 65 | 23244 | -0.010010 |
| 8 2 1 2 | 7 11 1 1 | 7 65 | 23247 | 0.006780 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | 23297 | 0.015688 |
| 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | 0.007267 |
| 8 2 1 2 | 4 12 1 1 | 4 66 | 23300 | -0.007528 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | -0.031207 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | 0.018389 |
| 8 2 1 2 | 8 12 2 1 | 16 66 | 23312 | 0.016252 |
| 7 2 2 2 | 12 11 1 1 | 28 65 | 23268 | -0.028664 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | -0.015975 |
| 7 2 2 2 | 14 11 1 1 | 30 65 | 23270 | 0.007229 |
| 7 2 2 2 | 15 11 1 1 | 31 65 | 23271 | 0.014477 |
| 7 2 2 2 | 16 11 1 1 | 32 65 | 23272 | 0.017159 |
| 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | 0.008977 |
| 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | 0.025058 |
| 7 2 2 2 | 14 12 1 1 | 30 66 | 23326 | 0.010473 |
| 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | 0.020029 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | -0.007898 |
| 6 2 3 2 | 1 11 1 1 | 33 65 | 23273 | -0.011117 |
| 6 2 3 2 | 3 11 1 1 | 35 65 | 23275 | 0.007138 |
| 6 2 3 2 | 2 12 1 1 | 34 66 | 23330 | 0.011770 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | -0.027302 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | 0.016201 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.197221
Printed all double excitations greater than 0.006645
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.9390 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9037 %
Double Excitation Contribution : 3.0963 %
||T1||/||T2|| : 5.5943
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 1 | 49 | | 0.981404 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | 0.035913 |
| 1 3 5 2 | 9 11 1 1 | 97 27 | 3087 | -0.047158 |
| 5 2 1 3 | 13 4 2 1 | 41 35 | 3951 | -0.047158 |
| 5 2 1 3 | 18 11 2 1 | 46 42 | 4761 | -0.045298 |
| 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | 0.035913 |
| 7 5 2 5 | 12 13 1 1 | 28 97 | 25060 | -0.042850 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.196879
Printed all double excitations greater than 0.035193
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 51912
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 49
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7994943611 21.7553482338
2 0.8269812008 22.5033031895
3 0.9793911381 26.6505885504
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -107.199441748642528
@@ 8 2 -107.171954908946290
@@ 8 3 -107.019544971662015
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.7553 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2736 %
Double Excitation Contribution (+/-): 0.2100 % / 0.5164 %
||T1||/||T2|| : 11.6904
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.635973 |
| 6 3 | 2 1 | 34 | | -0.282400 |
| 7 2 | 1 1 | 17 | | 0.635973 |
| 7 2 | 2 1 | 18 | | -0.282400 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 7 11 2 1 | 35 27 | (+) 3025 | -0.003441 |
| 5 3 1 2 | 6 12 1 1 | 6 28 | (-) 3111 | -0.003506 |
| 5 2 1 3 | 22 4 2 1 | 50 35 | (-) 3960 | -0.003506 |
| 1 2 5 3 | 6 3 1 1 | 94 34 | (+) 3889 | -0.003441 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.009589 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | -0.008367 |
| 1 2 5 3 | 27 3 1 1 | 115 34 | (+) 3910 | 0.003926 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.006165 |
| 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | -0.006023 |
| 6 3 1 1 | 16 3 2 2 | 32 18 | (-) 7653 | -0.003631 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | -0.004842 |
| 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | -0.005384 |
| 5 3 2 1 | 3 2 1 2 | 35 17 | (-) 7573 | 0.004754 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.004046 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.006491 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.004378 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | (+) 8868 | -0.008734 |
| 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | -0.008030 |
| 2 4 5 2 | 7 7 1 1 | 75 37 | (+) 9273 | -0.004420 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.004847 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.004378 |
| 7 2 1 1 | 16 3 2 2 | 32 18 | (-) 14376 | -0.003631 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | 0.004842 |
| 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | 0.005384 |
| 8 2 2 1 | 3 2 1 2 | 35 17 | (-) 14296 | 0.004754 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.006165 |
| 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | -0.006023 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.004046 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.006491 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.004847 |
| 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | -0.008030 |
| 5 1 3 2 | 19 15 1 1 | 59 45 | (+) 16644 | -0.004420 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | (+) 16239 | -0.008734 |
| 8 1 1 1 | 2 6 1 2 | 2 33 | (+) 21450 | 0.004045 |
| 8 1 1 1 | 2 6 1 2 | 2 33 | (-) 21450 | -0.003497 |
| 8 1 1 1 | 4 6 1 2 | 4 33 | (+) 21452 | -0.005603 |
| 8 1 1 1 | 4 6 1 2 | 4 33 | (-) 21452 | 0.004636 |
| 8 1 1 1 | 8 6 1 2 | 8 33 | (+) 21456 | -0.003426 |
| 8 1 1 1 | 1 7 1 2 | 1 34 | (-) 21505 | -0.007630 |
| 8 1 1 1 | 3 7 1 2 | 3 34 | (-) 21507 | -0.004019 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | 0.012018 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | -0.006842 |
| 8 1 1 1 | 8 7 2 2 | 16 34 | (-) 21520 | -0.007329 |
| 7 1 2 1 | 12 6 1 2 | 28 33 | (+) 21476 | -0.011001 |
| 7 1 2 1 | 12 6 1 2 | 28 33 | (-) 21476 | 0.012745 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | (+) 21477 | -0.005477 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | 0.007333 |
| 7 1 2 1 | 14 6 1 2 | 30 33 | (-) 21478 | 0.003468 |
| 7 1 2 1 | 15 6 1 2 | 31 33 | (+) 21479 | 0.005254 |
| 7 1 2 1 | 15 6 1 2 | 31 33 | (-) 21479 | -0.006791 |
| 7 1 2 1 | 16 6 1 2 | 32 33 | (+) 21480 | 0.007097 |
| 7 1 2 1 | 16 6 1 2 | 32 33 | (-) 21480 | -0.007775 |
| 7 1 2 1 | 3 7 1 2 | 19 34 | (-) 21523 | 0.003461 |
| 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | -0.011183 |
| 7 1 2 1 | 14 7 1 2 | 30 34 | (-) 21534 | -0.004613 |
| 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | -0.009146 |
| 6 1 3 1 | 1 6 1 2 | 33 33 | (-) 21481 | 0.005149 |
| 6 1 3 1 | 2 7 1 2 | 34 34 | (-) 21538 | -0.005492 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.013947 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | -0.007903 |
| 8 2 1 2 | 2 11 1 1 | 2 65 | (+) 23242 | 0.004045 |
| 8 2 1 2 | 2 11 1 1 | 2 65 | (-) 23242 | -0.003497 |
| 8 2 1 2 | 4 11 1 1 | 4 65 | (+) 23244 | -0.005603 |
| 8 2 1 2 | 4 11 1 1 | 4 65 | (-) 23244 | 0.004636 |
| 8 2 1 2 | 8 11 1 1 | 8 65 | (+) 23248 | -0.003426 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | 0.008367 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | (-) 23297 | -0.007329 |
| 8 2 1 2 | 4 12 1 1 | 4 66 | (+) 23300 | -0.003926 |
| 8 2 1 2 | 4 12 1 1 | 4 66 | (-) 23300 | 0.003461 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.013947 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | -0.007903 |
| 8 2 1 2 | 8 12 2 1 | 16 66 | (-) 23312 | -0.007630 |
| 7 2 2 2 | 12 11 1 1 | 28 65 | (+) 23268 | -0.011001 |
| 7 2 2 2 | 12 11 1 1 | 28 65 | (-) 23268 | 0.012745 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | (+) 23269 | -0.005477 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | 0.007333 |
| 7 2 2 2 | 14 11 1 1 | 30 65 | (-) 23270 | -0.003468 |
| 7 2 2 2 | 15 11 1 1 | 31 65 | (+) 23271 | 0.005254 |
| 7 2 2 2 | 15 11 1 1 | 31 65 | (-) 23271 | -0.006791 |
| 7 2 2 2 | 16 11 1 1 | 32 65 | (+) 23272 | 0.007097 |
| 7 2 2 2 | 16 11 1 1 | 32 65 | (-) 23272 | -0.007775 |
| 7 2 2 2 | 2 12 1 1 | 18 66 | (-) 23314 | -0.004019 |
| 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | -0.011183 |
| 7 2 2 2 | 14 12 1 1 | 30 66 | (-) 23326 | -0.004613 |
| 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | -0.009146 |
| 6 2 3 2 | 1 11 1 1 | 33 65 | (-) 23273 | 0.005149 |
| 6 2 3 2 | 2 12 1 1 | 34 66 | (-) 23330 | -0.005492 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.009589 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.012018 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | -0.006842 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.199272
Printed all double excitations greater than 0.003409
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.5033 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0833 %
Double Excitation Contribution (+/-): 0.2556 % / 0.6611 %
||T1||/||T2|| : 10.3964
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.656236 |
| 6 3 | 2 1 | 34 | | -0.249625 |
| 7 2 | 1 1 | 17 | | -0.656236 |
| 7 2 | 2 1 | 18 | | 0.249625 |
+-----------------------------------------------------------------------------+
| 5 2 1 3 | 22 4 2 1 | 50 35 | (+) 3960 | 0.003877 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | -0.010189 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | 0.009371 |
| 1 2 5 3 | 27 3 1 1 | 115 34 | (+) 3910 | -0.004346 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.005160 |
| 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | -0.005678 |
| 6 3 1 1 | 16 3 2 2 | 32 18 | (-) 7653 | 0.008284 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | -0.005160 |
| 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | -0.005678 |
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | -0.012915 |
| 5 3 2 1 | 3 2 1 2 | 35 17 | (-) 7573 | 0.008617 |
| 5 3 2 1 | 1 3 1 2 | 33 18 | (-) 7654 | -0.004014 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | (+) 6276 | 0.008480 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.008048 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | (+) 6277 | -0.006076 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.008110 |
| 8 3 3 1 | 4 2 1 1 | 64 2 | (+) 6357 | -0.006076 |
| 8 3 3 1 | 4 2 1 1 | 64 2 | (-) 6357 | 0.004770 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | (+) 8868 | 0.009305 |
| 5 4 2 2 | 22 5 1 1 | 54 35 | (-) 9086 | 0.004393 |
| 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | 0.008481 |
| 2 4 5 2 | 7 7 1 1 | 75 37 | (+) 9273 | 0.004556 |
| 2 1 5 3 | 9 21 1 1 | 77 59 | (-) 11101 | 0.004393 |
| 7 2 1 1 | 16 3 2 2 | 32 18 | (-) 14376 | -0.008284 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | -0.005160 |
| 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | -0.005678 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | 0.012915 |
| 8 2 2 1 | 3 2 1 2 | 35 17 | (-) 14296 | -0.008617 |
| 8 2 2 1 | 1 3 1 2 | 33 18 | (-) 14377 | 0.004014 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | 0.005160 |
| 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | 0.005678 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | 0.008048 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | -0.008110 |
| 5 2 3 1 | 24 2 1 1 | 64 2 | (-) 13080 | -0.004770 |
| 7 1 1 2 | 14 13 2 1 | 30 43 | (-) 16449 | -0.004393 |
| 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | -0.008481 |
| 5 1 3 2 | 19 15 1 1 | 59 45 | (+) 16644 | -0.004556 |
| 3 1 5 2 | 9 2 1 1 | 77 32 | (-) 15583 | -0.004393 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | (+) 16239 | -0.009305 |
| 8 1 1 1 | 2 6 1 2 | 2 33 | (+) 21450 | -0.004333 |
| 8 1 1 1 | 4 6 1 2 | 4 33 | (+) 21452 | 0.005972 |
| 8 1 1 1 | 4 6 1 2 | 4 33 | (-) 21452 | -0.004934 |
| 8 1 1 1 | 1 7 1 2 | 1 34 | (-) 21505 | 0.008144 |
| 8 1 1 1 | 3 7 1 2 | 3 34 | (-) 21507 | 0.004210 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | -0.013389 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | 0.008008 |
| 8 1 1 1 | 8 7 2 2 | 16 34 | (-) 21520 | 0.007703 |
| 7 1 2 1 | 12 6 1 2 | 28 33 | (+) 21476 | 0.011931 |
| 7 1 2 1 | 12 6 1 2 | 28 33 | (-) 21476 | -0.013985 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | (+) 21477 | 0.005804 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | -0.007874 |
| 7 1 2 1 | 15 6 1 2 | 31 33 | (+) 21479 | -0.005493 |
| 7 1 2 1 | 15 6 1 2 | 31 33 | (-) 21479 | 0.007173 |
| 7 1 2 1 | 16 6 1 2 | 32 33 | (+) 21480 | -0.007637 |
| 7 1 2 1 | 16 6 1 2 | 32 33 | (-) 21480 | 0.008407 |
| 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | 0.012233 |
| 7 1 2 1 | 14 7 1 2 | 30 34 | (-) 21534 | 0.005110 |
| 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | 0.009824 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | -0.003838 |
| 6 1 3 1 | 1 6 1 2 | 33 33 | (-) 21481 | -0.005487 |
| 6 1 3 1 | 2 7 1 2 | 34 34 | (-) 21538 | 0.005803 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | -0.014956 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | 0.008386 |
| 8 2 1 2 | 2 11 1 1 | 2 65 | (+) 23242 | 0.004333 |
| 8 2 1 2 | 4 11 1 1 | 4 65 | (+) 23244 | -0.005972 |
| 8 2 1 2 | 4 11 1 1 | 4 65 | (-) 23244 | 0.004934 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | 0.009371 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | (-) 23297 | -0.007703 |
| 8 2 1 2 | 4 12 1 1 | 4 66 | (+) 23300 | -0.004346 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.014956 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | -0.008386 |
| 8 2 1 2 | 8 12 2 1 | 16 66 | (-) 23312 | -0.008144 |
| 7 2 2 2 | 12 11 1 1 | 28 65 | (+) 23268 | -0.011931 |
| 7 2 2 2 | 12 11 1 1 | 28 65 | (-) 23268 | 0.013985 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | (+) 23269 | -0.005804 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | 0.007874 |
| 7 2 2 2 | 15 11 1 1 | 31 65 | (+) 23271 | 0.005493 |
| 7 2 2 2 | 15 11 1 1 | 31 65 | (-) 23271 | -0.007173 |
| 7 2 2 2 | 16 11 1 1 | 32 65 | (+) 23272 | 0.007637 |
| 7 2 2 2 | 16 11 1 1 | 32 65 | (-) 23272 | -0.008407 |
| 7 2 2 2 | 2 12 1 1 | 18 66 | (-) 23314 | -0.004210 |
| 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | -0.012233 |
| 7 2 2 2 | 14 12 1 1 | 30 66 | (-) 23326 | -0.005110 |
| 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | -0.009824 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | 0.003838 |
| 6 2 3 2 | 1 11 1 1 | 33 65 | (-) 23273 | 0.005487 |
| 6 2 3 2 | 2 12 1 1 | 34 66 | (-) 23330 | -0.005803 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.010189 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.013389 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | -0.008008 |
| 4 2 5 2 | 8 13 1 1 | 56 67 | (+) 23408 | 0.003877 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9958
Printed all single excitations greater than 0.199081
Printed all double excitations greater than 0.003830
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.6506 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1255 %
Double Excitation Contribution (+/-): 0.2011 % / 0.6735 %
||T1||/||T2|| : 10.6466
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 1 | 49 | | 0.982411 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 9 11 1 1 | 97 27 | (-) 3087 | -0.023179 |
| 5 2 1 3 | 13 4 2 1 | 41 35 | (-) 3951 | -0.023179 |
| 7 5 2 5 | 12 13 1 1 | 28 97 | (-) 25060 | 0.021034 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.199124
Printed all double excitations greater than 0.018703
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 112
Number of t2 amplitudes : 29693
Total number of amplitudes in ccsd : 29805
Iter. 1: Coupled cluster RSTAR energy : -107.9989361097505167
Iter. 1: Coupled cluster CCSD energy : -108.0033076976666990
Iter. 2: Coupled cluster CCSD energy : -108.0073409709415273
Iter. 3: Coupled cluster CCSD energy : -108.0072974379180835
Iter. 4: Coupled cluster CCSD energy : -108.0072979347132218
Iter. 5: Coupled cluster CCSD energy : -108.0073062550177667
Iter. 6: Coupled cluster CCSD energy : -108.0073063345066089
Iter. 7: Coupled cluster CCSD energy : -108.0073064189178638
Iter. 8: Coupled cluster CCSD energy : -108.0073064411930091
Iter. 9: Coupled cluster CCSD energy : -108.0073064298807566
Iter. 10: Coupled cluster CCSD energy : -108.0073064295535943
CCSD energy converged to within 0.10D-07 is -108.007306429554
Final 2-norm of the CC vector function: 1.32374803D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -107.6623185511
Total RSTAR energy: -107.9989361098
Total CCSD energy: -108.0073064296
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 29805
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6275577702 17.0767156000
2 0.6436239374 17.5138982473
3 0.7320536317 19.9201926345
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.379748659310692
@@ 1 2 -107.363682492152677
@@ 1 3 -107.275252797853199
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.0767 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8672 %
Double Excitation Contribution : 4.1328 %
||T1||/||T2|| : 4.8163
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 29 | | -0.217840 |
| 5 5 | 1 1 | 85 | | 0.940998 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 85 28 | 3598 | -0.065725 |
| 5 5 5 5 | 1 1 1 1 | 85 85 | 3655 | 0.057689 |
| 6 5 2 1 | 2 1 1 2 | 58 29 | 16137 | -0.051588 |
| 7 5 3 1 | 2 1 1 2 | 74 29 | 17185 | -0.051588 |
| 1 5 5 1 | 1 1 1 2 | 89 29 | 18400 | -0.043833 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.195824
Printed all double excitations greater than 0.040659
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5139 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5792 %
Double Excitation Contribution : 4.4208 %
||T1||/||T2|| : 4.6498
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.954298 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.063934 |
| 5 1 5 1 | 1 1 1 2 | 85 28 | 3598 | 0.058926 |
| 1 6 5 2 | 1 2 1 1 | 89 58 | 18429 | -0.053881 |
| 1 7 5 3 | 1 2 1 1 | 89 74 | 18445 | -0.053881 |
| 1 1 5 5 | 1 1 1 1 | 89 89 | 18460 | -0.045092 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9623
Printed all single excitations greater than 0.195529
Printed all double excitations greater than 0.042052
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.9202 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2376 %
Double Excitation Contribution : 4.7624 %
||T1||/||T2|| : 4.4719
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 29 | | 0.927625 |
| 5 5 | 1 1 | 85 | | 0.204570 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 29 28 | 434 | -0.079591 |
| 1 1 1 1 | 5 2 2 2 | 32 29 | 525 | 0.045668 |
| 5 1 5 1 | 1 2 1 2 | 85 29 | 3599 | 0.050479 |
| 1 6 5 2 | 2 2 1 1 | 90 58 | 18518 | -0.054863 |
| 1 7 5 3 | 2 2 1 1 | 90 74 | 18534 | -0.054863 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9588
Printed all single excitations greater than 0.195180
Printed all double excitations greater than 0.043646
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 59498
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5602772014 15.2459181920
2 0.6287490618 17.1091322935
3 0.7195903141 19.5810485116
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.447029228131456
@@ 1 2 -107.378557367707756
@@ 1 3 -107.287716115422342
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2459 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2106 %
Double Excitation Contribution (+/-): 0.2222 % / 0.5671 %
||T1||/||T2|| : 11.2109
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.693165 |
| 5 5 | 1 1 | 85 | | -0.683465 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 85 28 | (+) 3598 | 0.020135 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.199209
Printed all double excitations greater than 0.017769
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1091 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5037 %
Double Excitation Contribution (+/-): 0.3416 % / 1.1547 %
||T1||/||T2|| : 8.1137
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.672780 |
| 1 1 | 2 2 | 29 | | -0.328291 |
| 5 5 | 1 1 | 85 | | 0.641240 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 85 28 | (-) 3598 | 0.038727 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.198498
Printed all double excitations greater than 0.024464
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.5810 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5331 %
Double Excitation Contribution (+/-): 0.3244 % / 1.1424 %
||T1||/||T2|| : 8.1959
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 29 | | 0.919177 |
| 5 5 | 1 1 | 85 | | 0.286698 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 29 28 | (-) 434 | 0.027843 |
| 5 1 5 1 | 1 2 1 2 | 85 29 | (-) 3599 | 0.031817 |
| 1 6 5 2 | 2 2 1 1 | 90 58 | (-) 18518 | 0.027339 |
| 1 7 5 3 | 2 2 1 1 | 90 74 | (-) 18534 | 0.027339 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.198528
Printed all double excitations greater than 0.024223
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27720
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6121524343 16.6575150848
2 0.6310895383 17.1728198984
3 0.8577197488 23.3397416286
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.395153995253267
@@ 2 2 -107.376216891224630
@@ 2 3 -107.149586680772288
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6575 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4737 %
Double Excitation Contribution : 4.5263 %
||T1||/||T2|| : 4.5927
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.266774 |
| 6 5 | 1 1 | 66 | | 0.919735 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 3 7 2 1 | 18 91 | 7308 | -0.058966 |
| 6 5 5 5 | 10 7 1 1 | 75 91 | 7365 | 0.043472 |
| 6 5 1 1 | 5 24 1 1 | 5 24 | 15360 | -0.050459 |
| 6 5 1 1 | 4 24 2 1 | 20 24 | 15375 | -0.046764 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.056152 |
| 2 5 5 1 | 4 23 1 1 | 72 23 | 15344 | -0.055755 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.195421
Printed all double excitations greater than 0.042550
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1728 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5798 %
Double Excitation Contribution : 4.4202 %
||T1||/||T2|| : 4.6501
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.927002 |
| 6 5 | 1 1 | 66 | | -0.266867 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 22 1 1 | 7 22 | 1708 | -0.080467 |
| 4 1 3 1 | 7 22 1 1 | 64 22 | 1765 | 0.047535 |
| 6 1 1 5 | 9 8 1 1 | 9 96 | 21340 | -0.053823 |
| 2 1 5 5 | 8 7 1 1 | 76 95 | 21324 | -0.053887 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.195530
Printed all double excitations greater than 0.042049
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.3397 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9777 %
Double Excitation Contribution : 4.0223 %
||T1||/||T2|| : 4.8848
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.960277 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 16 1 2 | 13 43 | 3415 | -0.053335 |
| 2 1 1 1 | 13 16 2 2 | 28 43 | 3430 | -0.041221 |
| 1 1 2 1 | 13 16 1 2 | 43 43 | 3445 | 0.048567 |
| 6 1 5 1 | 2 15 1 2 | 67 42 | 3388 | -0.060630 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.195936
Printed all double excitations greater than 0.040111
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 55359
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5359198191 14.5831201022
2 0.6205522332 16.8860852394
3 0.8462954990 23.0288719775
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.471386610493767
@@ 2 2 -107.386754196375108
@@ 2 3 -107.161010930589669
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.5831 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0772 %
Double Excitation Contribution (+/-): 0.1628 % / 0.7599 %
||T1||/||T2|| : 10.3619
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 66 | | 0.910400 |
| 6 5 | 2 1 | 67 | | -0.351161 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.019881 |
| 6 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | 0.024829 |
| 6 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.020829 |
| 2 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | 0.021454 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.199075
Printed all double excitations greater than 0.019212
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8861 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6452 %
Double Excitation Contribution (+/-): 0.2980 % / 1.0568 %
||T1||/||T2|| : 8.5329
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.966925 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | 0.028652 |
| 4 1 3 1 | 7 22 1 1 | 64 22 | (-) 1765 | -0.026547 |
| 6 1 1 5 | 9 8 1 1 | 9 96 | (-) 21340 | 0.027580 |
| 2 1 5 5 | 8 7 1 1 | 76 95 | (-) 21324 | 0.027405 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.198641
Printed all double excitations greater than 0.023279
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.0289 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7411 %
Double Excitation Contribution (+/-): 0.3146 % / 0.9443 %
||T1||/||T2|| : 8.8564
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.931838 |
| 6 5 | 2 1 | 67 | | 0.244591 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 13 16 1 2 | 43 43 | (-) 3445 | -0.024101 |
| 6 1 5 1 | 2 15 1 2 | 67 42 | (-) 3388 | 0.024091 |
| 2 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.027720 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.198737
Printed all double excitations greater than 0.022440
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27720
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6121524343 16.6575150848
2 0.6310895383 17.1728198984
3 0.8577197488 23.3397416286
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.395153995253253
@@ 3 2 -107.376216891224516
@@ 3 3 -107.149586680772359
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6575 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4737 %
Double Excitation Contribution : 4.5263 %
||T1||/||T2|| : 4.5927
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.266774 |
| 7 5 | 1 1 | 66 | | 0.919735 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 3 7 2 1 | 18 91 | 7308 | -0.058966 |
| 7 5 5 5 | 10 7 1 1 | 75 91 | 7365 | 0.043472 |
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.056152 |
| 7 5 1 1 | 5 24 1 1 | 5 24 | 15360 | -0.055755 |
| 7 5 1 1 | 4 24 2 1 | 20 24 | 15375 | -0.046764 |
| 3 5 5 1 | 4 23 1 1 | 72 23 | 15344 | -0.050459 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.195421
Printed all double excitations greater than 0.042550
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1728 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5798 %
Double Excitation Contribution : 4.4202 %
||T1||/||T2|| : 4.6501
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.927002 |
| 7 5 | 1 1 | 66 | | -0.266867 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 22 1 1 | 7 22 | 1708 | -0.080467 |
| 1 1 3 1 | 26 22 1 1 | 64 22 | 1765 | 0.047535 |
| 7 1 1 5 | 9 8 1 1 | 9 96 | 21340 | -0.053887 |
| 3 1 5 5 | 8 7 1 1 | 76 95 | 21324 | -0.053823 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.195530
Printed all double excitations greater than 0.042049
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.3397 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9777 %
Double Excitation Contribution : 4.0223 %
||T1||/||T2|| : 4.8848
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | 0.960277 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 27 2 2 | 18 54 | 4311 | -0.041221 |
| 4 1 2 1 | 3 27 1 2 | 33 54 | 4326 | -0.053335 |
| 1 1 3 1 | 10 27 1 2 | 48 54 | 4341 | 0.048567 |
| 7 1 5 1 | 7 26 1 2 | 72 53 | 4284 | -0.060630 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.195936
Printed all double excitations greater than 0.040111
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 55359
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5359198191 14.5831201022
2 0.6205522332 16.8860852394
3 0.8462954990 23.0288719775
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.471386610493752
@@ 3 2 -107.386754196374980
@@ 3 3 -107.161010930589654
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.5831 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0772 %
Double Excitation Contribution (+/-): 0.1628 % / 0.7599 %
||T1||/||T2|| : 10.3619
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 66 | | 0.910400 |
| 7 5 | 2 1 | 67 | | -0.351161 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.019881 |
| 7 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | 0.021454 |
| 7 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.020829 |
| 3 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | 0.024829 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.199075
Printed all double excitations greater than 0.019212
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8861 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6452 %
Double Excitation Contribution (+/-): 0.2980 % / 1.0568 %
||T1||/||T2|| : 8.5329
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.966925 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | 0.028652 |
| 1 1 3 1 | 26 22 1 1 | 64 22 | (-) 1765 | -0.026547 |
| 7 1 1 5 | 9 8 1 1 | 9 96 | (-) 21340 | 0.027405 |
| 3 1 5 5 | 8 7 1 1 | 76 95 | (-) 21324 | 0.027580 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.198641
Printed all double excitations greater than 0.023279
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.0289 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7411 %
Double Excitation Contribution (+/-): 0.3146 % / 0.9443 %
||T1||/||T2|| : 8.8564
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | 0.931838 |
| 7 5 | 2 1 | 67 | | 0.244591 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 10 27 1 2 | 48 54 | (-) 4341 | -0.024101 |
| 7 1 5 1 | 7 26 1 2 | 72 53 | (-) 4284 | 0.024091 |
| 3 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.027720 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.198737
Printed all double excitations greater than 0.022440
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 25992
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8666112399 23.5816914108
2 0.8705632831 23.6892319759
3 1.0037409323 27.3131801563
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.140695189607641
@@ 4 2 -107.136743146440537
@@ 4 3 -107.003565497245347
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.5817 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1399 %
Double Excitation Contribution : 3.8601 %
||T1||/||T2|| : 4.9906
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.688426 |
| 3 2 | 1 1 | 17 | | 0.688426 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | -0.043332 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | -0.043332 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.196102
Printed all double excitations greater than 0.039294
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.6892 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0981 %
Double Excitation Contribution : 3.9019 %
||T1||/||T2|| : 4.9627
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | -0.689078 |
| 3 2 | 1 1 | 17 | | 0.689078 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | -0.042774 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | 0.042774 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.196059
Printed all double excitations greater than 0.039507
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.3132 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5861 %
Double Excitation Contribution : 5.4139 %
||T1||/||T2|| : 4.1798
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 9 | | 0.968299 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 6 18 1 1 | 6 18 | 7485 | -0.063712 |
| 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | -0.058931 |
| 6 1 3 5 | 2 12 1 1 | 34 100 | 25076 | -0.054377 |
| 4 1 5 5 | 2 12 1 1 | 50 100 | 25092 | -0.054377 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.194511
Printed all double excitations greater than 0.046536
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 51930
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8577817749 23.3414294455
2 0.8716824705 23.7196866145
3 0.9907340410 26.9592446396
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.149524654640075
@@ 4 2 -107.135623959030724
@@ 4 3 -107.016572388552859
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.3414 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8016 %
Double Excitation Contribution (+/-): 0.2927 % / 0.9058 %
||T1||/||T2|| : 9.0798
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.694524 |
| 3 2 | 1 1 | 17 | | 0.694524 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | 0.022068 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | 0.022068 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.198798
Printed all double excitations greater than 0.021895
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.7197 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7152 %
Double Excitation Contribution (+/-): 0.3023 % / 0.9826 %
||T1||/||T2|| : 8.7654
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | -0.698492 |
| 3 2 | 1 1 | 17 | | 0.698492 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.005964 |
| 4 2 2 1 | 3 1 1 1 | 33 1 | (-) 33 | 0.005742 |
| 4 2 2 1 | 7 1 1 1 | 37 1 | (-) 37 | 0.006930 |
| 1 2 3 1 | 20 1 1 1 | 58 1 | (-) 58 | -0.005742 |
| 1 2 3 1 | 21 1 1 1 | 59 1 | (-) 59 | -0.006930 |
| 7 2 5 1 | 1 1 1 1 | 66 1 | (+) 66 | 0.004779 |
| 7 2 5 1 | 1 1 1 1 | 66 1 | (-) 66 | -0.008083 |
| 7 2 5 1 | 2 1 1 1 | 67 1 | (+) 67 | -0.005730 |
| 7 2 5 1 | 2 1 1 1 | 67 1 | (-) 67 | 0.010624 |
| 7 2 5 1 | 1 1 1 2 | 66 16 | (-) 1281 | -0.012535 |
| 7 2 5 1 | 2 1 1 2 | 67 16 | (-) 1282 | 0.013545 |
| 3 1 1 2 | 1 1 1 1 | 1 31 | (-) 2431 | -0.005742 |
| 3 1 1 2 | 1 2 1 1 | 1 32 | (-) 2512 | -0.006930 |
| 3 1 1 2 | 1 11 1 1 | 1 41 | (-) 3241 | -0.005742 |
| 3 1 1 2 | 1 15 1 1 | 1 45 | (-) 3565 | -0.006930 |
| 4 1 2 2 | 3 11 1 1 | 33 41 | (-) 3273 | -0.005479 |
| 1 1 3 2 | 20 1 1 1 | 58 31 | (-) 2488 | 0.005479 |
| 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 3144 | 0.007030 |
| 7 1 5 2 | 1 9 1 1 | 66 39 | (-) 3144 | -0.009541 |
| 7 1 5 2 | 2 9 1 1 | 67 39 | (+) 3145 | -0.005289 |
| 7 1 5 2 | 2 9 1 1 | 67 39 | (-) 3145 | 0.006650 |
| 7 1 5 2 | 1 10 1 1 | 66 40 | (+) 3225 | -0.005457 |
| 3 6 1 5 | 1 1 1 1 | 1 66 | (+) 5266 | -0.004779 |
| 3 6 1 5 | 1 1 1 1 | 1 66 | (-) 5266 | -0.008083 |
| 3 6 1 5 | 1 1 2 1 | 16 66 | (-) 5281 | -0.012535 |
| 3 6 1 5 | 1 2 1 1 | 1 67 | (+) 5347 | 0.005730 |
| 3 6 1 5 | 1 2 1 1 | 1 67 | (-) 5347 | 0.010624 |
| 3 6 1 5 | 1 2 2 1 | 16 67 | (-) 5362 | 0.013545 |
| 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 5296 | -0.007030 |
| 4 6 2 5 | 1 1 1 1 | 31 66 | (-) 5296 | -0.009541 |
| 4 6 2 5 | 2 1 1 1 | 32 66 | (+) 5297 | 0.005457 |
| 4 6 2 5 | 1 2 1 1 | 31 67 | (+) 5377 | 0.005289 |
| 4 6 2 5 | 1 2 1 1 | 31 67 | (-) 5377 | 0.006650 |
| 4 1 1 1 | 6 7 2 2 | 14 34 | (+) 8357 | -0.006304 |
| 4 1 1 1 | 6 7 2 2 | 14 34 | (-) 8357 | 0.005187 |
| 4 1 1 1 | 3 8 2 2 | 11 35 | (-) 8408 | 0.018233 |
| 4 1 1 1 | 4 8 2 2 | 12 35 | (-) 8409 | -0.009747 |
| 4 1 1 1 | 5 8 2 2 | 13 35 | (-) 8410 | -0.009927 |
| 4 1 1 1 | 7 8 2 2 | 15 35 | (-) 8412 | -0.004811 |
| 3 1 2 1 | 10 8 1 2 | 26 35 | (-) 8423 | 0.015150 |
| 3 1 2 1 | 11 8 1 2 | 27 35 | (+) 8424 | 0.007043 |
| 3 1 2 1 | 11 8 1 2 | 27 35 | (-) 8424 | -0.007451 |
| 3 1 2 1 | 12 8 1 2 | 28 35 | (+) 8425 | 0.009831 |
| 3 1 2 1 | 12 8 1 2 | 28 35 | (-) 8425 | -0.009922 |
| 3 1 2 1 | 15 8 1 2 | 31 35 | (+) 8428 | -0.004994 |
| 2 1 3 1 | 2 18 1 1 | 33 18 | (-) 7512 | -0.005063 |
| 2 1 3 1 | 7 7 1 2 | 38 34 | (+) 8381 | -0.014681 |
| 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | 0.022303 |
| 2 1 3 1 | 8 7 1 2 | 39 34 | (+) 8382 | -0.007346 |
| 2 1 3 1 | 8 7 1 2 | 39 34 | (-) 8382 | 0.007281 |
| 2 1 3 1 | 9 7 1 2 | 40 34 | (-) 8383 | 0.005063 |
| 2 1 3 1 | 10 7 1 2 | 41 34 | (-) 8384 | -0.006250 |
| 2 1 3 1 | 11 7 1 2 | 42 34 | (+) 8385 | 0.009975 |
| 2 1 3 1 | 11 7 1 2 | 42 34 | (-) 8385 | -0.012314 |
| 2 1 3 1 | 12 7 1 2 | 43 34 | (-) 8386 | 0.005898 |
| 2 1 3 1 | 10 8 1 2 | 41 35 | (+) 8438 | 0.013923 |
| 2 1 3 1 | 10 8 1 2 | 41 35 | (-) 8438 | -0.018788 |
| 2 1 3 1 | 11 8 1 2 | 42 35 | (+) 8439 | 0.006079 |
| 2 1 3 1 | 11 8 1 2 | 42 35 | (-) 8439 | -0.008508 |
| 2 1 3 1 | 12 8 1 2 | 43 35 | (+) 8440 | 0.009858 |
| 2 1 3 1 | 12 8 1 2 | 43 35 | (-) 8440 | -0.013802 |
| 2 1 3 1 | 15 8 1 2 | 46 35 | (-) 8443 | -0.007441 |
| 8 1 5 1 | 2 18 1 1 | 48 18 | (-) 7527 | 0.005063 |
| 3 2 2 2 | 4 11 1 1 | 20 65 | (+) 10037 | 0.006304 |
| 3 2 2 2 | 4 11 1 1 | 20 65 | (-) 10037 | -0.005187 |
| 3 2 2 2 | 1 12 1 1 | 17 66 | (-) 10088 | -0.015150 |
| 3 2 2 2 | 2 12 1 1 | 18 66 | (-) 10089 | 0.007451 |
| 3 2 2 2 | 3 12 1 1 | 19 66 | (-) 10090 | 0.009922 |
| 3 2 2 2 | 5 14 1 1 | 21 68 | (+) 10200 | 0.007043 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | (+) 10061 | 0.014681 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | -0.022303 |
| 2 2 3 2 | 14 11 1 1 | 45 65 | (+) 10062 | 0.007346 |
| 2 2 3 2 | 14 11 1 1 | 45 65 | (-) 10062 | -0.007281 |
| 2 2 3 2 | 15 11 1 1 | 46 65 | (-) 10063 | 0.005063 |
| 2 2 3 2 | 1 12 1 1 | 32 66 | (-) 10103 | -0.018233 |
| 2 2 3 2 | 2 12 1 1 | 33 66 | (-) 10104 | 0.009747 |
| 2 2 3 2 | 3 12 1 1 | 34 66 | (-) 10105 | 0.009927 |
| 2 2 3 2 | 5 12 1 1 | 36 66 | (-) 10107 | 0.004811 |
| 8 2 5 2 | 1 11 1 1 | 47 65 | (-) 10064 | 0.006250 |
| 8 2 5 2 | 2 11 1 1 | 48 65 | (+) 10065 | -0.009975 |
| 8 2 5 2 | 2 11 1 1 | 48 65 | (-) 10065 | 0.012314 |
| 8 2 5 2 | 3 11 1 1 | 49 65 | (-) 10066 | -0.005898 |
| 8 2 5 2 | 1 12 1 1 | 47 66 | (+) 10118 | -0.013923 |
| 8 2 5 2 | 1 12 1 1 | 47 66 | (-) 10118 | 0.018788 |
| 8 2 5 2 | 2 12 1 1 | 48 66 | (+) 10119 | -0.006079 |
| 8 2 5 2 | 2 12 1 1 | 48 66 | (-) 10119 | 0.008508 |
| 8 2 5 2 | 3 12 1 1 | 49 66 | (+) 10120 | -0.009858 |
| 8 2 5 2 | 3 12 1 1 | 49 66 | (-) 10120 | 0.013802 |
| 8 2 5 2 | 6 12 1 1 | 52 66 | (-) 10123 | 0.007441 |
| 3 3 2 3 | 9 1 1 1 | 25 70 | (+) 10312 | 0.009831 |
| 2 3 3 3 | 6 7 1 1 | 37 76 | (+) 10648 | -0.004994 |
| 3 6 5 1 | 1 2 1 1 | 69 2 | (-) 12761 | 0.004756 |
| 3 6 5 1 | 1 1 1 2 | 69 17 | (-) 14006 | -0.011606 |
| 3 6 5 1 | 1 2 1 2 | 69 18 | (-) 14089 | 0.013359 |
| 7 2 1 5 | 2 1 1 1 | 2 69 | (-) 18255 | 0.004756 |
| 7 2 1 5 | 1 1 2 1 | 17 69 | (-) 18270 | -0.011606 |
| 7 2 1 5 | 2 1 2 1 | 18 69 | (-) 18271 | 0.013359 |
| 3 2 5 5 | 2 1 1 1 | 70 69 | (-) 18323 | 0.004950 |
| 3 2 5 5 | 5 1 1 1 | 73 69 | (-) 18326 | 0.004655 |
| 3 2 5 5 | 1 2 1 1 | 69 70 | (-) 18405 | 0.004950 |
| 3 2 5 5 | 1 5 1 1 | 69 73 | (-) 18654 | 0.004655 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.198711
Printed all double excitations greater than 0.004534
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.9592 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6926 %
Double Excitation Contribution (+/-): 0.2444 % / 1.0630 %
||T1||/||T2|| : 8.6883
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 9 | | 0.983209 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 6 18 1 1 | 6 18 | (-) 7485 | 0.025330 |
| 8 1 1 5 | 1 13 2 1 | 9 101 | (-) 25107 | 0.023911 |
| 6 1 3 5 | 2 12 1 1 | 34 100 | (-) 25076 | 0.027669 |
| 4 1 5 5 | 2 12 1 1 | 50 100 | (-) 25092 | 0.027669 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.198688
Printed all double excitations greater than 0.022868
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 29465
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6000768568 16.3289219069
2 0.6363170003 17.3150663757
3 0.7138085440 19.4237185427
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -107.407229572715494
@@ 5 2 -107.370989429209246
@@ 5 3 -107.293497885569010
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.3289 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5111 %
Double Excitation Contribution : 4.4889 %
||T1||/||T2|| : 4.6127
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 89 | | 0.865696 |
| 5 1 | 1 2 | 29 | | -0.416014 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | 0.054349 |
| 5 5 1 5 | 23 3 2 1 | 51 87 | 9941 | 0.063204 |
| 1 5 5 5 | 21 2 1 1 | 109 86 | 9884 | -0.095114 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.195460
Printed all double excitations greater than 0.042374
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3151 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1213 %
Double Excitation Contribution : 4.8787 %
||T1||/||T2|| : 4.4156
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 89 | | 0.391181 |
| 1 5 | 2 1 | 90 | | -0.365623 |
| 5 1 | 1 2 | 29 | | 0.809400 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | 0.070410 |
| 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | -0.053838 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | 6469 | -0.048507 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | 8261 | -0.048507 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.195060
Printed all double excitations greater than 0.044176
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.4237 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4398 %
Double Excitation Contribution : 4.5602 %
||T1||/||T2|| : 4.5748
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 2 1 | 90 | | 0.899287 |
| 5 1 | 1 2 | 29 | | 0.321062 |
+-----------------------------------------------------------------------------+
| 7 2 3 2 | 16 2 1 1 | 88 56 | 6413 | -0.052188 |
| 5 3 1 3 | 12 3 2 1 | 40 72 | 8205 | -0.052188 |
| 5 5 1 5 | 20 4 2 1 | 48 88 | 10053 | 0.074644 |
| 1 5 5 5 | 22 2 1 1 | 110 86 | 9885 | -0.045664 |
| 1 5 5 5 | 18 3 1 1 | 106 87 | 9996 | -0.057913 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9635
Printed all single excitations greater than 0.195387
Printed all double excitations greater than 0.042709
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 58815
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5562105639 15.1352593557
2 0.6310695439 17.1722758227
3 0.7058447061 19.2070114907
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -107.451095865662538
@@ 5 2 -107.376236885636615
@@ 5 3 -107.301461723436418
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.1353 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2129 %
Double Excitation Contribution (+/-): 0.1565 % / 0.6306 %
||T1||/||T2|| : 11.2273
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 89 | | 0.837903 |
| 5 1 | 1 2 | 29 | | -0.502913 |
+-----------------------------------------------------------------------------+
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.018851 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.018851 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.199211
Printed all double excitations greater than 0.017743
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1723 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5666 %
Double Excitation Contribution (+/-): 0.2917 % / 1.1417 %
||T1||/||T2|| : 8.2924
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 89 | | 0.481792 |
| 1 5 | 2 1 | 90 | | -0.437114 |
| 5 1 | 1 2 | 29 | | 0.740986 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 3 1 1 2 | 59 28 | (-) 3164 | 0.030648 |
| 5 5 1 5 | 23 3 2 1 | 51 87 | (-) 9941 | -0.027694 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.198561
Printed all double excitations greater than 0.023945
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.2070 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5958 %
Double Excitation Contribution (+/-): 0.2896 % / 1.1147 %
||T1||/||T2|| : 8.3793
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 2 1 | 90 | | 0.880294 |
| 5 1 | 1 2 | 29 | | 0.394751 |
+-----------------------------------------------------------------------------+
| 7 2 3 2 | 16 2 1 1 | 88 56 | (-) 6413 | -0.025712 |
| 5 3 1 3 | 12 3 2 1 | 40 72 | (-) 8205 | -0.025712 |
| 1 5 5 5 | 18 3 1 1 | 106 87 | (-) 9996 | 0.036110 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.198591
Printed all double excitations greater than 0.023700
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27712
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5899648131 16.0537592009
2 0.6216981257 16.9172665600
3 0.8893720182 24.2010436936
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -107.417341616407313
@@ 6 2 -107.385608303891075
@@ 6 3 -107.117934411324597
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0538 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3863 %
Double Excitation Contribution : 4.6137 %
||T1||/||T2|| : 4.5469
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 69 | | 0.658061 |
| 6 1 | 1 2 | 17 | | 0.696308 |
+-----------------------------------------------------------------------------+
| 6 4 2 3 | 8 6 1 1 | 64 63 | 7194 | -0.056183 |
| 6 5 1 5 | 8 9 1 1 | 8 93 | 16959 | -0.049549 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.195332
Printed all double excitations greater than 0.042959
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9173 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9184 %
Double Excitation Contribution : 4.0816 %
||T1||/||T2|| : 4.8477
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 69 | | 0.720561 |
| 6 1 | 1 2 | 17 | | -0.619327 |
| 6 1 | 2 2 | 18 | | 0.218159 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | -0.047636 |
| 5 1 1 2 | 5 11 2 1 | 33 41 | 4633 | -0.041319 |
| 6 1 2 2 | 8 22 1 1 | 64 52 | 5929 | -0.041705 |
| 7 1 3 2 | 11 11 1 1 | 83 41 | 4683 | 0.045087 |
| 6 5 1 5 | 8 9 1 1 | 8 93 | 16959 | -0.044436 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.195876
Printed all double excitations greater than 0.040406
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.2010 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6541 %
Double Excitation Contribution : 4.3459 %
||T1||/||T2|| : 4.6915
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 33 | | 0.962442 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 2 18 1 2 | 2 45 | 12969 | -0.041714 |
| 6 1 1 1 | 1 18 2 2 | 17 45 | 12984 | 0.068563 |
| 6 1 1 1 | 3 18 2 2 | 19 45 | 12986 | 0.048098 |
| 5 1 2 1 | 11 17 1 2 | 43 44 | 12927 | -0.060360 |
| 2 1 5 1 | 2 17 1 2 | 70 44 | 12954 | -0.049422 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.195606
Printed all double excitations greater than 0.041694
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 55341
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5552365965 15.1087563554
2 0.6077461592 16.5376142392
3 0.8795821388 23.9346475229
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -107.452069833030180
@@ 6 2 -107.399560270386203
@@ 6 3 -107.127724290760611
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.1088 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9870 %
Double Excitation Contribution (+/-): 0.2005 % / 0.8126 %
||T1||/||T2|| : 9.8850
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 69 | | 0.283895 |
| 6 1 | 1 2 | 17 | | 0.885569 |
| 6 1 | 2 2 | 18 | | -0.338494 |
+-----------------------------------------------------------------------------+
| 7 1 3 2 | 11 11 1 1 | 83 41 | (-) 4683 | -0.020861 |
| 1 1 5 2 | 26 22 1 1 | 114 52 | (-) 5979 | -0.024725 |
| 2 1 5 1 | 9 22 1 1 | 77 22 | (-) 11135 | 0.022853 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.198984
Printed all double excitations greater than 0.020130
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5376 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7813 %
Double Excitation Contribution (+/-): 0.2092 % / 1.0095 %
||T1||/||T2|| : 9.0029
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 69 | | 0.944608 |
| 6 1 | 1 2 | 17 | | -0.237453 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 11 2 1 | 33 41 | (-) 4633 | -0.026159 |
| 6 1 2 2 | 8 22 1 1 | 64 52 | (-) 5929 | -0.026163 |
| 6 5 1 5 | 8 9 1 1 | 8 93 | (-) 16959 | 0.036795 |
| 8 5 3 5 | 5 9 1 1 | 65 93 | (-) 17016 | -0.022425 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.198778
Printed all double excitations greater than 0.022079
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.9346 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6543 %
Double Excitation Contribution (+/-): 0.3282 % / 1.0175 %
||T1||/||T2|| : 8.5622
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 33 | | 0.875872 |
| 6 1 | 2 2 | 18 | | -0.404566 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 1 18 2 2 | 17 45 | (-) 12984 | -0.023692 |
| 5 1 2 1 | 19 23 1 1 | 51 23 | (-) 11192 | 0.029760 |
| 5 1 2 1 | 11 17 1 2 | 43 44 | (-) 12927 | 0.028534 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.198650
Printed all double excitations greater than 0.023201
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27712
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5899648131 16.0537592009
2 0.6216981257 16.9172665600
3 0.8893720182 24.2010436936
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -107.417341616407242
@@ 7 2 -107.385608303890990
@@ 7 3 -107.117934411324768
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0538 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3863 %
Double Excitation Contribution : 4.6137 %
||T1||/||T2|| : 4.5469
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 69 | | 0.658061 |
| 7 1 | 1 2 | 17 | | 0.696308 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 8 25 1 1 | 64 63 | 7194 | -0.056183 |
| 7 5 1 5 | 8 9 1 1 | 8 93 | 21441 | -0.049549 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.195332
Printed all double excitations greater than 0.042959
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9173 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9184 %
Double Excitation Contribution : 4.0816 %
||T1||/||T2|| : 4.8477
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 69 | | 0.720561 |
| 7 1 | 1 2 | 17 | | -0.619327 |
| 7 1 | 2 2 | 18 | | 0.218159 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 5 3 2 1 | 33 41 | 4633 | -0.041705 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | -0.047636 |
| 6 1 2 3 | 8 14 1 1 | 64 52 | 5929 | -0.041319 |
| 1 1 5 3 | 26 14 1 1 | 114 52 | 5979 | 0.045087 |
| 7 5 1 5 | 8 9 1 1 | 8 93 | 21441 | -0.044436 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.195876
Printed all double excitations greater than 0.040406
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.2010 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6541 %
Double Excitation Contribution : 4.3459 %
||T1||/||T2|| : 4.6915
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 41 | | 0.962442 |
+-----------------------------------------------------------------------------+
| 7 2 1 2 | 10 1 2 1 | 26 55 | 18305 | -0.060360 |
| 7 2 1 2 | 2 2 1 1 | 2 56 | 18364 | 0.048098 |
| 5 2 3 2 | 13 1 1 1 | 53 55 | 18332 | -0.041714 |
| 5 2 3 2 | 28 1 1 1 | 68 55 | 18347 | -0.049422 |
| 3 2 5 2 | 15 1 1 1 | 83 55 | 18362 | 0.068563 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.195606
Printed all double excitations greater than 0.041694
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 55341
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5552365965 15.1087563554
2 0.6077461592 16.5376142392
3 0.8795821388 23.9346475229
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -107.452069833030166
@@ 7 2 -107.399560270386075
@@ 7 3 -107.127724290760597
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.1088 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9870 %
Double Excitation Contribution (+/-): 0.2005 % / 0.8126 %
||T1||/||T2|| : 9.8850
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 69 | | 0.283895 |
| 7 1 | 1 2 | 17 | | 0.885569 |
| 7 1 | 2 2 | 18 | | -0.338494 |
+-----------------------------------------------------------------------------+
| 7 1 3 3 | 11 3 1 1 | 83 41 | (-) 4683 | -0.024725 |
| 1 1 5 3 | 26 14 1 1 | 114 52 | (-) 5979 | -0.020861 |
| 3 1 5 1 | 9 22 1 1 | 77 22 | (-) 15617 | 0.022853 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.198984
Printed all double excitations greater than 0.020130
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5376 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7813 %
Double Excitation Contribution (+/-): 0.2092 % / 1.0095 %
||T1||/||T2|| : 9.0029
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 69 | | 0.944608 |
| 7 1 | 1 2 | 17 | | -0.237453 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 5 3 2 1 | 33 41 | (-) 4633 | -0.026163 |
| 6 1 2 3 | 8 14 1 1 | 64 52 | (-) 5929 | -0.026159 |
| 7 5 1 5 | 8 9 1 1 | 8 93 | (-) 21441 | 0.036795 |
| 5 5 3 5 | 25 9 1 1 | 65 93 | (-) 21498 | -0.022425 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.198778
Printed all double excitations greater than 0.022079
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.9346 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6543 %
Double Excitation Contribution (+/-): 0.3282 % / 1.0175 %
||T1||/||T2|| : 8.5622
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 41 | | 0.875872 |
| 7 1 | 2 2 | 18 | | -0.404566 |
+-----------------------------------------------------------------------------+
| 5 1 3 1 | 11 23 1 1 | 51 23 | (-) 15674 | 0.029760 |
| 7 2 1 2 | 10 1 2 1 | 26 55 | (-) 18305 | 0.028534 |
| 3 2 5 2 | 15 1 1 1 | 83 55 | (-) 18362 | -0.023692 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.198650
Printed all double excitations greater than 0.023201
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 25984
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8240904330 22.4246413973
2 0.8256214968 22.4663037603
3 0.9844569797 26.7884371137
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -107.183215996510725
@@ 8 2 -107.181684932793431
@@ 8 3 -107.022849449818963
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.4246 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0845 %
Double Excitation Contribution : 2.9155 %
||T1||/||T2|| : 5.7706
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | -0.647055 |
| 6 3 | 2 1 | 34 | | 0.253498 |
| 7 2 | 1 1 | 17 | | 0.647055 |
| 7 2 | 2 1 | 18 | | -0.253498 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | -0.007474 |
| 5 3 1 2 | 8 11 2 1 | 36 27 | 3026 | -0.008396 |
| 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | -0.010485 |
| 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | -0.007540 |
| 5 3 1 2 | 6 12 1 1 | 6 28 | 3111 | 0.008734 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | -0.008836 |
| 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | -0.007540 |
| 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | -0.008333 |
| 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | 0.007540 |
| 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | 0.008333 |
| 5 2 1 3 | 22 4 2 1 | 50 35 | 3960 | -0.008734 |
| 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | 0.007474 |
| 1 2 5 3 | 7 3 1 1 | 95 34 | 3890 | 0.008396 |
| 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | 0.010485 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | 0.008836 |
| 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | 0.007540 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | -0.013775 |
| 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | -0.013870 |
| 6 3 1 1 | 13 2 2 1 | 29 2 | 6322 | 0.007601 |
| 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | -0.013722 |
| 6 3 1 1 | 7 3 1 2 | 7 18 | 7628 | 0.009323 |
| 6 3 1 1 | 16 3 2 2 | 32 18 | 7653 | -0.014760 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | -0.013775 |
| 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | -0.013870 |
| 5 3 2 1 | 7 2 1 1 | 39 2 | 6332 | 0.007601 |
| 5 3 2 1 | 3 2 1 2 | 35 17 | 7573 | 0.015638 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | -0.008407 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | 0.016781 |
| 8 3 3 1 | 8 1 1 1 | 68 1 | 6278 | -0.007461 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | -0.013722 |
| 2 3 5 1 | 12 2 1 2 | 80 17 | 7618 | 0.009323 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | 8868 | 0.007534 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | 0.013001 |
| 2 4 5 2 | 12 5 1 1 | 80 35 | 9112 | -0.010176 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | 0.013001 |
| 6 1 1 3 | 14 22 2 1 | 30 60 | 11137 | -0.010176 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | 0.008378 |
| 6 1 1 3 | 12 23 2 1 | 28 61 | 11218 | -0.007116 |
| 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | -0.008378 |
| 2 1 5 3 | 4 1 1 1 | 72 39 | 9436 | 0.007116 |
| 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | -0.007912 |
| 6 7 1 5 | 5 7 1 1 | 5 72 | 12108 | -0.007683 |
| 7 2 1 1 | 15 2 2 1 | 31 2 | 13047 | 0.007601 |
| 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | -0.013722 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | 0.013722 |
| 7 2 1 1 | 8 3 2 2 | 24 18 | 14368 | -0.009323 |
| 7 2 1 1 | 16 3 2 2 | 32 18 | 14376 | 0.014760 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | -0.013775 |
| 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | -0.013870 |
| 8 2 2 1 | 3 2 1 2 | 35 17 | 14296 | -0.015638 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | 0.013775 |
| 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | 0.013870 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.008407 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | -0.016781 |
| 5 2 3 1 | 28 1 1 1 | 68 1 | 13001 | 0.007461 |
| 5 2 3 1 | 16 2 1 1 | 56 2 | 13072 | -0.007601 |
| 3 2 5 1 | 14 2 1 2 | 82 17 | 14343 | 0.009323 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | -0.013001 |
| 7 1 1 2 | 3 3 1 1 | 3 33 | 15592 | 0.010176 |
| 7 1 1 2 | 1 4 1 1 | 1 34 | 15673 | 0.007116 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | 0.013001 |
| 5 1 3 2 | 24 13 1 1 | 64 43 | 16483 | -0.010176 |
| 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | -0.008378 |
| 5 1 3 2 | 16 17 1 1 | 56 47 | 16807 | 0.007116 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | -0.008378 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | 16239 | -0.007534 |
| 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | 0.007912 |
| 7 6 1 5 | 5 7 1 1 | 5 72 | 18831 | 0.007683 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | -0.007474 |
| 8 1 1 1 | 4 6 1 2 | 4 33 | 21452 | -0.008135 |
| 8 1 1 1 | 7 6 1 2 | 7 33 | 21455 | -0.008396 |
| 8 1 1 1 | 1 7 1 2 | 1 34 | 21505 | 0.014297 |
| 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | -0.007540 |
| 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.010132 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | -0.021667 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | 0.013450 |
| 8 1 1 1 | 8 7 2 2 | 16 34 | 21520 | 0.013536 |
| 7 1 2 1 | 12 6 1 2 | 28 33 | 21476 | -0.026837 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | -0.015513 |
| 7 1 2 1 | 14 6 1 2 | 30 33 | 21478 | -0.010485 |
| 7 1 2 1 | 15 6 1 2 | 31 33 | 21479 | 0.014560 |
| 7 1 2 1 | 16 6 1 2 | 32 33 | 21480 | 0.017190 |
| 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | 0.007540 |
| 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | 0.007088 |
| 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | 0.024744 |
| 7 1 2 1 | 14 7 1 2 | 30 34 | 21534 | 0.009626 |
| 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | 0.021138 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | 0.008333 |
| 6 1 3 1 | 1 6 1 2 | 33 33 | 21481 | -0.010941 |
| 6 1 3 1 | 3 6 1 2 | 35 33 | 21483 | 0.007354 |
| 6 1 3 1 | 2 7 1 2 | 34 34 | 21538 | 0.012953 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | -0.027645 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | 0.018272 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | -0.007474 |
| 8 2 1 2 | 4 11 1 1 | 4 65 | 23244 | 0.008135 |
| 8 2 1 2 | 7 11 1 1 | 7 65 | 23247 | -0.008396 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | 23297 | -0.013536 |
| 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | -0.007540 |
| 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | -0.007088 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | 0.027645 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | -0.018272 |
| 8 2 1 2 | 8 12 2 1 | 16 66 | 23312 | -0.014297 |
| 7 2 2 2 | 12 11 1 1 | 28 65 | 23268 | 0.026837 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | 0.015513 |
| 7 2 2 2 | 14 11 1 1 | 30 65 | 23270 | -0.010485 |
| 7 2 2 2 | 15 11 1 1 | 31 65 | 23271 | -0.014560 |
| 7 2 2 2 | 16 11 1 1 | 32 65 | 23272 | -0.017190 |
| 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | 0.007540 |
| 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.010132 |
| 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | -0.024744 |
| 7 2 2 2 | 14 12 1 1 | 30 66 | 23326 | -0.009626 |
| 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | -0.021138 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | 0.008333 |
| 6 2 3 2 | 1 11 1 1 | 33 65 | 23273 | 0.010941 |
| 6 2 3 2 | 3 11 1 1 | 35 65 | 23275 | -0.007354 |
| 6 2 3 2 | 2 12 1 1 | 34 66 | 23330 | -0.012953 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | 0.021667 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | -0.013450 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.197063
Printed all double excitations greater than 0.006830
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.4663 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2168 %
Double Excitation Contribution : 3.7832 %
||T1||/||T2|| : 5.0431
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.650297 |
| 6 3 | 2 1 | 34 | | -0.237132 |
| 7 2 | 1 1 | 17 | | 0.650297 |
| 7 2 | 2 1 | 18 | | -0.237132 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.044862 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.044862 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.196180
Printed all double excitations greater than 0.038901
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.7884 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5030 %
Double Excitation Contribution : 4.4970 %
||T1||/||T2|| : 4.6084
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 1 | 49 | | 0.973955 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 9 11 1 1 | 97 27 | 3087 | -0.052414 |
| 5 2 1 3 | 13 4 2 1 | 41 35 | 3951 | -0.052414 |
| 5 2 1 3 | 18 11 2 1 | 46 42 | 4761 | -0.049322 |
| 7 5 2 5 | 12 13 1 1 | 28 97 | 25060 | -0.054508 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.195451
Printed all double excitations greater than 0.042412
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 51912
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7967217561 21.6799018130
2 0.8211624035 22.3449656616
3 0.9726869892 26.4681593794
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -107.210584673476774
@@ 8 2 -107.186144026009146
@@ 8 3 -107.034619440344031
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.6799 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2020 %
Double Excitation Contribution (+/-): 0.1806 % / 0.6174 %
||T1||/||T2|| : 11.1498
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.633053 |
| 6 3 | 2 1 | 34 | | -0.288362 |
| 7 2 | 1 1 | 17 | | 0.633053 |
| 7 2 | 2 1 | 18 | | -0.288362 |
+-----------------------------------------------------------------------------+
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.007579 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | -0.007120 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.006631 |
| 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | -0.006869 |
| 6 3 1 1 | 13 2 2 1 | 29 2 | (-) 6322 | 0.003875 |
| 6 3 1 1 | 14 2 2 1 | 30 2 | (-) 6323 | 0.003722 |
| 6 3 1 1 | 16 3 2 2 | 32 18 | (-) 7653 | -0.005369 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | -0.004597 |
| 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | -0.005925 |
| 5 3 2 1 | 3 2 1 2 | 35 17 | (-) 7573 | 0.007825 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.004376 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.008238 |
| 8 3 3 1 | 8 1 1 1 | 68 1 | (-) 6278 | -0.003612 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.005993 |
| 2 3 5 1 | 12 2 1 2 | 80 17 | (-) 7618 | 0.003941 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | (+) 8868 | -0.007903 |
| 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | -0.003643 |
| 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | -0.007697 |
| 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | 0.004013 |
| 2 4 5 2 | 12 5 1 1 | 80 35 | (-) 9112 | 0.003605 |
| 2 4 5 2 | 7 7 1 1 | 75 37 | (+) 9273 | -0.004288 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.005922 |
| 6 1 1 3 | 14 22 2 1 | 30 60 | (-) 11137 | -0.004587 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.003992 |
| 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | -0.003658 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.005993 |
| 7 2 1 1 | 8 3 2 2 | 24 18 | (-) 14368 | 0.003941 |
| 7 2 1 1 | 16 3 2 2 | 32 18 | (-) 14376 | -0.005369 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | 0.004597 |
| 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | 0.005925 |
| 8 2 2 1 | 3 2 1 2 | 35 17 | (-) 14296 | 0.007825 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.006631 |
| 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | -0.006869 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.004376 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.008238 |
| 5 2 3 1 | 28 1 1 1 | 68 1 | (-) 13001 | -0.003612 |
| 5 2 3 1 | 16 2 1 1 | 56 2 | (-) 13072 | 0.003875 |
| 5 2 3 1 | 17 2 1 1 | 57 2 | (-) 13073 | 0.003722 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.005922 |
| 7 1 1 2 | 3 3 1 1 | 3 33 | (-) 15592 | -0.004587 |
| 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | -0.007697 |
| 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | 0.004013 |
| 5 1 3 2 | 24 13 1 1 | 64 43 | (-) 16483 | -0.003605 |
| 5 1 3 2 | 19 15 1 1 | 59 45 | (+) 16644 | -0.004288 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.003992 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | (+) 16239 | -0.007903 |
| 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | -0.003643 |
| 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | -0.003658 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | 0.003810 |
| 8 1 1 1 | 4 6 1 2 | 4 33 | (+) 21452 | -0.004633 |
| 8 1 1 1 | 4 6 1 2 | 4 33 | (-) 21452 | 0.003972 |
| 8 1 1 1 | 7 6 1 2 | 7 33 | (-) 21455 | 0.004132 |
| 8 1 1 1 | 1 7 1 2 | 1 34 | (-) 21505 | -0.007108 |
| 8 1 1 1 | 3 7 1 2 | 3 34 | (-) 21507 | -0.004527 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | 0.010416 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | -0.006525 |
| 8 1 1 1 | 8 7 2 2 | 16 34 | (-) 21520 | -0.006496 |
| 7 1 2 1 | 12 6 1 2 | 28 33 | (+) 21476 | -0.009933 |
| 7 1 2 1 | 12 6 1 2 | 28 33 | (-) 21476 | 0.012565 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | (+) 21477 | -0.004854 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | 0.007430 |
| 7 1 2 1 | 14 6 1 2 | 30 33 | (-) 21478 | 0.005195 |
| 7 1 2 1 | 15 6 1 2 | 31 33 | (+) 21479 | 0.004787 |
| 7 1 2 1 | 15 6 1 2 | 31 33 | (-) 21479 | -0.007008 |
| 7 1 2 1 | 16 6 1 2 | 32 33 | (+) 21480 | 0.006750 |
| 7 1 2 1 | 16 6 1 2 | 32 33 | (-) 21480 | -0.008109 |
| 7 1 2 1 | 1 7 1 2 | 17 34 | (-) 21521 | -0.003790 |
| 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | -0.011669 |
| 7 1 2 1 | 14 7 1 2 | 30 34 | (-) 21534 | -0.004540 |
| 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | -0.010052 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.004242 |
| 6 1 3 1 | 1 6 1 2 | 33 33 | (-) 21481 | 0.005279 |
| 6 1 3 1 | 2 7 1 2 | 34 34 | (-) 21538 | -0.006250 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.013010 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | -0.008005 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | -0.003810 |
| 8 2 1 2 | 4 11 1 1 | 4 65 | (+) 23244 | -0.004633 |
| 8 2 1 2 | 4 11 1 1 | 4 65 | (-) 23244 | 0.003972 |
| 8 2 1 2 | 7 11 1 1 | 7 65 | (-) 23247 | -0.004132 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | 0.007120 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | (-) 23297 | -0.006496 |
| 8 2 1 2 | 2 12 1 1 | 2 66 | (-) 23298 | -0.003790 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.013010 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | -0.008005 |
| 8 2 1 2 | 8 12 2 1 | 16 66 | (-) 23312 | -0.007108 |
| 7 2 2 2 | 12 11 1 1 | 28 65 | (+) 23268 | -0.009933 |
| 7 2 2 2 | 12 11 1 1 | 28 65 | (-) 23268 | 0.012565 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | (+) 23269 | -0.004854 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | 0.007430 |
| 7 2 2 2 | 14 11 1 1 | 30 65 | (-) 23270 | -0.005195 |
| 7 2 2 2 | 15 11 1 1 | 31 65 | (+) 23271 | 0.004787 |
| 7 2 2 2 | 15 11 1 1 | 31 65 | (-) 23271 | -0.007008 |
| 7 2 2 2 | 16 11 1 1 | 32 65 | (+) 23272 | 0.006750 |
| 7 2 2 2 | 16 11 1 1 | 32 65 | (-) 23272 | -0.008109 |
| 7 2 2 2 | 2 12 1 1 | 18 66 | (-) 23314 | -0.004527 |
| 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | -0.011669 |
| 7 2 2 2 | 14 12 1 1 | 30 66 | (-) 23326 | -0.004540 |
| 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | -0.010052 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.004242 |
| 6 2 3 2 | 1 11 1 1 | 33 65 | (-) 23273 | 0.005279 |
| 6 2 3 2 | 2 12 1 1 | 34 66 | (-) 23330 | -0.006250 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.007579 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.010416 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | -0.006525 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.199200
Printed all double excitations greater than 0.003573
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.3450 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8226 %
Double Excitation Contribution (+/-): 0.2194 % / 0.9580 %
||T1||/||T2|| : 9.1614
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.651512 |
| 6 3 | 2 1 | 34 | | -0.258853 |
| 7 2 | 1 1 | 17 | | -0.651512 |
| 7 2 | 2 1 | 18 | | 0.258853 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | -0.023230 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | 0.023230 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.198819
Printed all double excitations greater than 0.021702
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.4682 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6745 %
Double Excitation Contribution (+/-): 0.1664 % / 1.1590 %
||T1||/||T2|| : 8.6282
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 1 | 49 | | 0.980875 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 9 11 1 1 | 97 27 | (-) 3087 | -0.026780 |
| 5 2 1 3 | 13 4 2 1 | 41 35 | (-) 3951 | -0.026780 |
| 7 5 2 5 | 12 13 1 1 | 28 97 | (-) 25060 | 0.028660 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.198670
Printed all double excitations greater than 0.023026
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 112
Number of t2 amplitudes : 29693
Total number of amplitudes in ccsd : 29805
Iter. 1: Coupled cluster RSTAR energy : -108.0073064295535943
Iter. 1: Coupled cluster CC3 energy : -108.0172842515974168
Iter. 2: Coupled cluster CC3 energy : -108.0173923114317773
Iter. 3: Coupled cluster CC3 energy : -108.0175460245732069
Iter. 4: Coupled cluster CC3 energy : -108.0175527644087907
Iter. 5: Coupled cluster CC3 energy : -108.0175494556277158
Iter. 6: Coupled cluster CC3 energy : -108.0175499601223237
Iter. 7: Coupled cluster CC3 energy : -108.0175499866032993
Iter. 8: Coupled cluster CC3 energy : -108.0175499853498309
CC3 energy converged to within 0.10D-07 is -108.017549985350
Final 2-norm of the CC vector function: 5.08392312D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -107.6623185511
Total RSTAR energy: -108.0073064296
Total CC3 energy: -108.0175499853
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 29805
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.732054
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6266142292 17.0510405414
2 0.6408027468 17.4371297450
3 0.7295217623 19.8512969627
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.390935756179715
@@ 1 2 -107.376747238586006
@@ 1 3 -107.288028223078001
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.0510 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8851 %
Double Excitation Contribution : 5.1149 %
||T1||/||T2|| : 4.3071
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 29 | | -0.216805 |
| 5 5 | 1 1 | 85 | | 0.935900 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 85 28 | 3598 | -0.076263 |
| 5 5 5 5 | 1 1 1 1 | 85 85 | 3655 | 0.066740 |
| 6 5 2 1 | 2 1 1 2 | 58 29 | 16137 | -0.058116 |
| 7 5 3 1 | 2 1 1 2 | 74 29 | 17185 | -0.058116 |
| 1 5 5 1 | 1 1 1 2 | 89 29 | 18400 | -0.048690 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.194818
Printed all double excitations greater than 0.045232
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.4371 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4063 %
Double Excitation Contribution : 5.5937 %
||T1||/||T2|| : 4.1082
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.946064 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.077603 |
| 5 1 5 1 | 1 1 1 2 | 85 28 | 3598 | 0.071066 |
| 1 6 5 2 | 1 2 1 1 | 89 58 | 18429 | -0.059896 |
| 1 7 5 3 | 1 2 1 1 | 89 74 | 18445 | -0.059896 |
| 1 1 5 5 | 1 1 1 1 | 89 89 | 18460 | -0.050187 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9570
Printed all single excitations greater than 0.194326
Printed all double excitations greater than 0.047302
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.8513 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9349 %
Double Excitation Contribution : 6.0651 %
||T1||/||T2|| : 3.9354
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 29 | | 0.922160 |
| 5 5 | 1 1 | 85 | | 0.202433 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 29 28 | 434 | -0.095454 |
| 1 1 1 1 | 5 2 2 2 | 32 29 | 525 | 0.049344 |
| 5 1 5 1 | 1 2 1 2 | 85 29 | 3599 | 0.060365 |
| 1 6 5 2 | 2 1 1 1 | 90 57 | 18517 | 0.049292 |
| 1 6 5 2 | 2 2 1 1 | 90 58 | 18518 | -0.061267 |
| 1 7 5 3 | 2 1 1 1 | 90 73 | 18533 | 0.049292 |
| 1 7 5 3 | 2 2 1 1 | 90 74 | 18534 | -0.061267 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9586
Printed all single excitations greater than 0.193840
Printed all double excitations greater than 0.049255
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= 0.729522
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.626611 17.050961
2 0.640799 17.437034
3 0.729520 19.851246
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -107.288030113823396
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.0510 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8851 %
Double Excitation Contribution : 5.1149 %
||T1||/||T2|| : 4.3071
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 29 | | -0.216809 |
| 5 5 | 1 1 | 85 | | 0.935896 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 85 28 | 3598 | -0.076260 |
| 5 5 5 5 | 1 1 1 1 | 85 85 | 3655 | 0.066740 |
| 6 5 2 1 | 2 1 1 2 | 58 29 | 16137 | -0.058116 |
| 7 5 3 1 | 2 1 1 2 | 74 29 | 17185 | -0.058116 |
| 1 5 5 1 | 1 1 1 2 | 89 29 | 18400 | -0.048689 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.194818
Printed all double excitations greater than 0.045232
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.4370 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4063 %
Double Excitation Contribution : 5.5937 %
||T1||/||T2|| : 4.1082
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.946065 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.077604 |
| 5 1 5 1 | 1 1 1 2 | 85 28 | 3598 | 0.071065 |
| 1 6 5 2 | 1 2 1 1 | 89 58 | 18429 | -0.059896 |
| 1 7 5 3 | 1 2 1 1 | 89 74 | 18445 | -0.059896 |
| 1 1 5 5 | 1 1 1 1 | 89 89 | 18460 | -0.050187 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9570
Printed all single excitations greater than 0.194326
Printed all double excitations greater than 0.047302
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.8512 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9349 %
Double Excitation Contribution : 6.0651 %
||T1||/||T2|| : 3.9354
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 29 | | 0.922161 |
| 5 5 | 1 1 | 85 | | 0.202429 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 29 28 | 434 | -0.095454 |
| 1 1 1 1 | 5 2 2 2 | 32 29 | 525 | 0.049344 |
| 5 1 5 1 | 1 2 1 2 | 85 29 | 3599 | 0.060365 |
| 1 6 5 2 | 2 1 1 1 | 90 57 | 18517 | 0.049292 |
| 1 6 5 2 | 2 2 1 1 | 90 58 | 18518 | -0.061267 |
| 1 7 5 3 | 2 1 1 1 | 90 73 | 18533 | 0.049292 |
| 1 7 5 3 | 2 2 1 1 | 90 74 | 18534 | -0.061267 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9586
Printed all single excitations greater than 0.193840
Printed all double excitations greater than 0.049255
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= 0.640799
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.626600 17.050664
2 0.640818 17.437532
Converged root to diff. -0.000018 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -107.376732467508845
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.0507 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9175 %
Double Excitation Contribution : 5.0825 %
||T1||/||T2|| : 4.3215
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 29 | | -0.216686 |
| 5 5 | 1 1 | 85 | | 0.936195 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 85 28 | 3598 | -0.075927 |
| 5 5 5 5 | 1 1 1 1 | 85 85 | 3655 | 0.066403 |
| 6 5 2 1 | 2 1 1 2 | 58 29 | 16137 | -0.057951 |
| 7 5 3 1 | 2 1 1 2 | 74 29 | 17185 | -0.057951 |
| 1 5 5 1 | 1 1 1 2 | 89 29 | 18400 | -0.048547 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.194851
Printed all double excitations greater than 0.045089
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.4375 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4434 %
Double Excitation Contribution : 5.5566 %
||T1||/||T2|| : 4.1227
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.946509 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.077103 |
| 5 1 5 1 | 1 1 1 2 | 85 28 | 3598 | 0.070491 |
| 1 6 5 2 | 1 2 1 1 | 89 58 | 18429 | -0.059790 |
| 1 7 5 3 | 1 2 1 1 | 89 74 | 18445 | -0.059790 |
| 1 1 5 5 | 1 1 1 1 | 89 89 | 18460 | -0.050012 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9573
Printed all single excitations greater than 0.194364
Printed all double excitations greater than 0.047145
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.626600
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.626601 17.050667
Converged root to diff. -0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -107.390949484813476
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.0507 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9222 %
Double Excitation Contribution : 5.0778 %
||T1||/||T2|| : 4.3236
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 29 | | -0.216704 |
| 5 5 | 1 1 | 85 | | 0.936215 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 85 28 | 3598 | -0.075871 |
| 5 5 5 5 | 1 1 1 1 | 85 85 | 3655 | 0.066352 |
| 6 5 2 1 | 2 1 1 2 | 58 29 | 16137 | -0.057925 |
| 7 5 3 1 | 2 1 1 2 | 74 29 | 17185 | -0.057925 |
| 1 5 5 1 | 1 1 1 2 | 89 29 | 18400 | -0.048528 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.194856
Printed all double excitations greater than 0.045068
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 59498
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.719590
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5600005209 15.2383893310
2 0.6271141286 17.0646434973
3 0.7175232430 19.5248006460
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.457549464484657
@@ 1 2 -107.390435856733475
@@ 1 3 -107.300026742306599
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2384 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0373 %
Double Excitation Contribution (+/-): 0.2910 % / 0.6717 %
||T1||/||T2|| : 10.1426
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.698966 |
| 5 5 | 1 1 | 85 | | -0.676545 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 85 28 | (+) 3598 | 0.024809 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.199035
Printed all double excitations greater than 0.019624
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0646 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0537 %
Double Excitation Contribution (+/-): 0.4476 % / 1.4988 %
||T1||/||T2|| : 7.0978
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.659565 |
| 1 1 | 2 2 | 29 | | -0.324947 |
| 5 5 | 1 1 | 85 | | 0.653234 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 85 28 | (-) 3598 | 0.047551 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.198044
Printed all double excitations greater than 0.027902
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.5248 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1048 %
Double Excitation Contribution (+/-): 0.4239 % / 1.4713 %
||T1||/||T2|| : 7.1949
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 29 | | 0.919153 |
| 5 5 | 1 1 | 85 | | 0.282592 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 29 28 | (-) 434 | 0.034231 |
| 5 1 5 1 | 1 2 1 2 | 85 29 | (-) 3599 | 0.037813 |
| 1 6 5 2 | 2 2 1 1 | 90 58 | (-) 18518 | 0.030581 |
| 1 7 5 3 | 2 2 1 1 | 90 74 | (-) 18534 | 0.030581 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.198096
Printed all double excitations greater than 0.027533
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= 0.717523
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.559998 15.238312
2 0.627108 17.064488
3 0.717518 19.524654
Converged root to diff. 0.000005 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -107.300032129387816
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2383 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0373 %
Double Excitation Contribution (+/-): 0.2910 % / 0.6717 %
||T1||/||T2|| : 10.1426
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.698968 |
| 5 5 | 1 1 | 85 | | -0.676543 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 85 28 | (+) 3598 | 0.024809 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.199035
Printed all double excitations greater than 0.019624
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0645 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0537 %
Double Excitation Contribution (+/-): 0.4476 % / 1.4988 %
||T1||/||T2|| : 7.0978
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.659566 |
| 1 1 | 2 2 | 29 | | -0.324941 |
| 5 5 | 1 1 | 85 | | 0.653236 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 85 28 | (-) 3598 | 0.047551 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.198044
Printed all double excitations greater than 0.027902
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.5247 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1048 %
Double Excitation Contribution (+/-): 0.4239 % / 1.4713 %
||T1||/||T2|| : 7.1949
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 29 | | 0.919156 |
| 5 5 | 1 1 | 85 | | 0.282585 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 29 28 | (-) 434 | 0.034231 |
| 5 1 5 1 | 1 2 1 2 | 85 29 | (-) 3599 | 0.037813 |
| 1 6 5 2 | 2 2 1 1 | 90 58 | (-) 18518 | 0.030581 |
| 1 7 5 3 | 2 2 1 1 | 90 74 | (-) 18534 | 0.030581 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.198096
Printed all double excitations greater than 0.027533
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= 0.627108
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.559971 15.237591
2 0.627121 17.064820
Converged root to diff. -0.000012 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -107.390429372516621
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2376 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0422 %
Double Excitation Contribution (+/-): 0.2888 % / 0.6690 %
||T1||/||T2|| : 10.1691
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.698882 |
| 5 5 | 1 1 | 85 | | -0.676673 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 85 28 | (+) 3598 | 0.024644 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.199040
Printed all double excitations greater than 0.019573
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0648 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0680 %
Double Excitation Contribution (+/-): 0.4443 % / 1.4878 %
||T1||/||T2|| : 7.1245
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.659894 |
| 1 1 | 2 2 | 29 | | -0.324928 |
| 5 5 | 1 1 | 85 | | 0.653022 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 85 28 | (-) 3598 | 0.047222 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.198059
Printed all double excitations greater than 0.027800
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.559971
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.559952 15.237062
Converged root to diff. 0.000019 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -107.457598260974564
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2371 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0453 %
Double Excitation Contribution (+/-): 0.2875 % / 0.6673 %
||T1||/||T2|| : 10.1853
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.698907 |
| 5 5 | 1 1 | 85 | | -0.676682 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 85 28 | (+) 3598 | 0.024557 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.199043
Printed all double excitations greater than 0.019542
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27720
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.857720
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6114009385 16.6370658431
2 0.6291803165 17.1208673283
3 0.8534812697 23.2244067468
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.406149046878824
@@ 2 2 -107.388369668897695
@@ 2 3 -107.164068715613595
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6371 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4254 %
Double Excitation Contribution : 5.5746 %
||T1||/||T2|| : 4.1157
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.290192 |
| 6 5 | 1 1 | 66 | | 0.907563 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 3 7 2 1 | 18 91 | 7308 | -0.070631 |
| 6 5 5 5 | 10 7 1 1 | 75 91 | 7365 | 0.049905 |
| 6 5 1 1 | 5 24 1 1 | 5 24 | 15360 | -0.056204 |
| 6 5 1 1 | 4 24 2 1 | 20 24 | 15375 | -0.053496 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.064984 |
| 2 5 5 1 | 4 23 1 1 | 72 23 | 15344 | -0.061693 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.194346
Printed all double excitations greater than 0.047221
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1209 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3306 %
Double Excitation Contribution : 5.6694 %
||T1||/||T2|| : 4.0790
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.917634 |
| 6 5 | 1 1 | 66 | | -0.275314 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 22 1 1 | 7 22 | 1708 | -0.097818 |
| 4 1 3 1 | 7 22 1 1 | 64 22 | 1765 | 0.057239 |
| 6 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.049016 |
| 6 1 1 5 | 9 8 1 1 | 9 96 | 21340 | -0.060266 |
| 2 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.048931 |
| 2 1 5 5 | 8 7 1 1 | 76 95 | 21324 | -0.060049 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.194248
Printed all double excitations greater than 0.047621
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.2244 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8272 %
Double Excitation Contribution : 5.1728 %
||T1||/||T2|| : 4.2816
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.955197 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 16 1 2 | 13 43 | 3415 | -0.062521 |
| 2 1 1 1 | 13 16 2 2 | 28 43 | 3430 | -0.049830 |
| 1 1 2 1 | 13 16 1 2 | 43 43 | 3445 | 0.059094 |
| 6 1 5 1 | 2 15 1 2 | 67 42 | 3388 | -0.072956 |
| 2 5 1 5 | 3 7 2 1 | 18 91 | 7308 | 0.046464 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.194759
Printed all double excitations greater than 0.045488
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= 0.853481
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.611399 16.637016
2 0.629178 17.120797
3 0.853480 23.224379
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -107.164069740428445
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6370 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4254 %
Double Excitation Contribution : 5.5746 %
||T1||/||T2|| : 4.1157
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.290212 |
| 6 5 | 1 1 | 66 | | 0.907557 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 3 7 2 1 | 18 91 | 7308 | -0.070631 |
| 6 5 5 5 | 10 7 1 1 | 75 91 | 7365 | 0.049904 |
| 6 5 1 1 | 5 24 1 1 | 5 24 | 15360 | -0.056204 |
| 6 5 1 1 | 4 24 2 1 | 20 24 | 15375 | -0.053495 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.064984 |
| 2 5 5 1 | 4 23 1 1 | 72 23 | 15344 | -0.061693 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.194346
Printed all double excitations greater than 0.047221
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1208 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3306 %
Double Excitation Contribution : 5.6694 %
||T1||/||T2|| : 4.0790
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.917614 |
| 6 5 | 1 1 | 66 | | -0.275378 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 22 1 1 | 7 22 | 1708 | -0.097816 |
| 4 1 3 1 | 7 22 1 1 | 64 22 | 1765 | 0.057237 |
| 6 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.049015 |
| 6 1 1 5 | 9 8 1 1 | 9 96 | 21340 | -0.060265 |
| 2 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.048931 |
| 2 1 5 5 | 8 7 1 1 | 76 95 | 21324 | -0.060048 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.194248
Printed all double excitations greater than 0.047621
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.2244 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8272 %
Double Excitation Contribution : 5.1728 %
||T1||/||T2|| : 4.2816
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.955197 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 16 1 2 | 13 43 | 3415 | -0.062521 |
| 2 1 1 1 | 13 16 2 2 | 28 43 | 3430 | -0.049830 |
| 1 1 2 1 | 13 16 1 2 | 43 43 | 3445 | 0.059094 |
| 6 1 5 1 | 2 15 1 2 | 67 42 | 3388 | -0.072956 |
| 2 5 1 5 | 3 7 2 1 | 18 91 | 7308 | 0.046464 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.194759
Printed all double excitations greater than 0.045488
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= 0.629178
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.611398 16.636988
2 0.629231 17.122253
Converged root to diff. -0.000053 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -107.388318751826276
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6370 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5005 %
Double Excitation Contribution : 5.4995 %
||T1||/||T2|| : 4.1453
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.290816 |
| 6 5 | 1 1 | 66 | | 0.907816 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 3 7 2 1 | 18 91 | 7308 | -0.069639 |
| 6 5 5 5 | 10 7 1 1 | 75 91 | 7365 | 0.049277 |
| 6 5 1 1 | 5 24 1 1 | 5 24 | 15360 | -0.055843 |
| 6 5 1 1 | 4 24 2 1 | 20 24 | 15375 | -0.052933 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.064332 |
| 2 5 5 1 | 4 23 1 1 | 72 23 | 15344 | -0.061328 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.194423
Printed all double excitations greater than 0.046902
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1223 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4316 %
Double Excitation Contribution : 5.5684 %
||T1||/||T2|| : 4.1181
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.917188 |
| 6 5 | 1 1 | 66 | | -0.278423 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 22 1 1 | 7 22 | 1708 | -0.096150 |
| 4 1 3 1 | 7 22 1 1 | 64 22 | 1765 | 0.056231 |
| 6 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.048444 |
| 6 1 1 5 | 9 8 1 1 | 9 96 | 21340 | -0.059835 |
| 2 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.048414 |
| 2 1 5 5 | 8 7 1 1 | 76 95 | 21324 | -0.059640 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.194352
Printed all double excitations greater than 0.047195
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.611398
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.611400 16.637033
Converged root to diff. -0.000002 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -107.406150251904094
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6370 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5055 %
Double Excitation Contribution : 5.4945 %
||T1||/||T2|| : 4.1473
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.290829 |
| 6 5 | 1 1 | 66 | | 0.907842 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 3 7 2 1 | 18 91 | 7308 | -0.069577 |
| 6 5 5 5 | 10 7 1 1 | 75 91 | 7365 | 0.049238 |
| 6 5 1 1 | 5 24 1 1 | 5 24 | 15360 | -0.055820 |
| 6 5 1 1 | 4 24 2 1 | 20 24 | 15375 | -0.052894 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.064293 |
| 2 5 5 1 | 4 23 1 1 | 72 23 | 15344 | -0.061305 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.194428
Printed all double excitations greater than 0.046881
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 55359
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.846295
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5362414539 14.5918722305
2 0.6191538886 16.8480343480
3 0.8428830236 22.9360137991
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.481308531482881
@@ 2 2 -107.398396096741806
@@ 2 3 -107.174666961752919
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.5919 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8871 %
Double Excitation Contribution (+/-): 0.1967 % / 0.9162 %
||T1||/||T2|| : 9.4263
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 66 | | 0.909503 |
| 6 5 | 2 1 | 67 | | -0.352385 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.023572 |
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.021963 |
| 6 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | 0.027800 |
| 6 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.024281 |
| 2 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | 0.023707 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.198884
Printed all double excitations greater than 0.021099
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8480 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2565 %
Double Excitation Contribution (+/-): 0.3909 % / 1.3526 %
||T1||/||T2|| : 7.5070
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.965169 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | 0.035047 |
| 4 1 3 1 | 7 22 1 1 | 64 22 | (-) 1765 | -0.031866 |
| 6 1 1 5 | 9 8 1 1 | 9 96 | (-) 21340 | 0.030920 |
| 2 1 5 5 | 8 7 1 1 | 76 95 | (-) 21324 | 0.030597 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.198249
Printed all double excitations greater than 0.026409
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.9360 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3462 %
Double Excitation Contribution (+/-): 0.4247 % / 1.2291 %
||T1||/||T2|| : 7.7114
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.935566 |
| 6 5 | 2 1 | 67 | | 0.227748 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 16 1 2 | 13 43 | (-) 3415 | 0.025966 |
| 1 1 2 1 | 13 16 1 2 | 43 43 | (-) 3445 | -0.029210 |
| 6 1 5 1 | 2 15 1 2 | 67 42 | (-) 3388 | 0.030093 |
| 2 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.033666 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.198339
Printed all double excitations greater than 0.025720
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= 0.842883
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.536238 14.591765
2 0.619145 16.847802
3 0.842877 22.935839
Converged root to diff. 0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -107.174673385716446
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.5918 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8871 %
Double Excitation Contribution (+/-): 0.1967 % / 0.9162 %
||T1||/||T2|| : 9.4263
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 66 | | 0.909502 |
| 6 5 | 2 1 | 67 | | -0.352384 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.023572 |
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.021963 |
| 6 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | 0.027800 |
| 6 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.024281 |
| 2 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | 0.023707 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.198884
Printed all double excitations greater than 0.021099
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8478 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2565 %
Double Excitation Contribution (+/-): 0.3909 % / 1.3526 %
||T1||/||T2|| : 7.5070
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.965167 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | 0.035047 |
| 4 1 3 1 | 7 22 1 1 | 64 22 | (-) 1765 | -0.031866 |
| 6 1 1 5 | 9 8 1 1 | 9 96 | (-) 21340 | 0.030920 |
| 2 1 5 5 | 8 7 1 1 | 76 95 | (-) 21324 | 0.030597 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.198249
Printed all double excitations greater than 0.026409
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.9358 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3462 %
Double Excitation Contribution (+/-): 0.4247 % / 1.2291 %
||T1||/||T2|| : 7.7115
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.935566 |
| 6 5 | 2 1 | 67 | | 0.227751 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 16 1 2 | 13 43 | (-) 3415 | 0.025966 |
| 1 1 2 1 | 13 16 1 2 | 43 43 | (-) 3445 | -0.029210 |
| 6 1 5 1 | 2 15 1 2 | 67 42 | (-) 3388 | 0.030093 |
| 2 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.033666 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.198339
Printed all double excitations greater than 0.025720
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= 0.619145
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.536241 14.591866
2 0.619157 16.848119
Converged root to diff. -0.000012 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -107.398392978836796
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.5919 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8997 %
Double Excitation Contribution (+/-): 0.1946 % / 0.9057 %
||T1||/||T2|| : 9.4808
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 66 | | 0.909596 |
| 6 5 | 2 1 | 67 | | -0.352077 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.023237 |
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.021750 |
| 6 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | 0.027644 |
| 6 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.024023 |
| 2 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | 0.023583 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.198897
Printed all double excitations greater than 0.020979
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8481 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2863 %
Double Excitation Contribution (+/-): 0.3840 % / 1.3297 %
||T1||/||T2|| : 7.5732
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.965187 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | 0.034464 |
| 4 1 3 1 | 7 22 1 1 | 64 22 | (-) 1765 | -0.031377 |
| 6 1 1 5 | 9 8 1 1 | 9 96 | (-) 21340 | 0.030725 |
| 2 1 5 5 | 8 7 1 1 | 76 95 | (-) 21324 | 0.030414 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.198279
Printed all double excitations greater than 0.026182
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.536241
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.536242 14.591881
Converged root to diff. -0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -107.481308216972550
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.5919 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9033 %
Double Excitation Contribution (+/-): 0.1938 % / 0.9028 %
||T1||/||T2|| : 9.4966
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 66 | | 0.909651 |
| 6 5 | 2 1 | 67 | | -0.351992 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.023147 |
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.021695 |
| 6 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | 0.027601 |
| 6 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.023952 |
| 2 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | 0.023546 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.198900
Printed all double excitations greater than 0.020944
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27720
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.857720
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6114009385 16.6370658431
2 0.6291803165 17.1208673283
3 0.8534812697 23.2244067468
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.406149046878824
@@ 3 2 -107.388369668897724
@@ 3 3 -107.164068715613595
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6371 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4254 %
Double Excitation Contribution : 5.5746 %
||T1||/||T2|| : 4.1157
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.290192 |
| 7 5 | 1 1 | 66 | | 0.907563 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 3 7 2 1 | 18 91 | 7308 | -0.070631 |
| 7 5 5 5 | 10 7 1 1 | 75 91 | 7365 | 0.049905 |
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.064984 |
| 7 5 1 1 | 5 24 1 1 | 5 24 | 15360 | -0.061693 |
| 7 5 1 1 | 4 24 2 1 | 20 24 | 15375 | -0.053496 |
| 3 5 5 1 | 4 23 1 1 | 72 23 | 15344 | -0.056204 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.194346
Printed all double excitations greater than 0.047221
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1209 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3306 %
Double Excitation Contribution : 5.6694 %
||T1||/||T2|| : 4.0790
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.917634 |
| 7 5 | 1 1 | 66 | | -0.275314 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 22 1 1 | 7 22 | 1708 | -0.097818 |
| 1 1 3 1 | 26 22 1 1 | 64 22 | 1765 | 0.057239 |
| 7 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.048931 |
| 7 1 1 5 | 9 8 1 1 | 9 96 | 21340 | -0.060049 |
| 3 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.049016 |
| 3 1 5 5 | 8 7 1 1 | 76 95 | 21324 | -0.060266 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.194248
Printed all double excitations greater than 0.047621
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.2244 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8272 %
Double Excitation Contribution : 5.1728 %
||T1||/||T2|| : 4.2816
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | 0.955197 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 27 2 2 | 18 54 | 4311 | -0.049830 |
| 4 1 2 1 | 3 27 1 2 | 33 54 | 4326 | -0.062521 |
| 1 1 3 1 | 10 27 1 2 | 48 54 | 4341 | 0.059094 |
| 7 1 5 1 | 7 26 1 2 | 72 53 | 4284 | -0.072956 |
| 3 5 1 5 | 3 7 2 1 | 18 91 | 7308 | 0.046464 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.194759
Printed all double excitations greater than 0.045488
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= 0.853481
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.611399 16.637016
2 0.629178 17.120797
3 0.853480 23.224379
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -107.164069740428445
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6370 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4254 %
Double Excitation Contribution : 5.5746 %
||T1||/||T2|| : 4.1157
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.290212 |
| 7 5 | 1 1 | 66 | | 0.907557 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 3 7 2 1 | 18 91 | 7308 | -0.070631 |
| 7 5 5 5 | 10 7 1 1 | 75 91 | 7365 | 0.049904 |
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.064984 |
| 7 5 1 1 | 5 24 1 1 | 5 24 | 15360 | -0.061693 |
| 7 5 1 1 | 4 24 2 1 | 20 24 | 15375 | -0.053495 |
| 3 5 5 1 | 4 23 1 1 | 72 23 | 15344 | -0.056204 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.194346
Printed all double excitations greater than 0.047221
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1208 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3306 %
Double Excitation Contribution : 5.6694 %
||T1||/||T2|| : 4.0790
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.917614 |
| 7 5 | 1 1 | 66 | | -0.275378 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 22 1 1 | 7 22 | 1708 | -0.097816 |
| 1 1 3 1 | 26 22 1 1 | 64 22 | 1765 | 0.057237 |
| 7 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.048931 |
| 7 1 1 5 | 9 8 1 1 | 9 96 | 21340 | -0.060048 |
| 3 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.049015 |
| 3 1 5 5 | 8 7 1 1 | 76 95 | 21324 | -0.060265 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.194248
Printed all double excitations greater than 0.047621
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.2244 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8272 %
Double Excitation Contribution : 5.1728 %
||T1||/||T2|| : 4.2816
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | 0.955197 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 27 2 2 | 18 54 | 4311 | -0.049830 |
| 4 1 2 1 | 3 27 1 2 | 33 54 | 4326 | -0.062521 |
| 1 1 3 1 | 10 27 1 2 | 48 54 | 4341 | 0.059094 |
| 7 1 5 1 | 7 26 1 2 | 72 53 | 4284 | -0.072956 |
| 3 5 1 5 | 3 7 2 1 | 18 91 | 7308 | 0.046464 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.194759
Printed all double excitations greater than 0.045488
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= 0.629178
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.611398 16.636988
2 0.629231 17.122253
Converged root to diff. -0.000053 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -107.388318751826304
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6370 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5005 %
Double Excitation Contribution : 5.4995 %
||T1||/||T2|| : 4.1453
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.290816 |
| 7 5 | 1 1 | 66 | | 0.907816 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 3 7 2 1 | 18 91 | 7308 | -0.069639 |
| 7 5 5 5 | 10 7 1 1 | 75 91 | 7365 | 0.049277 |
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.064332 |
| 7 5 1 1 | 5 24 1 1 | 5 24 | 15360 | -0.061328 |
| 7 5 1 1 | 4 24 2 1 | 20 24 | 15375 | -0.052933 |
| 3 5 5 1 | 4 23 1 1 | 72 23 | 15344 | -0.055843 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.194423
Printed all double excitations greater than 0.046902
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1223 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4316 %
Double Excitation Contribution : 5.5684 %
||T1||/||T2|| : 4.1181
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.917188 |
| 7 5 | 1 1 | 66 | | -0.278423 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 22 1 1 | 7 22 | 1708 | -0.096150 |
| 1 1 3 1 | 26 22 1 1 | 64 22 | 1765 | 0.056231 |
| 7 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.048414 |
| 7 1 1 5 | 9 8 1 1 | 9 96 | 21340 | -0.059640 |
| 3 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.048444 |
| 3 1 5 5 | 8 7 1 1 | 76 95 | 21324 | -0.059835 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.194352
Printed all double excitations greater than 0.047195
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.611398
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.611400 16.637033
Converged root to diff. -0.000002 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -107.406150251904094
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6370 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5055 %
Double Excitation Contribution : 5.4945 %
||T1||/||T2|| : 4.1473
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.290829 |
| 7 5 | 1 1 | 66 | | 0.907842 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 3 7 2 1 | 18 91 | 7308 | -0.069577 |
| 7 5 5 5 | 10 7 1 1 | 75 91 | 7365 | 0.049238 |
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.064293 |
| 7 5 1 1 | 5 24 1 1 | 5 24 | 15360 | -0.061305 |
| 7 5 1 1 | 4 24 2 1 | 20 24 | 15375 | -0.052894 |
| 3 5 5 1 | 4 23 1 1 | 72 23 | 15344 | -0.055820 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.194428
Printed all double excitations greater than 0.046881
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 55359
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.846295
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5362414539 14.5918722305
2 0.6191538886 16.8480343480
3 0.8428830236 22.9360137991
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.481308531482881
@@ 3 2 -107.398396096741820
@@ 3 3 -107.174666961752934
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.5919 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8871 %
Double Excitation Contribution (+/-): 0.1967 % / 0.9162 %
||T1||/||T2|| : 9.4263
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 66 | | 0.909503 |
| 7 5 | 2 1 | 67 | | -0.352385 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.023572 |
| 7 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | 0.023707 |
| 7 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.024281 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.021963 |
| 3 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | 0.027800 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.198884
Printed all double excitations greater than 0.021099
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8480 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2565 %
Double Excitation Contribution (+/-): 0.3909 % / 1.3526 %
||T1||/||T2|| : 7.5070
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.965169 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | 0.035047 |
| 1 1 3 1 | 26 22 1 1 | 64 22 | (-) 1765 | -0.031866 |
| 7 1 1 5 | 9 8 1 1 | 9 96 | (-) 21340 | 0.030597 |
| 3 1 5 5 | 8 7 1 1 | 76 95 | (-) 21324 | 0.030920 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.198249
Printed all double excitations greater than 0.026409
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.9360 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3462 %
Double Excitation Contribution (+/-): 0.4247 % / 1.2291 %
||T1||/||T2|| : 7.7114
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | 0.935566 |
| 7 5 | 2 1 | 67 | | 0.227748 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 3 27 1 2 | 33 54 | (-) 4326 | 0.025966 |
| 1 1 3 1 | 10 27 1 2 | 48 54 | (-) 4341 | -0.029210 |
| 7 1 5 1 | 7 26 1 2 | 72 53 | (-) 4284 | 0.030093 |
| 3 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.033666 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.198339
Printed all double excitations greater than 0.025720
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= 0.842883
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.536238 14.591765
2 0.619145 16.847802
3 0.842877 22.935839
Converged root to diff. 0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -107.174673385716446
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.5918 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8871 %
Double Excitation Contribution (+/-): 0.1967 % / 0.9162 %
||T1||/||T2|| : 9.4263
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 66 | | 0.909502 |
| 7 5 | 2 1 | 67 | | -0.352384 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.023572 |
| 7 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | 0.023707 |
| 7 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.024281 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.021963 |
| 3 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | 0.027800 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.198884
Printed all double excitations greater than 0.021099
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8478 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2565 %
Double Excitation Contribution (+/-): 0.3909 % / 1.3526 %
||T1||/||T2|| : 7.5070
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.965167 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | 0.035047 |
| 1 1 3 1 | 26 22 1 1 | 64 22 | (-) 1765 | -0.031866 |
| 7 1 1 5 | 9 8 1 1 | 9 96 | (-) 21340 | 0.030597 |
| 3 1 5 5 | 8 7 1 1 | 76 95 | (-) 21324 | 0.030920 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.198249
Printed all double excitations greater than 0.026409
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.9358 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3462 %
Double Excitation Contribution (+/-): 0.4247 % / 1.2291 %
||T1||/||T2|| : 7.7115
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | 0.935566 |
| 7 5 | 2 1 | 67 | | 0.227751 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 3 27 1 2 | 33 54 | (-) 4326 | 0.025966 |
| 1 1 3 1 | 10 27 1 2 | 48 54 | (-) 4341 | -0.029210 |
| 7 1 5 1 | 7 26 1 2 | 72 53 | (-) 4284 | 0.030093 |
| 3 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.033666 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.198339
Printed all double excitations greater than 0.025720
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= 0.619145
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.536241 14.591866
2 0.619157 16.848119
Converged root to diff. -0.000012 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -107.398392978836824
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.5919 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8997 %
Double Excitation Contribution (+/-): 0.1946 % / 0.9057 %
||T1||/||T2|| : 9.4808
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 66 | | 0.909596 |
| 7 5 | 2 1 | 67 | | -0.352077 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.023237 |
| 7 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | 0.023583 |
| 7 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.024023 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.021750 |
| 3 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | 0.027644 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.198897
Printed all double excitations greater than 0.020979
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8481 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2863 %
Double Excitation Contribution (+/-): 0.3840 % / 1.3297 %
||T1||/||T2|| : 7.5732
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.965187 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | 0.034464 |
| 1 1 3 1 | 26 22 1 1 | 64 22 | (-) 1765 | -0.031377 |
| 7 1 1 5 | 9 8 1 1 | 9 96 | (-) 21340 | 0.030414 |
| 3 1 5 5 | 8 7 1 1 | 76 95 | (-) 21324 | 0.030725 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.198279
Printed all double excitations greater than 0.026182
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.536241
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.536242 14.591881
Converged root to diff. -0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -107.481308216972550
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.5919 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9033 %
Double Excitation Contribution (+/-): 0.1938 % / 0.9028 %
||T1||/||T2|| : 9.4966
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 66 | | 0.909651 |
| 7 5 | 2 1 | 67 | | -0.351992 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.023147 |
| 7 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | 0.023546 |
| 7 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.023952 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.021695 |
| 3 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | 0.027601 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.198900
Printed all double excitations greater than 0.020944
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 25992
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.003741
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8627542967 23.4767386465
2 0.8666622857 23.5830804357
3 1.0003073296 27.2197470751
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.154795688643617
@@ 4 2 -107.150887699678321
@@ 4 3 -107.017242655699889
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.4767 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9976 %
Double Excitation Contribution : 5.0024 %
||T1||/||T2|| : 4.3578
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.684408 |
| 3 2 | 1 1 | 17 | | 0.684408 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | -0.053477 |
| 2 1 3 1 | 10 8 1 2 | 41 35 | 8438 | 0.045059 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | -0.053477 |
| 8 2 5 2 | 1 12 1 1 | 47 66 | 10118 | 0.045059 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.194933
Printed all double excitations greater than 0.044732
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.5831 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8999 %
Double Excitation Contribution : 5.1001 %
||T1||/||T2|| : 4.3136
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | -0.684760 |
| 3 2 | 1 1 | 17 | | 0.684760 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | -0.052827 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | 0.052827 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.194833
Printed all double excitations greater than 0.045167
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.2197 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8634 %
Double Excitation Contribution : 8.1366 %
||T1||/||T2|| : 3.3601
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 9 | | 0.954639 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 66 66 | 5331 | 0.059360 |
| 4 1 1 1 | 6 18 1 1 | 6 18 | 7485 | -0.074622 |
| 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | -0.102545 |
| 7 6 1 1 | 2 1 2 2 | 18 17 | 13955 | 0.063302 |
| 7 6 1 1 | 1 2 2 2 | 17 18 | 14037 | 0.063302 |
| 6 1 3 5 | 2 12 1 1 | 34 100 | 25076 | -0.059946 |
| 4 1 5 5 | 2 12 1 1 | 50 100 | 25092 | -0.059946 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.191691
Printed all double excitations greater than 0.057050
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= 1.000307
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.862753 23.476701
2 0.866665 23.583157
3 1.000308 27.219775
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -107.017241619872578
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.4767 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9976 %
Double Excitation Contribution : 5.0024 %
||T1||/||T2|| : 4.3578
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.684408 |
| 3 2 | 1 1 | 17 | | 0.684408 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | -0.053477 |
| 2 1 3 1 | 10 8 1 2 | 41 35 | 8438 | 0.045059 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | -0.053477 |
| 8 2 5 2 | 1 12 1 1 | 47 66 | 10118 | 0.045059 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.194933
Printed all double excitations greater than 0.044732
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.5832 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9013 %
Double Excitation Contribution : 5.0987 %
||T1||/||T2|| : 4.3143
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | -0.684765 |
| 3 2 | 1 1 | 17 | | 0.684765 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | -0.052816 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | 0.052816 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.194835
Printed all double excitations greater than 0.045161
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.2198 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8634 %
Double Excitation Contribution : 8.1366 %
||T1||/||T2|| : 3.3601
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 9 | | 0.954639 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 66 66 | 5331 | 0.059360 |
| 4 1 1 1 | 6 18 1 1 | 6 18 | 7485 | -0.074622 |
| 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | -0.102545 |
| 7 6 1 1 | 2 1 2 2 | 18 17 | 13955 | 0.063302 |
| 7 6 1 1 | 1 2 2 2 | 17 18 | 14037 | 0.063302 |
| 6 1 3 5 | 2 12 1 1 | 34 100 | 25076 | -0.059946 |
| 4 1 5 5 | 2 12 1 1 | 50 100 | 25092 | -0.059946 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.191691
Printed all double excitations greater than 0.057050
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= 0.866665
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.862832 23.478854
2 0.866742 23.585240
Converged root to diff. -0.000077 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -107.150808343642581
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.4789 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0570 %
Double Excitation Contribution : 4.9430 %
||T1||/||T2|| : 4.3853
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.684623 |
| 3 2 | 1 1 | 17 | | 0.684623 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | -0.052888 |
| 2 1 3 1 | 10 8 1 2 | 41 35 | 8438 | 0.044558 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | -0.052888 |
| 8 2 5 2 | 1 12 1 1 | 47 66 | 10118 | 0.044558 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.194994
Printed all double excitations greater than 0.044466
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.5852 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9618 %
Double Excitation Contribution : 5.0382 %
||T1||/||T2|| : 4.3415
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | -0.684984 |
| 3 2 | 1 1 | 17 | | 0.684984 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | -0.052246 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | 0.052246 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.194897
Printed all double excitations greater than 0.044892
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.862832
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.862831 23.478820
Converged root to diff. 0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -107.154719200202990
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.4788 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0570 %
Double Excitation Contribution : 4.9430 %
||T1||/||T2|| : 4.3853
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.684623 |
| 3 2 | 1 1 | 17 | | 0.684623 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | -0.052888 |
| 2 1 3 1 | 10 8 1 2 | 41 35 | 8438 | 0.044558 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | -0.052888 |
| 8 2 5 2 | 1 12 1 1 | 47 66 | 10118 | 0.044558 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.194994
Printed all double excitations greater than 0.044466
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 51930
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.990734
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8544470134 23.2506859677
2 0.8678968889 23.6166756977
3 0.9893394432 26.9212957020
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.163102971986120
@@ 4 2 -107.149653096477721
@@ 4 3 -107.028210542185988
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.2507 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4088 %
Double Excitation Contribution (+/-): 0.3994 % / 1.1918 %
||T1||/||T2|| : 7.8643
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.693453 |
| 3 2 | 1 1 | 17 | | 0.693453 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | 0.027248 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | 0.027248 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.198402
Printed all double excitations greater than 0.025228
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.6167 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2893 %
Double Excitation Contribution (+/-): 0.4145 % / 1.2962 %
||T1||/||T2|| : 7.5799
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | -0.696972 |
| 3 2 | 1 1 | 17 | | 0.696972 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | 0.027637 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | -0.027637 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.198282
Printed all double excitations greater than 0.026159
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.9213 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3364 %
Double Excitation Contribution (+/-): 0.3238 % / 1.3398 %
||T1||/||T2|| : 7.6883
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 9 | | 0.981917 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 6 18 1 1 | 6 18 | (-) 7485 | 0.030470 |
| 8 1 1 5 | 1 13 2 1 | 9 101 | (-) 25107 | 0.026774 |
| 6 1 3 5 | 2 12 1 1 | 34 100 | (-) 25076 | 0.030559 |
| 4 1 5 5 | 2 12 1 1 | 50 100 | (-) 25092 | 0.030559 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.198329
Printed all double excitations greater than 0.025796
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= 0.989339
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.854444 23.250605
2 0.867894 23.616593
3 0.989337 26.921232
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -107.028212887810085
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.2506 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4088 %
Double Excitation Contribution (+/-): 0.3994 % / 1.1918 %
||T1||/||T2|| : 7.8643
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.693453 |
| 3 2 | 1 1 | 17 | | 0.693453 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | 0.027248 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | 0.027248 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.198402
Printed all double excitations greater than 0.025228
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.6166 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2893 %
Double Excitation Contribution (+/-): 0.4145 % / 1.2962 %
||T1||/||T2|| : 7.5799
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | -0.696972 |
| 3 2 | 1 1 | 17 | | 0.696972 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | 0.027637 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | -0.027637 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.198282
Printed all double excitations greater than 0.026159
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.9212 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3364 %
Double Excitation Contribution (+/-): 0.3238 % / 1.3398 %
||T1||/||T2|| : 7.6883
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 9 | | 0.981917 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 6 18 1 1 | 6 18 | (-) 7485 | 0.030470 |
| 8 1 1 5 | 1 13 2 1 | 9 101 | (-) 25107 | 0.026774 |
| 6 1 3 5 | 2 12 1 1 | 34 100 | (-) 25076 | 0.030559 |
| 4 1 5 5 | 2 12 1 1 | 50 100 | (-) 25092 | 0.030559 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.198329
Printed all double excitations greater than 0.025796
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= 0.867894
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.854494 23.251968
2 0.867965 23.618523
Converged root to diff. -0.000071 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -107.149585206734400
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.2520 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4275 %
Double Excitation Contribution (+/-): 0.3941 % / 1.1785 %
||T1||/||T2|| : 7.9115
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.693516 |
| 3 2 | 1 1 | 17 | | 0.693516 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | 0.026981 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | 0.026981 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.198421
Printed all double excitations greater than 0.025080
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.6185 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3097 %
Double Excitation Contribution (+/-): 0.4089 % / 1.2814 %
||T1||/||T2|| : 7.6265
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | -0.697047 |
| 3 2 | 1 1 | 17 | | 0.697047 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | 0.027363 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | -0.027363 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.198303
Printed all double excitations greater than 0.026002
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.854494
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.854501 23.252143
Converged root to diff. -0.000006 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -107.163049410255184
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.2521 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4292 %
Double Excitation Contribution (+/-): 0.3936 % / 1.1772 %
||T1||/||T2|| : 7.9160
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.693522 |
| 3 2 | 1 1 | 17 | | 0.693522 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | 0.026959 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | 0.026959 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.198423
Printed all double excitations greater than 0.025066
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 29465
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.713809
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5987369141 16.2924602101
2 0.6340629780 17.2537313078
3 0.7126967528 19.3934651652
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -107.418813071256892
@@ 5 2 -107.383487007343334
@@ 5 3 -107.304853232567467
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.2925 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5547 %
Double Excitation Contribution : 5.4453 %
||T1||/||T2|| : 4.1670
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 89 | | 0.858151 |
| 5 1 | 1 2 | 29 | | -0.420438 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | 0.061227 |
| 5 5 1 5 | 23 3 2 1 | 51 87 | 9941 | 0.069253 |
| 1 5 5 5 | 21 2 1 1 | 109 86 | 9884 | -0.108880 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.194478
Printed all double excitations greater than 0.046671
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2537 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7507 %
Double Excitation Contribution : 6.2493 %
||T1||/||T2|| : 3.8732
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 89 | | 0.401202 |
| 1 5 | 2 1 | 90 | | -0.352099 |
| 5 1 | 1 2 | 29 | | 0.801985 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | 0.081819 |
| 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | -0.064569 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | 6469 | -0.054651 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | 8261 | -0.054651 |
| 1 5 5 5 | 21 2 1 1 | 109 86 | 9884 | -0.050569 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.193650
Printed all double excitations greater than 0.049997
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.3935 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2707 %
Double Excitation Contribution : 5.7293 %
||T1||/||T2|| : 4.0564
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 2 1 | 90 | | 0.899183 |
| 5 1 | 1 2 | 29 | | 0.305435 |
+-----------------------------------------------------------------------------+
| 7 2 3 2 | 16 2 1 1 | 88 56 | 6413 | -0.058655 |
| 5 3 1 3 | 12 3 2 1 | 40 72 | 8205 | -0.058655 |
| 5 5 1 5 | 20 4 2 1 | 48 88 | 10053 | 0.086591 |
| 1 5 5 5 | 22 2 1 1 | 110 86 | 9885 | -0.052281 |
| 1 5 5 5 | 18 3 1 1 | 106 87 | 9996 | -0.069032 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9611
Printed all single excitations greater than 0.194186
Printed all double excitations greater than 0.047872
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= 0.712697
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.598737 16.292456
2 0.634062 17.253713
3 0.712696 19.393447
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -107.304853906201728
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.2925 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5547 %
Double Excitation Contribution : 5.4453 %
||T1||/||T2|| : 4.1670
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 89 | | 0.858151 |
| 5 1 | 1 2 | 29 | | -0.420439 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | 0.061227 |
| 5 5 1 5 | 23 3 2 1 | 51 87 | 9941 | 0.069253 |
| 1 5 5 5 | 21 2 1 1 | 109 86 | 9884 | -0.108880 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.194478
Printed all double excitations greater than 0.046671
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2537 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7507 %
Double Excitation Contribution : 6.2493 %
||T1||/||T2|| : 3.8732
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 89 | | 0.401201 |
| 1 5 | 2 1 | 90 | | -0.352099 |
| 5 1 | 1 2 | 29 | | 0.801986 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | 0.081819 |
| 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | -0.064569 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | 6469 | -0.054651 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | 8261 | -0.054651 |
| 1 5 5 5 | 21 2 1 1 | 109 86 | 9884 | -0.050569 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.193650
Printed all double excitations greater than 0.049997
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.3934 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2707 %
Double Excitation Contribution : 5.7293 %
||T1||/||T2|| : 4.0564
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 2 1 | 90 | | 0.899183 |
| 5 1 | 1 2 | 29 | | 0.305435 |
+-----------------------------------------------------------------------------+
| 7 2 3 2 | 16 2 1 1 | 88 56 | 6413 | -0.058655 |
| 5 3 1 3 | 12 3 2 1 | 40 72 | 8205 | -0.058655 |
| 5 5 1 5 | 20 4 2 1 | 48 88 | 10053 | 0.086592 |
| 1 5 5 5 | 22 2 1 1 | 110 86 | 9885 | -0.052281 |
| 1 5 5 5 | 18 3 1 1 | 106 87 | 9996 | -0.069033 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9611
Printed all single excitations greater than 0.194186
Printed all double excitations greater than 0.047872
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= 0.634062
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.598756 16.292969
2 0.634085 17.254325
Converged root to diff. -0.000023 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -107.383465184168273
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.2930 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5815 %
Double Excitation Contribution : 5.4185 %
||T1||/||T2|| : 4.1779
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 89 | | 0.858254 |
| 5 1 | 1 2 | 29 | | -0.420573 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | 0.061041 |
| 5 5 1 5 | 23 3 2 1 | 51 87 | 9941 | 0.069073 |
| 1 5 5 5 | 21 2 1 1 | 109 86 | 9884 | -0.108445 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.194506
Printed all double excitations greater than 0.046555
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2543 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7894 %
Double Excitation Contribution : 6.2106 %
||T1||/||T2|| : 3.8861
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 89 | | 0.401268 |
| 1 5 | 2 1 | 90 | | -0.352182 |
| 5 1 | 1 2 | 29 | | 0.802156 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | 0.081437 |
| 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | -0.064203 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | 6469 | -0.054525 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | 8261 | -0.054525 |
| 1 5 5 5 | 21 2 1 1 | 109 86 | 9884 | -0.050200 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.193690
Printed all double excitations greater than 0.049842
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.598756
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.598764 16.293196
Converged root to diff. -0.000008 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -107.418786038947019
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.2932 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5933 %
Double Excitation Contribution : 5.4067 %
||T1||/||T2|| : 4.1828
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 89 | | 0.858317 |
| 5 1 | 1 2 | 29 | | -0.420596 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | 0.060952 |
| 5 5 1 5 | 23 3 2 1 | 51 87 | 9941 | 0.068995 |
| 1 5 5 5 | 21 2 1 1 | 109 86 | 9884 | -0.108258 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.194518
Printed all double excitations greater than 0.046505
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 58815
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.705845
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5561154519 15.1326712260
2 0.6297000317 17.1350094986
3 0.7048663348 19.1803886528
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -107.461434533477657
@@ 5 2 -107.387849953686512
@@ 5 3 -107.312683650554703
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.1327 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0474 %
Double Excitation Contribution (+/-): 0.1923 % / 0.7602 %
||T1||/||T2|| : 10.1970
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 89 | | 0.835301 |
| 5 1 | 1 2 | 29 | | -0.505554 |
+-----------------------------------------------------------------------------+
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.020714 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.020714 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.199045
Printed all double excitations greater than 0.019520
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1350 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1436 %
Double Excitation Contribution (+/-): 0.3860 % / 1.4704 %
||T1||/||T2|| : 7.2711
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 89 | | 0.483672 |
| 1 5 | 2 1 | 90 | | -0.424636 |
| 5 1 | 1 2 | 29 | | 0.744201 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 3 1 1 2 | 59 28 | (-) 3164 | 0.037564 |
| 5 5 1 5 | 23 3 2 1 | 51 87 | (-) 9941 | -0.032532 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.198135
Printed all double excitations greater than 0.027250
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.1804 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2159 %
Double Excitation Contribution (+/-): 0.3693 % / 1.4148 %
||T1||/||T2|| : 7.4196
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 2 1 | 90 | | 0.887824 |
| 5 1 | 1 2 | 29 | | 0.375349 |
+-----------------------------------------------------------------------------+
| 7 2 3 2 | 16 2 1 1 | 88 56 | (-) 6413 | -0.028982 |
| 5 3 1 3 | 12 3 2 1 | 40 72 | (-) 8205 | -0.028982 |
| 1 5 5 5 | 18 3 1 1 | 106 87 | (-) 9996 | 0.043185 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.198208
Printed all double excitations greater than 0.026714
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= 0.704866
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.556114 15.132638
2 0.629697 17.134939
3 0.704864 19.180325
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -107.312686001584382
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.1326 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0474 %
Double Excitation Contribution (+/-): 0.1923 % / 0.7602 %
||T1||/||T2|| : 10.1970
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 89 | | 0.835301 |
| 5 1 | 1 2 | 29 | | -0.505555 |
+-----------------------------------------------------------------------------+
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.020714 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.020714 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.199045
Printed all double excitations greater than 0.019520
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1349 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1436 %
Double Excitation Contribution (+/-): 0.3860 % / 1.4704 %
||T1||/||T2|| : 7.2710
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 89 | | 0.483674 |
| 1 5 | 2 1 | 90 | | -0.424629 |
| 5 1 | 1 2 | 29 | | 0.744204 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 3 1 1 2 | 59 28 | (-) 3164 | 0.037564 |
| 5 5 1 5 | 23 3 2 1 | 51 87 | (-) 9941 | -0.032532 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.198135
Printed all double excitations greater than 0.027250
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.1803 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2159 %
Double Excitation Contribution (+/-): 0.3693 % / 1.4148 %
||T1||/||T2|| : 7.4196
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 2 1 | 90 | | 0.887828 |
| 5 1 | 1 2 | 29 | | 0.375342 |
+-----------------------------------------------------------------------------+
| 7 2 3 2 | 16 2 1 1 | 88 56 | (-) 6413 | -0.028982 |
| 5 3 1 3 | 12 3 2 1 | 40 72 | (-) 8205 | -0.028982 |
| 1 5 5 5 | 18 3 1 1 | 106 87 | (-) 9996 | 0.043185 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.198208
Printed all double excitations greater than 0.026714
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= 0.629697
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.556097 15.132163
2 0.629697 17.134923
Converged root to diff. 0.000001 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -107.387853132510429
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.1322 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0509 %
Double Excitation Contribution (+/-): 0.1915 % / 0.7576 %
||T1||/||T2|| : 10.2159
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 89 | | 0.835254 |
| 5 1 | 1 2 | 29 | | -0.505681 |
+-----------------------------------------------------------------------------+
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.020681 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.020681 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.199049
Printed all double excitations greater than 0.019484
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1349 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1544 %
Double Excitation Contribution (+/-): 0.3836 % / 1.4619 %
||T1||/||T2|| : 7.2928
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 89 | | 0.483844 |
| 1 5 | 2 1 | 90 | | -0.424602 |
| 5 1 | 1 2 | 29 | | 0.744185 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 3 1 1 2 | 59 28 | (-) 3164 | 0.037352 |
| 5 5 1 5 | 23 3 2 1 | 51 87 | (-) 9941 | -0.032383 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.198146
Printed all double excitations greater than 0.027170
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.556097
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.556087 15.131897
Converged root to diff. 0.000010 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -107.461462996426690
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.1319 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0547 %
Double Excitation Contribution (+/-): 0.1906 % / 0.7546 %
||T1||/||T2|| : 10.2367
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 89 | | 0.835270 |
| 5 1 | 1 2 | 29 | | -0.505706 |
+-----------------------------------------------------------------------------+
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.020647 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.020647 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.199052
Printed all double excitations greater than 0.019445
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27712
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.889372
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5890257372 16.0282056440
2 0.6207987936 16.8927944888
3 0.8847234767 24.0745504441
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -107.428524248168884
@@ 6 2 -107.396751191782940
@@ 6 3 -107.132826508648279
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0282 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3203 %
Double Excitation Contribution : 5.6797 %
||T1||/||T2|| : 4.0751
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 69 | | 0.637926 |
| 6 1 | 1 2 | 17 | | 0.706588 |
+-----------------------------------------------------------------------------+
| 6 4 2 3 | 8 6 1 1 | 64 63 | 7194 | -0.064229 |
| 2 1 5 1 | 9 22 1 1 | 77 22 | 11135 | -0.047866 |
| 6 5 1 5 | 8 9 1 1 | 8 93 | 16959 | -0.056854 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9570
Printed all single excitations greater than 0.194237
Printed all double excitations greater than 0.047664
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8928 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8348 %
Double Excitation Contribution : 5.1652 %
||T1||/||T2|| : 4.2849
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 69 | | 0.727209 |
| 6 1 | 1 2 | 17 | | -0.604521 |
| 6 1 | 2 2 | 18 | | 0.212878 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | -0.054758 |
| 5 1 1 2 | 5 11 2 1 | 33 41 | 4633 | -0.047097 |
| 6 1 2 2 | 8 22 1 1 | 64 52 | 5929 | -0.047716 |
| 7 1 3 2 | 11 11 1 1 | 83 41 | 4683 | 0.049645 |
| 2 1 5 1 | 9 22 1 1 | 77 22 | 11135 | 0.047512 |
| 6 5 1 5 | 8 9 1 1 | 8 93 | 16959 | -0.055011 |
| 8 5 3 5 | 5 9 1 1 | 65 93 | 17016 | 0.047776 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.194766
Printed all double excitations greater than 0.045454
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.0746 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2921 %
Double Excitation Contribution : 5.7079 %
||T1||/||T2|| : 4.0644
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 33 | | 0.955438 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.048164 |
| 6 1 1 1 | 2 18 1 2 | 2 45 | 12969 | -0.051389 |
| 6 1 1 1 | 1 18 2 2 | 17 45 | 12984 | 0.082647 |
| 6 1 1 1 | 3 18 2 2 | 19 45 | 12986 | 0.053625 |
| 5 1 2 1 | 11 17 1 2 | 43 44 | 12927 | -0.074523 |
| 2 1 5 1 | 2 17 1 2 | 70 44 | 12954 | -0.058985 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.194208
Printed all double excitations greater than 0.047782
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= 0.884723
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.589023 16.028143
2 0.620796 16.892727
3 0.884722 24.074500
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -107.132828356776599
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0281 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3203 %
Double Excitation Contribution : 5.6797 %
||T1||/||T2|| : 4.0751
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 69 | | 0.637931 |
| 6 1 | 1 2 | 17 | | 0.706583 |
+-----------------------------------------------------------------------------+
| 6 4 2 3 | 8 6 1 1 | 64 63 | 7194 | -0.064229 |
| 2 1 5 1 | 9 22 1 1 | 77 22 | 11135 | -0.047865 |
| 6 5 1 5 | 8 9 1 1 | 8 93 | 16959 | -0.056854 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9570
Printed all single excitations greater than 0.194237
Printed all double excitations greater than 0.047664
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8927 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8348 %
Double Excitation Contribution : 5.1652 %
||T1||/||T2|| : 4.2849
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 69 | | 0.727210 |
| 6 1 | 1 2 | 17 | | -0.604520 |
| 6 1 | 2 2 | 18 | | 0.212878 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | -0.054757 |
| 5 1 1 2 | 5 11 2 1 | 33 41 | 4633 | -0.047097 |
| 6 1 2 2 | 8 22 1 1 | 64 52 | 5929 | -0.047716 |
| 7 1 3 2 | 11 11 1 1 | 83 41 | 4683 | 0.049645 |
| 2 1 5 1 | 9 22 1 1 | 77 22 | 11135 | 0.047512 |
| 6 5 1 5 | 8 9 1 1 | 8 93 | 16959 | -0.055011 |
| 8 5 3 5 | 5 9 1 1 | 65 93 | 17016 | 0.047776 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.194766
Printed all double excitations greater than 0.045454
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.0745 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2921 %
Double Excitation Contribution : 5.7079 %
||T1||/||T2|| : 4.0644
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 33 | | 0.955438 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.048164 |
| 6 1 1 1 | 2 18 1 2 | 2 45 | 12969 | -0.051389 |
| 6 1 1 1 | 1 18 2 2 | 17 45 | 12984 | 0.082647 |
| 6 1 1 1 | 3 18 2 2 | 19 45 | 12986 | 0.053625 |
| 5 1 2 1 | 11 17 1 2 | 43 44 | 12927 | -0.074523 |
| 2 1 5 1 | 2 17 1 2 | 70 44 | 12954 | -0.058985 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.194208
Printed all double excitations greater than 0.047782
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= 0.620796
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.589029 16.028288
2 0.620823 16.893444
Converged root to diff. -0.000026 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -107.396727317391566
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0283 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4127 %
Double Excitation Contribution : 5.5873 %
||T1||/||T2|| : 4.1107
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 69 | | 0.638956 |
| 6 1 | 1 2 | 17 | | 0.706357 |
+-----------------------------------------------------------------------------+
| 6 4 2 3 | 8 6 1 1 | 64 63 | 7194 | -0.063522 |
| 6 5 1 5 | 8 9 1 1 | 8 93 | 16959 | -0.056030 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9562
Printed all single excitations greater than 0.194332
Printed all double excitations greater than 0.047275
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8934 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9310 %
Double Excitation Contribution : 5.0690 %
||T1||/||T2|| : 4.3276
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 69 | | 0.727177 |
| 6 1 | 1 2 | 17 | | -0.605306 |
| 6 1 | 2 2 | 18 | | 0.213009 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | -0.054169 |
| 5 1 1 2 | 5 11 2 1 | 33 41 | 4633 | -0.046716 |
| 6 1 2 2 | 8 22 1 1 | 64 52 | 5929 | -0.047315 |
| 7 1 3 2 | 11 11 1 1 | 83 41 | 4683 | 0.049339 |
| 2 1 5 1 | 9 22 1 1 | 77 22 | 11135 | 0.046622 |
| 6 5 1 5 | 8 9 1 1 | 8 93 | 16959 | -0.053946 |
| 8 5 3 5 | 5 9 1 1 | 65 93 | 17016 | 0.047001 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.194865
Printed all double excitations greater than 0.045029
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.589029
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.589032 16.028387
Converged root to diff. -0.000004 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -107.428517586990637
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0284 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4216 %
Double Excitation Contribution : 5.5784 %
||T1||/||T2|| : 4.1142
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 69 | | 0.638988 |
| 6 1 | 1 2 | 17 | | 0.706393 |
+-----------------------------------------------------------------------------+
| 6 4 2 3 | 8 6 1 1 | 64 63 | 7194 | -0.063456 |
| 6 5 1 5 | 8 9 1 1 | 8 93 | 16959 | -0.055950 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9563
Printed all single excitations greater than 0.194342
Printed all double excitations greater than 0.047237
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 55341
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.879582
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5544292340 15.0867869049
2 0.6076060008 16.5338003355
3 0.8758007367 23.8317503366
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -107.463120751302583
@@ 6 2 -107.409943984568727
@@ 6 3 -107.141749248689337
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.0868 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7542 %
Double Excitation Contribution (+/-): 0.2495 % / 0.9963 %
||T1||/||T2|| : 8.9034
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 69 | | 0.271419 |
| 6 1 | 1 2 | 17 | | 0.887409 |
| 6 1 | 2 2 | 18 | | -0.340489 |
+-----------------------------------------------------------------------------+
| 7 1 3 2 | 11 11 1 1 | 83 41 | (-) 4683 | -0.023155 |
| 1 1 5 2 | 26 22 1 1 | 114 52 | (-) 5979 | -0.027795 |
| 2 1 5 1 | 9 22 1 1 | 77 22 | (-) 11135 | 0.027840 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.198750
Printed all double excitations greater than 0.022323
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5338 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4656 %
Double Excitation Contribution (+/-): 0.2632 % / 1.2712 %
||T1||/||T2|| : 8.0107
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 69 | | 0.946347 |
| 6 1 | 1 2 | 17 | | -0.226994 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 11 2 1 | 33 41 | (-) 4633 | -0.029376 |
| 6 1 2 2 | 8 22 1 1 | 64 52 | (-) 5929 | -0.029521 |
| 6 5 1 5 | 8 9 1 1 | 8 93 | (-) 16959 | 0.043962 |
| 8 5 3 5 | 5 9 1 1 | 65 93 | (-) 17016 | -0.026363 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.198460
Printed all double excitations greater than 0.024774
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.8318 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2004 %
Double Excitation Contribution (+/-): 0.4484 % / 1.3512 %
||T1||/||T2|| : 7.3870
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 33 | | 0.882880 |
| 6 1 | 2 2 | 18 | | -0.387277 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 1 18 2 2 | 17 45 | (-) 12984 | -0.029644 |
| 5 1 2 1 | 19 23 1 1 | 51 23 | (-) 11192 | 0.037988 |
| 5 1 2 1 | 11 17 1 2 | 43 44 | (+) 12927 | -0.029293 |
| 5 1 2 1 | 11 17 1 2 | 43 44 | (-) 12927 | 0.035451 |
| 2 1 5 1 | 2 17 1 2 | 70 44 | (-) 12954 | 0.027451 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.198192
Printed all double excitations greater than 0.026830
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= 0.875801
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.554423 15.086628
2 0.607598 16.533588
3 0.875792 23.831518
Converged root to diff. 0.000009 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -107.141757777294501
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.0866 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7542 %
Double Excitation Contribution (+/-): 0.2495 % / 0.9963 %
||T1||/||T2|| : 8.9034
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 69 | | 0.271420 |
| 6 1 | 1 2 | 17 | | 0.887409 |
| 6 1 | 2 2 | 18 | | -0.340487 |
+-----------------------------------------------------------------------------+
| 7 1 3 2 | 11 11 1 1 | 83 41 | (-) 4683 | -0.023155 |
| 1 1 5 2 | 26 22 1 1 | 114 52 | (-) 5979 | -0.027795 |
| 2 1 5 1 | 9 22 1 1 | 77 22 | (-) 11135 | 0.027840 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.198750
Printed all double excitations greater than 0.022323
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5336 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4656 %
Double Excitation Contribution (+/-): 0.2632 % / 1.2712 %
||T1||/||T2|| : 8.0107
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 69 | | 0.946342 |
| 6 1 | 1 2 | 17 | | -0.227009 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 11 2 1 | 33 41 | (-) 4633 | -0.029376 |
| 6 1 2 2 | 8 22 1 1 | 64 52 | (-) 5929 | -0.029520 |
| 6 5 1 5 | 8 9 1 1 | 8 93 | (-) 16959 | 0.043962 |
| 8 5 3 5 | 5 9 1 1 | 65 93 | (-) 17016 | -0.026363 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.198460
Printed all double excitations greater than 0.024774
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.8315 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2004 %
Double Excitation Contribution (+/-): 0.4484 % / 1.3512 %
||T1||/||T2|| : 7.3870
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 33 | | 0.882881 |
| 6 1 | 2 2 | 18 | | -0.387281 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 1 18 2 2 | 17 45 | (-) 12984 | -0.029644 |
| 5 1 2 1 | 19 23 1 1 | 51 23 | (-) 11192 | 0.037987 |
| 5 1 2 1 | 11 17 1 2 | 43 44 | (+) 12927 | -0.029293 |
| 5 1 2 1 | 11 17 1 2 | 43 44 | (-) 12927 | 0.035451 |
| 2 1 5 1 | 2 17 1 2 | 70 44 | (-) 12954 | 0.027451 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.198192
Printed all double excitations greater than 0.026830
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= 0.607598
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.554423 15.086629
2 0.607586 16.533258
Converged root to diff. 0.000012 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -107.409963898015818
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.0866 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7732 %
Double Excitation Contribution (+/-): 0.2456 % / 0.9812 %
||T1||/||T2|| : 8.9728
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 69 | | 0.272276 |
| 6 1 | 1 2 | 17 | | 0.887391 |
| 6 1 | 2 2 | 18 | | -0.340135 |
+-----------------------------------------------------------------------------+
| 7 1 3 2 | 11 11 1 1 | 83 41 | (-) 4683 | -0.023010 |
| 1 1 5 2 | 26 22 1 1 | 114 52 | (-) 5979 | -0.027610 |
| 2 1 5 1 | 9 22 1 1 | 77 22 | (-) 11135 | 0.027334 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.198769
Printed all double excitations greater than 0.022153
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5333 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4942 %
Double Excitation Contribution (+/-): 0.2586 % / 1.2472 %
||T1||/||T2|| : 8.0876
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 69 | | 0.946025 |
| 6 1 | 1 2 | 17 | | -0.228617 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 11 2 1 | 33 41 | (-) 4633 | -0.029148 |
| 6 1 2 2 | 8 22 1 1 | 64 52 | (-) 5929 | -0.029281 |
| 6 5 1 5 | 8 9 1 1 | 8 93 | (-) 16959 | 0.043203 |
| 8 5 3 5 | 5 9 1 1 | 65 93 | (-) 17016 | -0.025919 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.198488
Printed all double excitations greater than 0.024542
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.554423
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.554424 15.086637
Converged root to diff. -0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -107.463126244242389
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.0866 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7760 %
Double Excitation Contribution (+/-): 0.2450 % / 0.9790 %
||T1||/||T2|| : 8.9834
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 69 | | 0.272273 |
| 6 1 | 1 2 | 17 | | 0.887427 |
| 6 1 | 2 2 | 18 | | -0.340093 |
+-----------------------------------------------------------------------------+
| 7 1 3 2 | 11 11 1 1 | 83 41 | (-) 4683 | -0.022987 |
| 1 1 5 2 | 26 22 1 1 | 114 52 | (-) 5979 | -0.027584 |
| 2 1 5 1 | 9 22 1 1 | 77 22 | (-) 11135 | 0.027265 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.198772
Printed all double excitations greater than 0.022127
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27712
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.889372
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5890257372 16.0282056440
2 0.6207987936 16.8927944888
3 0.8847234767 24.0745504441
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -107.428524248168884
@@ 7 2 -107.396751191782940
@@ 7 3 -107.132826508648023
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0282 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3203 %
Double Excitation Contribution : 5.6797 %
||T1||/||T2|| : 4.0751
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 69 | | 0.637926 |
| 7 1 | 1 2 | 17 | | 0.706588 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 8 25 1 1 | 64 63 | 7194 | -0.064229 |
| 3 1 5 1 | 9 22 1 1 | 77 22 | 15617 | -0.047866 |
| 7 5 1 5 | 8 9 1 1 | 8 93 | 21441 | -0.056854 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9570
Printed all single excitations greater than 0.194237
Printed all double excitations greater than 0.047664
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8928 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8348 %
Double Excitation Contribution : 5.1652 %
||T1||/||T2|| : 4.2849
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 69 | | 0.727209 |
| 7 1 | 1 2 | 17 | | -0.604521 |
| 7 1 | 2 2 | 18 | | 0.212878 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 5 3 2 1 | 33 41 | 4633 | -0.047716 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | -0.054758 |
| 6 1 2 3 | 8 14 1 1 | 64 52 | 5929 | -0.047097 |
| 1 1 5 3 | 26 14 1 1 | 114 52 | 5979 | 0.049645 |
| 3 1 5 1 | 9 22 1 1 | 77 22 | 15617 | 0.047512 |
| 7 5 1 5 | 8 9 1 1 | 8 93 | 21441 | -0.055011 |
| 5 5 3 5 | 25 9 1 1 | 65 93 | 21498 | 0.047776 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.194766
Printed all double excitations greater than 0.045454
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.0746 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2921 %
Double Excitation Contribution : 5.7079 %
||T1||/||T2|| : 4.0644
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 41 | | 0.955438 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.048164 |
| 7 2 1 2 | 10 1 2 1 | 26 55 | 18305 | -0.074523 |
| 7 2 1 2 | 2 2 1 1 | 2 56 | 18364 | 0.053625 |
| 5 2 3 2 | 13 1 1 1 | 53 55 | 18332 | -0.051389 |
| 5 2 3 2 | 28 1 1 1 | 68 55 | 18347 | -0.058985 |
| 3 2 5 2 | 15 1 1 1 | 83 55 | 18362 | 0.082647 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.194208
Printed all double excitations greater than 0.047782
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= 0.884723
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.589023 16.028143
2 0.620796 16.892727
3 0.884722 24.074500
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -107.132828356776855
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0281 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3203 %
Double Excitation Contribution : 5.6797 %
||T1||/||T2|| : 4.0751
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 69 | | 0.637931 |
| 7 1 | 1 2 | 17 | | 0.706583 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 8 25 1 1 | 64 63 | 7194 | -0.064229 |
| 3 1 5 1 | 9 22 1 1 | 77 22 | 15617 | -0.047865 |
| 7 5 1 5 | 8 9 1 1 | 8 93 | 21441 | -0.056854 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9570
Printed all single excitations greater than 0.194237
Printed all double excitations greater than 0.047664
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8927 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8348 %
Double Excitation Contribution : 5.1652 %
||T1||/||T2|| : 4.2849
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 69 | | 0.727210 |
| 7 1 | 1 2 | 17 | | -0.604520 |
| 7 1 | 2 2 | 18 | | 0.212878 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 5 3 2 1 | 33 41 | 4633 | -0.047716 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | -0.054757 |
| 6 1 2 3 | 8 14 1 1 | 64 52 | 5929 | -0.047097 |
| 1 1 5 3 | 26 14 1 1 | 114 52 | 5979 | 0.049645 |
| 3 1 5 1 | 9 22 1 1 | 77 22 | 15617 | 0.047512 |
| 7 5 1 5 | 8 9 1 1 | 8 93 | 21441 | -0.055011 |
| 5 5 3 5 | 25 9 1 1 | 65 93 | 21498 | 0.047776 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.194766
Printed all double excitations greater than 0.045454
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.0745 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2921 %
Double Excitation Contribution : 5.7079 %
||T1||/||T2|| : 4.0644
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 41 | | 0.955438 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.048164 |
| 7 2 1 2 | 10 1 2 1 | 26 55 | 18305 | -0.074523 |
| 7 2 1 2 | 2 2 1 1 | 2 56 | 18364 | 0.053625 |
| 5 2 3 2 | 13 1 1 1 | 53 55 | 18332 | -0.051389 |
| 5 2 3 2 | 28 1 1 1 | 68 55 | 18347 | -0.058985 |
| 3 2 5 2 | 15 1 1 1 | 83 55 | 18362 | 0.082647 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.194208
Printed all double excitations greater than 0.047782
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= 0.620796
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.589029 16.028288
2 0.620823 16.893444
Converged root to diff. -0.000026 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -107.396727317391580
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0283 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4127 %
Double Excitation Contribution : 5.5873 %
||T1||/||T2|| : 4.1107
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 69 | | 0.638956 |
| 7 1 | 1 2 | 17 | | 0.706357 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 8 25 1 1 | 64 63 | 7194 | -0.063522 |
| 7 5 1 5 | 8 9 1 1 | 8 93 | 21441 | -0.056030 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9562
Printed all single excitations greater than 0.194332
Printed all double excitations greater than 0.047275
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8934 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9310 %
Double Excitation Contribution : 5.0690 %
||T1||/||T2|| : 4.3276
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 69 | | 0.727177 |
| 7 1 | 1 2 | 17 | | -0.605306 |
| 7 1 | 2 2 | 18 | | 0.213009 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 5 3 2 1 | 33 41 | 4633 | -0.047315 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | -0.054169 |
| 6 1 2 3 | 8 14 1 1 | 64 52 | 5929 | -0.046716 |
| 1 1 5 3 | 26 14 1 1 | 114 52 | 5979 | 0.049339 |
| 3 1 5 1 | 9 22 1 1 | 77 22 | 15617 | 0.046622 |
| 7 5 1 5 | 8 9 1 1 | 8 93 | 21441 | -0.053946 |
| 5 5 3 5 | 25 9 1 1 | 65 93 | 21498 | 0.047001 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.194865
Printed all double excitations greater than 0.045029
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.589029
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.589032 16.028387
Converged root to diff. -0.000004 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -107.428517586990637
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0284 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4216 %
Double Excitation Contribution : 5.5784 %
||T1||/||T2|| : 4.1142
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 69 | | 0.638988 |
| 7 1 | 1 2 | 17 | | 0.706393 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 8 25 1 1 | 64 63 | 7194 | -0.063456 |
| 7 5 1 5 | 8 9 1 1 | 8 93 | 21441 | -0.055950 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9563
Printed all single excitations greater than 0.194342
Printed all double excitations greater than 0.047237
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 55341
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.879582
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5544292340 15.0867869049
2 0.6076060008 16.5338003355
3 0.8758007367 23.8317503366
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -107.463120751302583
@@ 7 2 -107.409943984568741
@@ 7 3 -107.141749248689251
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.0868 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7542 %
Double Excitation Contribution (+/-): 0.2495 % / 0.9963 %
||T1||/||T2|| : 8.9034
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 69 | | 0.271419 |
| 7 1 | 1 2 | 17 | | 0.887409 |
| 7 1 | 2 2 | 18 | | -0.340489 |
+-----------------------------------------------------------------------------+
| 7 1 3 3 | 11 3 1 1 | 83 41 | (-) 4683 | -0.027795 |
| 1 1 5 3 | 26 14 1 1 | 114 52 | (-) 5979 | -0.023155 |
| 3 1 5 1 | 9 22 1 1 | 77 22 | (-) 15617 | 0.027840 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.198750
Printed all double excitations greater than 0.022323
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5338 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4656 %
Double Excitation Contribution (+/-): 0.2632 % / 1.2712 %
||T1||/||T2|| : 8.0107
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 69 | | 0.946347 |
| 7 1 | 1 2 | 17 | | -0.226994 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 5 3 2 1 | 33 41 | (-) 4633 | -0.029521 |
| 6 1 2 3 | 8 14 1 1 | 64 52 | (-) 5929 | -0.029376 |
| 7 5 1 5 | 8 9 1 1 | 8 93 | (-) 21441 | 0.043962 |
| 5 5 3 5 | 25 9 1 1 | 65 93 | (-) 21498 | -0.026363 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.198460
Printed all double excitations greater than 0.024774
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.8318 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2004 %
Double Excitation Contribution (+/-): 0.4484 % / 1.3512 %
||T1||/||T2|| : 7.3870
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 41 | | 0.882880 |
| 7 1 | 2 2 | 18 | | -0.387277 |
+-----------------------------------------------------------------------------+
| 5 1 3 1 | 11 23 1 1 | 51 23 | (-) 15674 | 0.037988 |
| 7 2 1 2 | 10 1 2 1 | 26 55 | (+) 18305 | -0.029293 |
| 7 2 1 2 | 10 1 2 1 | 26 55 | (-) 18305 | 0.035451 |
| 5 2 3 2 | 28 1 1 1 | 68 55 | (-) 18347 | 0.027451 |
| 3 2 5 2 | 15 1 1 1 | 83 55 | (-) 18362 | -0.029644 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.198192
Printed all double excitations greater than 0.026830
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= 0.875801
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.554423 15.086628
2 0.607598 16.533588
3 0.875792 23.831518
Converged root to diff. 0.000009 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -107.141757777294458
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.0866 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7542 %
Double Excitation Contribution (+/-): 0.2495 % / 0.9963 %
||T1||/||T2|| : 8.9034
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 69 | | 0.271420 |
| 7 1 | 1 2 | 17 | | 0.887409 |
| 7 1 | 2 2 | 18 | | -0.340487 |
+-----------------------------------------------------------------------------+
| 7 1 3 3 | 11 3 1 1 | 83 41 | (-) 4683 | -0.027795 |
| 1 1 5 3 | 26 14 1 1 | 114 52 | (-) 5979 | -0.023155 |
| 3 1 5 1 | 9 22 1 1 | 77 22 | (-) 15617 | 0.027840 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.198750
Printed all double excitations greater than 0.022323
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5336 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4656 %
Double Excitation Contribution (+/-): 0.2632 % / 1.2712 %
||T1||/||T2|| : 8.0107
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 69 | | 0.946342 |
| 7 1 | 1 2 | 17 | | -0.227009 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 5 3 2 1 | 33 41 | (-) 4633 | -0.029520 |
| 6 1 2 3 | 8 14 1 1 | 64 52 | (-) 5929 | -0.029376 |
| 7 5 1 5 | 8 9 1 1 | 8 93 | (-) 21441 | 0.043962 |
| 5 5 3 5 | 25 9 1 1 | 65 93 | (-) 21498 | -0.026363 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.198460
Printed all double excitations greater than 0.024774
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.8315 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2004 %
Double Excitation Contribution (+/-): 0.4484 % / 1.3512 %
||T1||/||T2|| : 7.3870
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 41 | | 0.882881 |
| 7 1 | 2 2 | 18 | | -0.387281 |
+-----------------------------------------------------------------------------+
| 5 1 3 1 | 11 23 1 1 | 51 23 | (-) 15674 | 0.037987 |
| 7 2 1 2 | 10 1 2 1 | 26 55 | (+) 18305 | -0.029293 |
| 7 2 1 2 | 10 1 2 1 | 26 55 | (-) 18305 | 0.035451 |
| 5 2 3 2 | 28 1 1 1 | 68 55 | (-) 18347 | 0.027451 |
| 3 2 5 2 | 15 1 1 1 | 83 55 | (-) 18362 | -0.029644 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.198192
Printed all double excitations greater than 0.026830
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= 0.607598
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.554423 15.086629
2 0.607586 16.533258
Converged root to diff. 0.000012 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -107.409963898015846
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.0866 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7732 %
Double Excitation Contribution (+/-): 0.2456 % / 0.9812 %
||T1||/||T2|| : 8.9728
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 69 | | 0.272276 |
| 7 1 | 1 2 | 17 | | 0.887391 |
| 7 1 | 2 2 | 18 | | -0.340135 |
+-----------------------------------------------------------------------------+
| 7 1 3 3 | 11 3 1 1 | 83 41 | (-) 4683 | -0.027610 |
| 1 1 5 3 | 26 14 1 1 | 114 52 | (-) 5979 | -0.023010 |
| 3 1 5 1 | 9 22 1 1 | 77 22 | (-) 15617 | 0.027334 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.198769
Printed all double excitations greater than 0.022153
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5333 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4942 %
Double Excitation Contribution (+/-): 0.2586 % / 1.2472 %
||T1||/||T2|| : 8.0876
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 69 | | 0.946025 |
| 7 1 | 1 2 | 17 | | -0.228617 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 5 3 2 1 | 33 41 | (-) 4633 | -0.029281 |
| 6 1 2 3 | 8 14 1 1 | 64 52 | (-) 5929 | -0.029148 |
| 7 5 1 5 | 8 9 1 1 | 8 93 | (-) 21441 | 0.043203 |
| 5 5 3 5 | 25 9 1 1 | 65 93 | (-) 21498 | -0.025919 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.198488
Printed all double excitations greater than 0.024542
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.554423
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.554424 15.086637
Converged root to diff. -0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -107.463126244242403
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.0866 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7760 %
Double Excitation Contribution (+/-): 0.2450 % / 0.9790 %
||T1||/||T2|| : 8.9834
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 69 | | 0.272273 |
| 7 1 | 1 2 | 17 | | 0.887427 |
| 7 1 | 2 2 | 18 | | -0.340093 |
+-----------------------------------------------------------------------------+
| 7 1 3 3 | 11 3 1 1 | 83 41 | (-) 4683 | -0.027584 |
| 1 1 5 3 | 26 14 1 1 | 114 52 | (-) 5979 | -0.022987 |
| 3 1 5 1 | 9 22 1 1 | 77 22 | (-) 15617 | 0.027265 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.198772
Printed all double excitations greater than 0.022127
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 25984
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.984457
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8215038711 22.3542574671
2 0.8222125236 22.3735408821
3 0.9837305370 26.7686696007
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -107.196046114226434
@@ 8 2 -107.195337461744614
@@ 8 3 -107.033819448373237
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.3543 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4550 %
Double Excitation Contribution : 3.5450 %
||T1||/||T2|| : 5.2162
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | -0.645576 |
| 6 3 | 2 1 | 34 | | 0.251249 |
| 7 2 | 1 1 | 17 | | 0.645576 |
| 7 2 | 2 1 | 18 | | -0.251249 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | -0.008102 |
| 5 3 1 2 | 8 11 2 1 | 36 27 | 3026 | -0.008731 |
| 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | -0.011688 |
| 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | -0.007760 |
| 5 3 1 2 | 6 12 1 1 | 6 28 | 3111 | 0.009481 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | -0.009756 |
| 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | -0.007760 |
| 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | -0.008962 |
| 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | 0.007760 |
| 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | 0.008962 |
| 5 2 1 3 | 22 4 2 1 | 50 35 | 3960 | -0.009481 |
| 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | 0.008102 |
| 1 2 5 3 | 7 3 1 1 | 95 34 | 3890 | 0.008731 |
| 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | 0.011688 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | 0.009756 |
| 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | 0.007760 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | -0.015030 |
| 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | -0.014322 |
| 6 3 1 1 | 13 2 2 1 | 29 2 | 6322 | 0.007966 |
| 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | -0.015260 |
| 6 3 1 1 | 7 3 1 2 | 7 18 | 7628 | 0.010101 |
| 6 3 1 1 | 16 3 2 2 | 32 18 | 7653 | -0.017311 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | -0.015030 |
| 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | -0.014322 |
| 5 3 2 1 | 7 2 1 1 | 39 2 | 6332 | 0.007966 |
| 5 3 2 1 | 3 2 1 2 | 35 17 | 7573 | 0.017539 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | -0.009567 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | 0.018045 |
| 8 3 3 1 | 8 1 1 1 | 68 1 | 6278 | -0.007829 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | -0.015260 |
| 2 3 5 1 | 12 2 1 2 | 80 17 | 7618 | 0.010101 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | 8868 | 0.008721 |
| 2 4 5 2 | 15 3 1 1 | 83 33 | 8949 | 0.007689 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | 0.014233 |
| 2 4 5 2 | 12 5 1 1 | 80 35 | 9112 | -0.010873 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | 0.014233 |
| 6 1 1 3 | 14 22 2 1 | 30 60 | 11137 | -0.010873 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | 0.008690 |
| 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | -0.008690 |
| 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | -0.008651 |
| 6 7 1 5 | 5 7 1 1 | 5 72 | 12108 | -0.007831 |
| 7 2 1 1 | 15 2 2 1 | 31 2 | 13047 | 0.007966 |
| 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | -0.015260 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | 0.015260 |
| 7 2 1 1 | 8 3 2 2 | 24 18 | 14368 | -0.010101 |
| 7 2 1 1 | 16 3 2 2 | 32 18 | 14376 | 0.017311 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | -0.015030 |
| 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | -0.014322 |
| 8 2 2 1 | 3 2 1 2 | 35 17 | 14296 | -0.017539 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | 0.015030 |
| 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | 0.014322 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.009567 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | -0.018045 |
| 5 2 3 1 | 28 1 1 1 | 68 1 | 13001 | 0.007829 |
| 5 2 3 1 | 16 2 1 1 | 56 2 | 13072 | -0.007966 |
| 3 2 5 1 | 14 2 1 2 | 82 17 | 14343 | 0.010101 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | -0.014233 |
| 7 1 1 2 | 3 3 1 1 | 3 33 | 15592 | 0.010873 |
| 5 1 3 2 | 27 11 1 1 | 67 41 | 16320 | -0.007689 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | 0.014233 |
| 5 1 3 2 | 24 13 1 1 | 64 43 | 16483 | -0.010873 |
| 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | -0.008690 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | -0.008690 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | 16239 | -0.008721 |
| 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | 0.008651 |
| 7 6 1 5 | 5 7 1 1 | 5 72 | 18831 | 0.007831 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | -0.008102 |
| 8 1 1 1 | 4 6 1 2 | 4 33 | 21452 | -0.008939 |
| 8 1 1 1 | 7 6 1 2 | 7 33 | 21455 | -0.008731 |
| 8 1 1 1 | 1 7 1 2 | 1 34 | 21505 | 0.015658 |
| 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | -0.007760 |
| 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.010315 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | -0.026806 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | 0.014852 |
| 8 1 1 1 | 8 7 2 2 | 16 34 | 21520 | 0.015165 |
| 7 1 2 1 | 12 6 1 2 | 28 33 | 21476 | -0.033465 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | -0.019639 |
| 7 1 2 1 | 14 6 1 2 | 30 33 | 21478 | -0.011688 |
| 7 1 2 1 | 15 6 1 2 | 31 33 | 21479 | 0.016610 |
| 7 1 2 1 | 16 6 1 2 | 32 33 | 21480 | 0.018957 |
| 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | 0.007760 |
| 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | 0.030675 |
| 7 1 2 1 | 14 7 1 2 | 30 34 | 21534 | 0.011103 |
| 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | 0.023624 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | 0.008962 |
| 6 1 3 1 | 1 6 1 2 | 33 33 | 21481 | -0.011675 |
| 6 1 3 1 | 3 6 1 2 | 35 33 | 21483 | 0.007645 |
| 6 1 3 1 | 2 7 1 2 | 34 34 | 21538 | 0.013544 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | -0.033106 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | 0.019991 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | -0.008102 |
| 8 2 1 2 | 4 11 1 1 | 4 65 | 23244 | 0.008939 |
| 8 2 1 2 | 7 11 1 1 | 7 65 | 23247 | -0.008731 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | 23297 | -0.015165 |
| 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | -0.007760 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | 0.033106 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | -0.019991 |
| 8 2 1 2 | 8 12 2 1 | 16 66 | 23312 | -0.015658 |
| 7 2 2 2 | 12 11 1 1 | 28 65 | 23268 | 0.033465 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | 0.019639 |
| 7 2 2 2 | 14 11 1 1 | 30 65 | 23270 | -0.011688 |
| 7 2 2 2 | 15 11 1 1 | 31 65 | 23271 | -0.016610 |
| 7 2 2 2 | 16 11 1 1 | 32 65 | 23272 | -0.018957 |
| 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | 0.007760 |
| 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.010315 |
| 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | -0.030675 |
| 7 2 2 2 | 14 12 1 1 | 30 66 | 23326 | -0.011103 |
| 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | -0.023624 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | 0.008962 |
| 6 2 3 2 | 1 11 1 1 | 33 65 | 23273 | 0.011675 |
| 6 2 3 2 | 3 11 1 1 | 35 65 | 23275 | -0.007645 |
| 6 2 3 2 | 2 12 1 1 | 34 66 | 23330 | -0.013544 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | 0.026806 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | -0.014852 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.196423
Printed all double excitations greater than 0.007531
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.3735 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2218 %
Double Excitation Contribution : 4.7782 %
||T1||/||T2|| : 4.4641
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.647287 |
| 6 3 | 2 1 | 34 | | -0.234886 |
| 7 2 | 1 1 | 17 | | 0.647287 |
| 7 2 | 2 1 | 18 | | -0.234886 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.055590 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.055590 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.195163
Printed all double excitations greater than 0.043718
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.7687 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3189 %
Double Excitation Contribution : 5.6811 %
||T1||/||T2|| : 4.0746
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 1 | 49 | | 0.967565 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 9 11 1 1 | 97 27 | 3087 | -0.057788 |
| 5 2 1 3 | 13 4 2 1 | 41 35 | 3951 | -0.057788 |
| 5 2 1 3 | 18 11 2 1 | 46 42 | 4761 | -0.056072 |
| 7 5 2 5 | 12 13 1 1 | 28 97 | 25060 | -0.063655 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.194236
Printed all double excitations greater than 0.047670
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= 0.983731
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.821504 22.354252
2 0.822213 22.373545
3 0.983731 26.768670
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -107.033819436843032
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.3543 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4550 %
Double Excitation Contribution : 3.5450 %
||T1||/||T2|| : 5.2162
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | -0.645576 |
| 6 3 | 2 1 | 34 | | 0.251249 |
| 7 2 | 1 1 | 17 | | 0.645576 |
| 7 2 | 2 1 | 18 | | -0.251249 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | -0.008102 |
| 5 3 1 2 | 8 11 2 1 | 36 27 | 3026 | -0.008731 |
| 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | -0.011688 |
| 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | -0.007760 |
| 5 3 1 2 | 6 12 1 1 | 6 28 | 3111 | 0.009481 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | -0.009756 |
| 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | -0.007760 |
| 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | -0.008962 |
| 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | 0.007760 |
| 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | 0.008962 |
| 5 2 1 3 | 22 4 2 1 | 50 35 | 3960 | -0.009481 |
| 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | 0.008102 |
| 1 2 5 3 | 7 3 1 1 | 95 34 | 3890 | 0.008731 |
| 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | 0.011688 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | 0.009756 |
| 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | 0.007760 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | -0.015030 |
| 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | -0.014322 |
| 6 3 1 1 | 13 2 2 1 | 29 2 | 6322 | 0.007966 |
| 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | -0.015260 |
| 6 3 1 1 | 7 3 1 2 | 7 18 | 7628 | 0.010101 |
| 6 3 1 1 | 16 3 2 2 | 32 18 | 7653 | -0.017311 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | -0.015030 |
| 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | -0.014322 |
| 5 3 2 1 | 7 2 1 1 | 39 2 | 6332 | 0.007966 |
| 5 3 2 1 | 3 2 1 2 | 35 17 | 7573 | 0.017539 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | -0.009567 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | 0.018045 |
| 8 3 3 1 | 8 1 1 1 | 68 1 | 6278 | -0.007829 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | -0.015260 |
| 2 3 5 1 | 12 2 1 2 | 80 17 | 7618 | 0.010101 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | 8868 | 0.008721 |
| 2 4 5 2 | 15 3 1 1 | 83 33 | 8949 | 0.007689 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | 0.014233 |
| 2 4 5 2 | 12 5 1 1 | 80 35 | 9112 | -0.010873 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | 0.014233 |
| 6 1 1 3 | 14 22 2 1 | 30 60 | 11137 | -0.010873 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | 0.008690 |
| 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | -0.008690 |
| 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | -0.008651 |
| 6 7 1 5 | 5 7 1 1 | 5 72 | 12108 | -0.007831 |
| 7 2 1 1 | 15 2 2 1 | 31 2 | 13047 | 0.007966 |
| 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | -0.015260 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | 0.015260 |
| 7 2 1 1 | 8 3 2 2 | 24 18 | 14368 | -0.010101 |
| 7 2 1 1 | 16 3 2 2 | 32 18 | 14376 | 0.017311 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | -0.015030 |
| 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | -0.014322 |
| 8 2 2 1 | 3 2 1 2 | 35 17 | 14296 | -0.017539 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | 0.015030 |
| 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | 0.014322 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.009567 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | -0.018045 |
| 5 2 3 1 | 28 1 1 1 | 68 1 | 13001 | 0.007829 |
| 5 2 3 1 | 16 2 1 1 | 56 2 | 13072 | -0.007966 |
| 3 2 5 1 | 14 2 1 2 | 82 17 | 14343 | 0.010101 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | -0.014233 |
| 7 1 1 2 | 3 3 1 1 | 3 33 | 15592 | 0.010873 |
| 5 1 3 2 | 27 11 1 1 | 67 41 | 16320 | -0.007689 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | 0.014233 |
| 5 1 3 2 | 24 13 1 1 | 64 43 | 16483 | -0.010873 |
| 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | -0.008690 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | -0.008690 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | 16239 | -0.008721 |
| 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | 0.008651 |
| 7 6 1 5 | 5 7 1 1 | 5 72 | 18831 | 0.007831 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | -0.008102 |
| 8 1 1 1 | 4 6 1 2 | 4 33 | 21452 | -0.008939 |
| 8 1 1 1 | 7 6 1 2 | 7 33 | 21455 | -0.008731 |
| 8 1 1 1 | 1 7 1 2 | 1 34 | 21505 | 0.015658 |
| 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | -0.007760 |
| 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.010315 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | -0.026806 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | 0.014852 |
| 8 1 1 1 | 8 7 2 2 | 16 34 | 21520 | 0.015165 |
| 7 1 2 1 | 12 6 1 2 | 28 33 | 21476 | -0.033465 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | -0.019639 |
| 7 1 2 1 | 14 6 1 2 | 30 33 | 21478 | -0.011688 |
| 7 1 2 1 | 15 6 1 2 | 31 33 | 21479 | 0.016610 |
| 7 1 2 1 | 16 6 1 2 | 32 33 | 21480 | 0.018957 |
| 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | 0.007760 |
| 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | 0.030675 |
| 7 1 2 1 | 14 7 1 2 | 30 34 | 21534 | 0.011103 |
| 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | 0.023624 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | 0.008962 |
| 6 1 3 1 | 1 6 1 2 | 33 33 | 21481 | -0.011675 |
| 6 1 3 1 | 3 6 1 2 | 35 33 | 21483 | 0.007645 |
| 6 1 3 1 | 2 7 1 2 | 34 34 | 21538 | 0.013544 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | -0.033106 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | 0.019991 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | -0.008102 |
| 8 2 1 2 | 4 11 1 1 | 4 65 | 23244 | 0.008939 |
| 8 2 1 2 | 7 11 1 1 | 7 65 | 23247 | -0.008731 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | 23297 | -0.015165 |
| 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | -0.007760 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | 0.033106 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | -0.019991 |
| 8 2 1 2 | 8 12 2 1 | 16 66 | 23312 | -0.015658 |
| 7 2 2 2 | 12 11 1 1 | 28 65 | 23268 | 0.033465 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | 0.019639 |
| 7 2 2 2 | 14 11 1 1 | 30 65 | 23270 | -0.011688 |
| 7 2 2 2 | 15 11 1 1 | 31 65 | 23271 | -0.016610 |
| 7 2 2 2 | 16 11 1 1 | 32 65 | 23272 | -0.018957 |
| 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | 0.007760 |
| 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.010315 |
| 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | -0.030675 |
| 7 2 2 2 | 14 12 1 1 | 30 66 | 23326 | -0.011103 |
| 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | -0.023624 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | 0.008962 |
| 6 2 3 2 | 1 11 1 1 | 33 65 | 23273 | 0.011675 |
| 6 2 3 2 | 3 11 1 1 | 35 65 | 23275 | -0.007645 |
| 6 2 3 2 | 2 12 1 1 | 34 66 | 23330 | -0.013544 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | 0.026806 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | -0.014852 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.196423
Printed all double excitations greater than 0.007531
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.3735 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2218 %
Double Excitation Contribution : 4.7782 %
||T1||/||T2|| : 4.4641
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.647287 |
| 6 3 | 2 1 | 34 | | -0.234886 |
| 7 2 | 1 1 | 17 | | 0.647287 |
| 7 2 | 2 1 | 18 | | -0.234886 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.055590 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.055590 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.195163
Printed all double excitations greater than 0.043718
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.7687 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3189 %
Double Excitation Contribution : 5.6811 %
||T1||/||T2|| : 4.0746
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 1 | 49 | | 0.967565 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 9 11 1 1 | 97 27 | 3087 | -0.057788 |
| 5 2 1 3 | 13 4 2 1 | 41 35 | 3951 | -0.057788 |
| 5 2 1 3 | 18 11 2 1 | 46 42 | 4761 | -0.056072 |
| 7 5 2 5 | 12 13 1 1 | 28 97 | 25060 | -0.063655 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.194236
Printed all double excitations greater than 0.047670
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= 0.822213
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.821570 22.356047
2 0.822344 22.377116
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= 0.822344
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.821570 22.356048
2 0.822344 22.377116
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -107.195206089853514
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.3560 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4882 %
Double Excitation Contribution : 3.5118 %
||T1||/||T2|| : 5.2417
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | -0.645720 |
| 6 3 | 2 1 | 34 | | 0.251208 |
| 7 2 | 1 1 | 17 | | 0.645720 |
| 7 2 | 2 1 | 18 | | -0.251208 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | -0.008081 |
| 5 3 1 2 | 8 11 2 1 | 36 27 | 3026 | -0.008724 |
| 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | -0.011633 |
| 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | -0.007755 |
| 5 3 1 2 | 6 12 1 1 | 6 28 | 3111 | 0.009458 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | -0.009724 |
| 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | -0.007755 |
| 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | -0.008937 |
| 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | 0.007755 |
| 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | 0.008937 |
| 5 2 1 3 | 22 4 2 1 | 50 35 | 3960 | -0.009458 |
| 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | 0.008081 |
| 1 2 5 3 | 7 3 1 1 | 95 34 | 3890 | 0.008724 |
| 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | 0.011633 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | 0.009724 |
| 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | 0.007755 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | -0.014987 |
| 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | -0.014313 |
| 6 3 1 1 | 13 2 2 1 | 29 2 | 6322 | 0.007955 |
| 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | -0.015190 |
| 6 3 1 1 | 7 3 1 2 | 7 18 | 7628 | 0.010073 |
| 6 3 1 1 | 16 3 2 2 | 32 18 | 7653 | -0.017177 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | -0.014987 |
| 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | -0.014313 |
| 5 3 2 1 | 7 2 1 1 | 39 2 | 6332 | 0.007955 |
| 5 3 2 1 | 3 2 1 2 | 35 17 | 7573 | 0.017429 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | -0.009514 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | 0.018001 |
| 8 3 3 1 | 8 1 1 1 | 68 1 | 6278 | -0.007820 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | -0.015190 |
| 2 3 5 1 | 12 2 1 2 | 80 17 | 7618 | 0.010073 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | 8868 | 0.008667 |
| 2 4 5 2 | 15 3 1 1 | 83 33 | 8949 | 0.007645 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | 0.014185 |
| 2 4 5 2 | 12 5 1 1 | 80 35 | 9112 | -0.010849 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | 0.014185 |
| 6 1 1 3 | 14 22 2 1 | 30 60 | 11137 | -0.010849 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | 0.008679 |
| 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | -0.008679 |
| 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | -0.008615 |
| 6 7 1 5 | 5 7 1 1 | 5 72 | 12108 | -0.007825 |
| 7 2 1 1 | 15 2 2 1 | 31 2 | 13047 | 0.007955 |
| 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | -0.015190 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | 0.015190 |
| 7 2 1 1 | 8 3 2 2 | 24 18 | 14368 | -0.010073 |
| 7 2 1 1 | 16 3 2 2 | 32 18 | 14376 | 0.017177 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | -0.014987 |
| 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | -0.014313 |
| 8 2 2 1 | 3 2 1 2 | 35 17 | 14296 | -0.017429 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | 0.014987 |
| 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | 0.014313 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.009514 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | -0.018001 |
| 5 2 3 1 | 28 1 1 1 | 68 1 | 13001 | 0.007820 |
| 5 2 3 1 | 16 2 1 1 | 56 2 | 13072 | -0.007955 |
| 3 2 5 1 | 14 2 1 2 | 82 17 | 14343 | 0.010073 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | -0.014185 |
| 7 1 1 2 | 3 3 1 1 | 3 33 | 15592 | 0.010849 |
| 5 1 3 2 | 27 11 1 1 | 67 41 | 16320 | -0.007645 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | 0.014185 |
| 5 1 3 2 | 24 13 1 1 | 64 43 | 16483 | -0.010849 |
| 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | -0.008679 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | -0.008679 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | 16239 | -0.008667 |
| 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | 0.008615 |
| 7 6 1 5 | 5 7 1 1 | 5 72 | 18831 | 0.007825 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | -0.008081 |
| 8 1 1 1 | 4 6 1 2 | 4 33 | 21452 | -0.008915 |
| 8 1 1 1 | 7 6 1 2 | 7 33 | 21455 | -0.008724 |
| 8 1 1 1 | 1 7 1 2 | 1 34 | 21505 | 0.015614 |
| 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | -0.007755 |
| 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.010313 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | -0.026523 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | 0.014803 |
| 8 1 1 1 | 8 7 2 2 | 16 34 | 21520 | 0.015114 |
| 7 1 2 1 | 12 6 1 2 | 28 33 | 21476 | -0.033024 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | -0.019403 |
| 7 1 2 1 | 14 6 1 2 | 30 33 | 21478 | -0.011633 |
| 7 1 2 1 | 15 6 1 2 | 31 33 | 21479 | 0.016529 |
| 7 1 2 1 | 16 6 1 2 | 32 33 | 21480 | 0.018890 |
| 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | 0.007755 |
| 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | 0.030278 |
| 7 1 2 1 | 14 7 1 2 | 30 34 | 21534 | 0.011023 |
| 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | 0.023516 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | 0.008937 |
| 6 1 3 1 | 1 6 1 2 | 33 33 | 21481 | -0.011660 |
| 6 1 3 1 | 3 6 1 2 | 35 33 | 21483 | 0.007641 |
| 6 1 3 1 | 2 7 1 2 | 34 34 | 21538 | 0.013535 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | -0.032803 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | 0.019928 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | -0.008081 |
| 8 2 1 2 | 4 11 1 1 | 4 65 | 23244 | 0.008915 |
| 8 2 1 2 | 7 11 1 1 | 7 65 | 23247 | -0.008724 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | 23297 | -0.015114 |
| 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | -0.007755 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | 0.032803 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | -0.019928 |
| 8 2 1 2 | 8 12 2 1 | 16 66 | 23312 | -0.015614 |
| 7 2 2 2 | 12 11 1 1 | 28 65 | 23268 | 0.033024 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | 0.019403 |
| 7 2 2 2 | 14 11 1 1 | 30 65 | 23270 | -0.011633 |
| 7 2 2 2 | 15 11 1 1 | 31 65 | 23271 | -0.016529 |
| 7 2 2 2 | 16 11 1 1 | 32 65 | 23272 | -0.018890 |
| 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | 0.007755 |
| 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.010313 |
| 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | -0.030278 |
| 7 2 2 2 | 14 12 1 1 | 30 66 | 23326 | -0.011023 |
| 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | -0.023516 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | 0.008937 |
| 6 2 3 2 | 1 11 1 1 | 33 65 | 23273 | 0.011660 |
| 6 2 3 2 | 3 11 1 1 | 35 65 | 23275 | -0.007641 |
| 6 2 3 2 | 2 12 1 1 | 34 66 | 23330 | -0.013535 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | 0.026523 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | -0.014803 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.196457
Printed all double excitations greater than 0.007496
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.3771 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2781 %
Double Excitation Contribution : 4.7219 %
||T1||/||T2|| : 4.4920
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.647511 |
| 6 3 | 2 1 | 34 | | -0.234870 |
| 7 2 | 1 1 | 17 | | 0.647511 |
| 7 2 | 2 1 | 18 | | -0.234870 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.054923 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.054923 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.195221
Printed all double excitations greater than 0.043460
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.821570
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.821570 22.356044
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -107.195980455953304
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.3560 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4882 %
Double Excitation Contribution : 3.5118 %
||T1||/||T2|| : 5.2417
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | -0.645720 |
| 6 3 | 2 1 | 34 | | 0.251208 |
| 7 2 | 1 1 | 17 | | 0.645720 |
| 7 2 | 2 1 | 18 | | -0.251208 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | -0.008081 |
| 5 3 1 2 | 8 11 2 1 | 36 27 | 3026 | -0.008724 |
| 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | -0.011633 |
| 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | -0.007755 |
| 5 3 1 2 | 6 12 1 1 | 6 28 | 3111 | 0.009458 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | -0.009724 |
| 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | -0.007755 |
| 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | -0.008937 |
| 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | 0.007755 |
| 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | 0.008937 |
| 5 2 1 3 | 22 4 2 1 | 50 35 | 3960 | -0.009458 |
| 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | 0.008081 |
| 1 2 5 3 | 7 3 1 1 | 95 34 | 3890 | 0.008724 |
| 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | 0.011633 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | 0.009724 |
| 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | 0.007755 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | -0.014987 |
| 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | -0.014313 |
| 6 3 1 1 | 13 2 2 1 | 29 2 | 6322 | 0.007955 |
| 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | -0.015190 |
| 6 3 1 1 | 7 3 1 2 | 7 18 | 7628 | 0.010073 |
| 6 3 1 1 | 16 3 2 2 | 32 18 | 7653 | -0.017177 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | -0.014987 |
| 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | -0.014313 |
| 5 3 2 1 | 7 2 1 1 | 39 2 | 6332 | 0.007955 |
| 5 3 2 1 | 3 2 1 2 | 35 17 | 7573 | 0.017429 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | -0.009514 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | 0.018001 |
| 8 3 3 1 | 8 1 1 1 | 68 1 | 6278 | -0.007820 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | -0.015190 |
| 2 3 5 1 | 12 2 1 2 | 80 17 | 7618 | 0.010073 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | 8868 | 0.008667 |
| 2 4 5 2 | 15 3 1 1 | 83 33 | 8949 | 0.007645 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | 0.014185 |
| 2 4 5 2 | 12 5 1 1 | 80 35 | 9112 | -0.010849 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | 0.014185 |
| 6 1 1 3 | 14 22 2 1 | 30 60 | 11137 | -0.010849 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | 0.008679 |
| 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | -0.008679 |
| 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | -0.008615 |
| 6 7 1 5 | 5 7 1 1 | 5 72 | 12108 | -0.007825 |
| 7 2 1 1 | 15 2 2 1 | 31 2 | 13047 | 0.007955 |
| 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | -0.015190 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | 0.015190 |
| 7 2 1 1 | 8 3 2 2 | 24 18 | 14368 | -0.010073 |
| 7 2 1 1 | 16 3 2 2 | 32 18 | 14376 | 0.017177 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | -0.014987 |
| 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | -0.014313 |
| 8 2 2 1 | 3 2 1 2 | 35 17 | 14296 | -0.017429 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | 0.014987 |
| 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | 0.014313 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.009514 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | -0.018001 |
| 5 2 3 1 | 28 1 1 1 | 68 1 | 13001 | 0.007820 |
| 5 2 3 1 | 16 2 1 1 | 56 2 | 13072 | -0.007955 |
| 3 2 5 1 | 14 2 1 2 | 82 17 | 14343 | 0.010073 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | -0.014185 |
| 7 1 1 2 | 3 3 1 1 | 3 33 | 15592 | 0.010849 |
| 5 1 3 2 | 27 11 1 1 | 67 41 | 16320 | -0.007645 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | 0.014185 |
| 5 1 3 2 | 24 13 1 1 | 64 43 | 16483 | -0.010849 |
| 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | -0.008679 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | -0.008679 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | 16239 | -0.008667 |
| 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | 0.008615 |
| 7 6 1 5 | 5 7 1 1 | 5 72 | 18831 | 0.007825 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | -0.008081 |
| 8 1 1 1 | 4 6 1 2 | 4 33 | 21452 | -0.008915 |
| 8 1 1 1 | 7 6 1 2 | 7 33 | 21455 | -0.008724 |
| 8 1 1 1 | 1 7 1 2 | 1 34 | 21505 | 0.015614 |
| 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | -0.007755 |
| 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.010313 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | -0.026523 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | 0.014803 |
| 8 1 1 1 | 8 7 2 2 | 16 34 | 21520 | 0.015114 |
| 7 1 2 1 | 12 6 1 2 | 28 33 | 21476 | -0.033024 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | -0.019403 |
| 7 1 2 1 | 14 6 1 2 | 30 33 | 21478 | -0.011633 |
| 7 1 2 1 | 15 6 1 2 | 31 33 | 21479 | 0.016529 |
| 7 1 2 1 | 16 6 1 2 | 32 33 | 21480 | 0.018890 |
| 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | 0.007755 |
| 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | 0.030278 |
| 7 1 2 1 | 14 7 1 2 | 30 34 | 21534 | 0.011023 |
| 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | 0.023516 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | 0.008937 |
| 6 1 3 1 | 1 6 1 2 | 33 33 | 21481 | -0.011660 |
| 6 1 3 1 | 3 6 1 2 | 35 33 | 21483 | 0.007641 |
| 6 1 3 1 | 2 7 1 2 | 34 34 | 21538 | 0.013535 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | -0.032803 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | 0.019928 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | -0.008081 |
| 8 2 1 2 | 4 11 1 1 | 4 65 | 23244 | 0.008915 |
| 8 2 1 2 | 7 11 1 1 | 7 65 | 23247 | -0.008724 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | 23297 | -0.015114 |
| 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | -0.007755 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | 0.032803 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | -0.019928 |
| 8 2 1 2 | 8 12 2 1 | 16 66 | 23312 | -0.015614 |
| 7 2 2 2 | 12 11 1 1 | 28 65 | 23268 | 0.033024 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | 0.019403 |
| 7 2 2 2 | 14 11 1 1 | 30 65 | 23270 | -0.011633 |
| 7 2 2 2 | 15 11 1 1 | 31 65 | 23271 | -0.016529 |
| 7 2 2 2 | 16 11 1 1 | 32 65 | 23272 | -0.018890 |
| 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | 0.007755 |
| 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.010313 |
| 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | -0.030278 |
| 7 2 2 2 | 14 12 1 1 | 30 66 | 23326 | -0.011023 |
| 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | -0.023516 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | 0.008937 |
| 6 2 3 2 | 1 11 1 1 | 33 65 | 23273 | 0.011660 |
| 6 2 3 2 | 3 11 1 1 | 35 65 | 23275 | -0.007641 |
| 6 2 3 2 | 2 12 1 1 | 34 66 | 23330 | -0.013535 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | 0.026523 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | -0.014803 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.196457
Printed all double excitations greater than 0.007496
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 51912
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.972687
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7953319526 21.6420833374
2 0.8176142479 22.2484154345
3 0.9715644557 26.4376136894
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -107.222218032722893
@@ 8 2 -107.199935737473012
@@ 8 3 -107.045985529629178
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.6421 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0139 %
Double Excitation Contribution (+/-): 0.2342 % / 0.7519 %
||T1||/||T2|| : 10.0204
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.633760 |
| 6 3 | 2 1 | 34 | | -0.286496 |
| 7 2 | 1 1 | 17 | | 0.633760 |
| 7 2 | 2 1 | 18 | | -0.286496 |
+-----------------------------------------------------------------------------+
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.009474 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | -0.007962 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.007296 |
| 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | -0.007125 |
| 6 3 1 1 | 13 2 2 1 | 29 2 | (-) 6322 | 0.004124 |
| 6 3 1 1 | 16 3 2 2 | 32 18 | (-) 7653 | -0.006326 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | -0.005116 |
| 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | -0.006148 |
| 5 3 2 1 | 3 2 1 2 | 35 17 | (-) 7573 | 0.008813 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.004910 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.008857 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.006709 |
| 2 3 5 1 | 12 2 1 2 | 80 17 | (-) 7618 | 0.004307 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | (+) 8868 | -0.010040 |
| 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | -0.004045 |
| 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | -0.008688 |
| 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | 0.004459 |
| 2 4 5 2 | 7 7 1 1 | 75 37 | (+) 9273 | -0.004483 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.006546 |
| 6 1 1 3 | 14 22 2 1 | 30 60 | (-) 11137 | -0.004956 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.004163 |
| 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | -0.004023 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.006709 |
| 7 2 1 1 | 8 3 2 2 | 24 18 | (-) 14368 | 0.004307 |
| 7 2 1 1 | 16 3 2 2 | 32 18 | (-) 14376 | -0.006326 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | 0.005116 |
| 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | 0.006148 |
| 8 2 2 1 | 3 2 1 2 | 35 17 | (-) 14296 | 0.008813 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.007296 |
| 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | -0.007125 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.004910 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.008857 |
| 5 2 3 1 | 16 2 1 1 | 56 2 | (-) 13072 | 0.004124 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.006546 |
| 7 1 1 2 | 3 3 1 1 | 3 33 | (-) 15592 | -0.004956 |
| 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | -0.008688 |
| 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | 0.004459 |
| 5 1 3 2 | 19 15 1 1 | 59 45 | (+) 16644 | -0.004483 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.004163 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | (+) 16239 | -0.010040 |
| 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | -0.004045 |
| 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | -0.004023 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | 0.004150 |
| 8 1 1 1 | 4 6 1 2 | 4 33 | (+) 21452 | -0.005122 |
| 8 1 1 1 | 4 6 1 2 | 4 33 | (-) 21452 | 0.004359 |
| 8 1 1 1 | 7 6 1 2 | 7 33 | (-) 21455 | 0.004314 |
| 8 1 1 1 | 1 7 1 2 | 1 34 | (-) 21505 | -0.007771 |
| 8 1 1 1 | 3 7 1 2 | 3 34 | (-) 21507 | -0.004604 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | 0.012824 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | -0.007229 |
| 8 1 1 1 | 8 7 2 2 | 16 34 | (-) 21520 | -0.007239 |
| 7 1 2 1 | 12 6 1 2 | 28 33 | (+) 21476 | -0.012784 |
| 7 1 2 1 | 12 6 1 2 | 28 33 | (-) 21476 | 0.015550 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | (+) 21477 | -0.006322 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | 0.009372 |
| 7 1 2 1 | 14 6 1 2 | 30 33 | (-) 21478 | 0.005828 |
| 7 1 2 1 | 15 6 1 2 | 31 33 | (+) 21479 | 0.005524 |
| 7 1 2 1 | 15 6 1 2 | 31 33 | (-) 21479 | -0.007982 |
| 7 1 2 1 | 16 6 1 2 | 32 33 | (+) 21480 | 0.007559 |
| 7 1 2 1 | 16 6 1 2 | 32 33 | (-) 21480 | -0.008923 |
| 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | -0.014405 |
| 7 1 2 1 | 14 7 1 2 | 30 34 | (-) 21534 | -0.005291 |
| 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | -0.011211 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.004634 |
| 6 1 3 1 | 1 6 1 2 | 33 33 | (-) 21481 | 0.005645 |
| 6 1 3 1 | 2 7 1 2 | 34 34 | (-) 21538 | -0.006545 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.015557 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | -0.008771 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | -0.004150 |
| 8 2 1 2 | 4 11 1 1 | 4 65 | (+) 23244 | -0.005122 |
| 8 2 1 2 | 4 11 1 1 | 4 65 | (-) 23244 | 0.004359 |
| 8 2 1 2 | 7 11 1 1 | 7 65 | (-) 23247 | -0.004314 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | 0.007962 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | (-) 23297 | -0.007239 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.015557 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | -0.008771 |
| 8 2 1 2 | 8 12 2 1 | 16 66 | (-) 23312 | -0.007771 |
| 7 2 2 2 | 12 11 1 1 | 28 65 | (+) 23268 | -0.012784 |
| 7 2 2 2 | 12 11 1 1 | 28 65 | (-) 23268 | 0.015550 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | (+) 23269 | -0.006322 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | 0.009372 |
| 7 2 2 2 | 14 11 1 1 | 30 65 | (-) 23270 | -0.005828 |
| 7 2 2 2 | 15 11 1 1 | 31 65 | (+) 23271 | 0.005524 |
| 7 2 2 2 | 15 11 1 1 | 31 65 | (-) 23271 | -0.007982 |
| 7 2 2 2 | 16 11 1 1 | 32 65 | (+) 23272 | 0.007559 |
| 7 2 2 2 | 16 11 1 1 | 32 65 | (-) 23272 | -0.008923 |
| 7 2 2 2 | 2 12 1 1 | 18 66 | (-) 23314 | -0.004604 |
| 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | -0.014405 |
| 7 2 2 2 | 14 12 1 1 | 30 66 | (-) 23326 | -0.005291 |
| 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | -0.011211 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.004634 |
| 6 2 3 2 | 1 11 1 1 | 33 65 | (-) 23273 | 0.005645 |
| 6 2 3 2 | 2 12 1 1 | 34 66 | (-) 23330 | -0.006545 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.009474 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.012824 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | -0.007229 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.199011
Printed all double excitations greater than 0.003972
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.2484 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4868 %
Double Excitation Contribution (+/-): 0.2861 % / 1.2271 %
||T1||/||T2|| : 8.0675
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.650785 |
| 6 3 | 2 1 | 34 | | -0.257563 |
| 7 2 | 1 1 | 17 | | -0.650785 |
| 7 2 | 2 1 | 18 | | 0.257563 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | -0.029105 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | 0.029105 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.198481
Printed all double excitations greater than 0.024602
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.4376 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1178 %
Double Excitation Contribution (+/-): 0.2051 % / 1.6771 %
||T1||/||T2|| : 7.2201
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 1 | 49 | | 0.978764 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 9 11 1 1 | 97 27 | (-) 3087 | -0.029669 |
| 5 2 1 3 | 13 4 2 1 | 41 35 | (-) 3951 | -0.029669 |
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | -0.033807 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.033807 |
| 7 5 2 5 | 12 13 1 1 | 28 97 | (-) 25060 | 0.033314 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.198109
Printed all double excitations greater than 0.027439
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= 0.971564
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.795331 21.642047
2 0.817613 22.248384
3 0.971563 26.437578
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -107.045986850301972
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.6420 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0139 %
Double Excitation Contribution (+/-): 0.2342 % / 0.7519 %
||T1||/||T2|| : 10.0204
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.633760 |
| 6 3 | 2 1 | 34 | | -0.286496 |
| 7 2 | 1 1 | 17 | | 0.633760 |
| 7 2 | 2 1 | 18 | | -0.286496 |
+-----------------------------------------------------------------------------+
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.009474 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | -0.007962 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.007296 |
| 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | -0.007125 |
| 6 3 1 1 | 13 2 2 1 | 29 2 | (-) 6322 | 0.004124 |
| 6 3 1 1 | 16 3 2 2 | 32 18 | (-) 7653 | -0.006326 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | -0.005116 |
| 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | -0.006148 |
| 5 3 2 1 | 3 2 1 2 | 35 17 | (-) 7573 | 0.008813 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.004910 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.008857 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.006709 |
| 2 3 5 1 | 12 2 1 2 | 80 17 | (-) 7618 | 0.004307 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | (+) 8868 | -0.010040 |
| 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | -0.004045 |
| 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | -0.008688 |
| 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | 0.004459 |
| 2 4 5 2 | 7 7 1 1 | 75 37 | (+) 9273 | -0.004483 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.006546 |
| 6 1 1 3 | 14 22 2 1 | 30 60 | (-) 11137 | -0.004956 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.004163 |
| 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | -0.004023 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.006709 |
| 7 2 1 1 | 8 3 2 2 | 24 18 | (-) 14368 | 0.004307 |
| 7 2 1 1 | 16 3 2 2 | 32 18 | (-) 14376 | -0.006326 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | 0.005116 |
| 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | 0.006148 |
| 8 2 2 1 | 3 2 1 2 | 35 17 | (-) 14296 | 0.008813 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.007296 |
| 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | -0.007125 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.004910 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.008857 |
| 5 2 3 1 | 16 2 1 1 | 56 2 | (-) 13072 | 0.004124 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.006546 |
| 7 1 1 2 | 3 3 1 1 | 3 33 | (-) 15592 | -0.004956 |
| 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | -0.008688 |
| 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | 0.004459 |
| 5 1 3 2 | 19 15 1 1 | 59 45 | (+) 16644 | -0.004483 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.004163 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | (+) 16239 | -0.010040 |
| 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | -0.004045 |
| 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | -0.004023 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | 0.004150 |
| 8 1 1 1 | 4 6 1 2 | 4 33 | (+) 21452 | -0.005122 |
| 8 1 1 1 | 4 6 1 2 | 4 33 | (-) 21452 | 0.004359 |
| 8 1 1 1 | 7 6 1 2 | 7 33 | (-) 21455 | 0.004314 |
| 8 1 1 1 | 1 7 1 2 | 1 34 | (-) 21505 | -0.007771 |
| 8 1 1 1 | 3 7 1 2 | 3 34 | (-) 21507 | -0.004604 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | 0.012824 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | -0.007229 |
| 8 1 1 1 | 8 7 2 2 | 16 34 | (-) 21520 | -0.007239 |
| 7 1 2 1 | 12 6 1 2 | 28 33 | (+) 21476 | -0.012784 |
| 7 1 2 1 | 12 6 1 2 | 28 33 | (-) 21476 | 0.015550 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | (+) 21477 | -0.006322 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | 0.009372 |
| 7 1 2 1 | 14 6 1 2 | 30 33 | (-) 21478 | 0.005828 |
| 7 1 2 1 | 15 6 1 2 | 31 33 | (+) 21479 | 0.005524 |
| 7 1 2 1 | 15 6 1 2 | 31 33 | (-) 21479 | -0.007982 |
| 7 1 2 1 | 16 6 1 2 | 32 33 | (+) 21480 | 0.007559 |
| 7 1 2 1 | 16 6 1 2 | 32 33 | (-) 21480 | -0.008923 |
| 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | -0.014405 |
| 7 1 2 1 | 14 7 1 2 | 30 34 | (-) 21534 | -0.005290 |
| 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | -0.011211 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.004634 |
| 6 1 3 1 | 1 6 1 2 | 33 33 | (-) 21481 | 0.005645 |
| 6 1 3 1 | 2 7 1 2 | 34 34 | (-) 21538 | -0.006545 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.015557 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | -0.008771 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | -0.004150 |
| 8 2 1 2 | 4 11 1 1 | 4 65 | (+) 23244 | -0.005122 |
| 8 2 1 2 | 4 11 1 1 | 4 65 | (-) 23244 | 0.004359 |
| 8 2 1 2 | 7 11 1 1 | 7 65 | (-) 23247 | -0.004314 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | 0.007962 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | (-) 23297 | -0.007239 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.015557 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | -0.008771 |
| 8 2 1 2 | 8 12 2 1 | 16 66 | (-) 23312 | -0.007771 |
| 7 2 2 2 | 12 11 1 1 | 28 65 | (+) 23268 | -0.012784 |
| 7 2 2 2 | 12 11 1 1 | 28 65 | (-) 23268 | 0.015550 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | (+) 23269 | -0.006322 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | 0.009372 |
| 7 2 2 2 | 14 11 1 1 | 30 65 | (-) 23270 | -0.005828 |
| 7 2 2 2 | 15 11 1 1 | 31 65 | (+) 23271 | 0.005524 |
| 7 2 2 2 | 15 11 1 1 | 31 65 | (-) 23271 | -0.007982 |
| 7 2 2 2 | 16 11 1 1 | 32 65 | (+) 23272 | 0.007559 |
| 7 2 2 2 | 16 11 1 1 | 32 65 | (-) 23272 | -0.008923 |
| 7 2 2 2 | 2 12 1 1 | 18 66 | (-) 23314 | -0.004604 |
| 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | -0.014405 |
| 7 2 2 2 | 14 12 1 1 | 30 66 | (-) 23326 | -0.005290 |
| 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | -0.011211 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.004634 |
| 6 2 3 2 | 1 11 1 1 | 33 65 | (-) 23273 | 0.005645 |
| 6 2 3 2 | 2 12 1 1 | 34 66 | (-) 23330 | -0.006545 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.009474 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.012824 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | -0.007229 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.199011
Printed all double excitations greater than 0.003972
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.2484 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4868 %
Double Excitation Contribution (+/-): 0.2861 % / 1.2271 %
||T1||/||T2|| : 8.0675
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.650785 |
| 6 3 | 2 1 | 34 | | -0.257563 |
| 7 2 | 1 1 | 17 | | -0.650785 |
| 7 2 | 2 1 | 18 | | 0.257563 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | -0.029105 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | 0.029105 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.198481
Printed all double excitations greater than 0.024602
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.4376 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1178 %
Double Excitation Contribution (+/-): 0.2051 % / 1.6771 %
||T1||/||T2|| : 7.2201
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 1 | 49 | | 0.978764 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 9 11 1 1 | 97 27 | (-) 3087 | -0.029669 |
| 5 2 1 3 | 13 4 2 1 | 41 35 | (-) 3951 | -0.029669 |
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | -0.033807 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.033807 |
| 7 5 2 5 | 12 13 1 1 | 28 97 | (-) 25060 | 0.033314 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.198109
Printed all double excitations greater than 0.027439
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= 0.817613
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.795352 21.642618
2 0.817749 22.252086
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= 0.817749
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.795352 21.642622
2 0.817749 22.252089
Converged root to diff. -0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -107.199800723201292
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.6426 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0236 %
Double Excitation Contribution (+/-): 0.2312 % / 0.7452 %
||T1||/||T2|| : 10.0707
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.633809 |
| 6 3 | 2 1 | 34 | | -0.286449 |
| 7 2 | 1 1 | 17 | | 0.633809 |
| 7 2 | 2 1 | 18 | | -0.286449 |
+-----------------------------------------------------------------------------+
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.009370 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | -0.007937 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.007274 |
| 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | -0.007119 |
| 6 3 1 1 | 13 2 2 1 | 29 2 | (-) 6322 | 0.004117 |
| 6 3 1 1 | 16 3 2 2 | 32 18 | (-) 7653 | -0.006275 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | -0.005099 |
| 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | -0.006143 |
| 5 3 2 1 | 3 2 1 2 | 35 17 | (-) 7573 | 0.008761 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.004886 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.008837 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.006677 |
| 2 3 5 1 | 12 2 1 2 | 80 17 | (-) 7618 | 0.004294 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | (+) 8868 | -0.009893 |
| 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | -0.004028 |
| 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | -0.008646 |
| 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | 0.004441 |
| 2 4 5 2 | 7 7 1 1 | 75 37 | (+) 9273 | -0.004482 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.006522 |
| 6 1 1 3 | 14 22 2 1 | 30 60 | (-) 11137 | -0.004943 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.004157 |
| 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | -0.004008 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.006677 |
| 7 2 1 1 | 8 3 2 2 | 24 18 | (-) 14368 | 0.004294 |
| 7 2 1 1 | 16 3 2 2 | 32 18 | (-) 14376 | -0.006275 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | 0.005099 |
| 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | 0.006143 |
| 8 2 2 1 | 3 2 1 2 | 35 17 | (-) 14296 | 0.008761 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.007274 |
| 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | -0.007119 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.004886 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.008837 |
| 5 2 3 1 | 16 2 1 1 | 56 2 | (-) 13072 | 0.004117 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.006522 |
| 7 1 1 2 | 3 3 1 1 | 3 33 | (-) 15592 | -0.004943 |
| 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | -0.008646 |
| 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | 0.004441 |
| 5 1 3 2 | 19 15 1 1 | 59 45 | (+) 16644 | -0.004482 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.004157 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | (+) 16239 | -0.009893 |
| 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | -0.004028 |
| 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | -0.004008 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | 0.004140 |
| 8 1 1 1 | 4 6 1 2 | 4 33 | (+) 21452 | -0.005108 |
| 8 1 1 1 | 4 6 1 2 | 4 33 | (-) 21452 | 0.004349 |
| 8 1 1 1 | 7 6 1 2 | 7 33 | (-) 21455 | 0.004310 |
| 8 1 1 1 | 1 7 1 2 | 1 34 | (-) 21505 | -0.007751 |
| 8 1 1 1 | 3 7 1 2 | 3 34 | (-) 21507 | -0.004604 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | 0.012699 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | -0.007206 |
| 8 1 1 1 | 8 7 2 2 | 16 34 | (-) 21520 | -0.007218 |
| 7 1 2 1 | 12 6 1 2 | 28 33 | (+) 21476 | -0.012594 |
| 7 1 2 1 | 12 6 1 2 | 28 33 | (-) 21476 | 0.015360 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | (+) 21477 | -0.006238 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | 0.009264 |
| 7 1 2 1 | 14 6 1 2 | 30 33 | (-) 21478 | 0.005801 |
| 7 1 2 1 | 15 6 1 2 | 31 33 | (+) 21479 | 0.005497 |
| 7 1 2 1 | 15 6 1 2 | 31 33 | (-) 21479 | -0.007946 |
| 7 1 2 1 | 16 6 1 2 | 32 33 | (+) 21480 | 0.007530 |
| 7 1 2 1 | 16 6 1 2 | 32 33 | (-) 21480 | -0.008894 |
| 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | -0.014227 |
| 7 1 2 1 | 14 7 1 2 | 30 34 | (-) 21534 | -0.005252 |
| 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | -0.011163 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.004619 |
| 6 1 3 1 | 1 6 1 2 | 33 33 | (-) 21481 | 0.005637 |
| 6 1 3 1 | 2 7 1 2 | 34 34 | (-) 21538 | -0.006541 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.015423 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | -0.008745 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | -0.004140 |
| 8 2 1 2 | 4 11 1 1 | 4 65 | (+) 23244 | -0.005108 |
| 8 2 1 2 | 4 11 1 1 | 4 65 | (-) 23244 | 0.004349 |
| 8 2 1 2 | 7 11 1 1 | 7 65 | (-) 23247 | -0.004310 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | 0.007937 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | (-) 23297 | -0.007218 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.015423 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | -0.008745 |
| 8 2 1 2 | 8 12 2 1 | 16 66 | (-) 23312 | -0.007751 |
| 7 2 2 2 | 12 11 1 1 | 28 65 | (+) 23268 | -0.012594 |
| 7 2 2 2 | 12 11 1 1 | 28 65 | (-) 23268 | 0.015360 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | (+) 23269 | -0.006238 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | 0.009264 |
| 7 2 2 2 | 14 11 1 1 | 30 65 | (-) 23270 | -0.005801 |
| 7 2 2 2 | 15 11 1 1 | 31 65 | (+) 23271 | 0.005497 |
| 7 2 2 2 | 15 11 1 1 | 31 65 | (-) 23271 | -0.007946 |
| 7 2 2 2 | 16 11 1 1 | 32 65 | (+) 23272 | 0.007530 |
| 7 2 2 2 | 16 11 1 1 | 32 65 | (-) 23272 | -0.008894 |
| 7 2 2 2 | 2 12 1 1 | 18 66 | (-) 23314 | -0.004604 |
| 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | -0.014227 |
| 7 2 2 2 | 14 12 1 1 | 30 66 | (-) 23326 | -0.005252 |
| 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | -0.011163 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.004619 |
| 6 2 3 2 | 1 11 1 1 | 33 65 | (-) 23273 | 0.005637 |
| 6 2 3 2 | 2 12 1 1 | 34 66 | (-) 23330 | -0.006541 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.009370 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.012699 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | -0.007206 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.199021
Printed all double excitations greater than 0.003952
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.2521 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5050 %
Double Excitation Contribution (+/-): 0.2824 % / 1.2126 %
||T1||/||T2|| : 8.1173
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.650880 |
| 6 3 | 2 1 | 34 | | -0.257503 |
| 7 2 | 1 1 | 17 | | -0.650880 |
| 7 2 | 2 1 | 18 | | 0.257503 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | -0.028761 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | 0.028761 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.198499
Printed all double excitations greater than 0.024454
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.795352
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.795358 21.642786
Converged root to diff. -0.000006 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -107.222192221004278
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.6428 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0248 %
Double Excitation Contribution (+/-): 0.2308 % / 0.7444 %
||T1||/||T2|| : 10.0768
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.633817 |
| 6 3 | 2 1 | 34 | | -0.286438 |
| 7 2 | 1 1 | 17 | | 0.633817 |
| 7 2 | 2 1 | 18 | | -0.286438 |
+-----------------------------------------------------------------------------+
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.009356 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | -0.007930 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.007270 |
| 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | -0.007119 |
| 6 3 1 1 | 13 2 2 1 | 29 2 | (-) 6322 | 0.004116 |
| 6 3 1 1 | 16 3 2 2 | 32 18 | (-) 7653 | -0.006271 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | -0.005095 |
| 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | -0.006142 |
| 5 3 2 1 | 3 2 1 2 | 35 17 | (-) 7573 | 0.008757 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.004884 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.008834 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.006674 |
| 2 3 5 1 | 12 2 1 2 | 80 17 | (-) 7618 | 0.004294 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | (+) 8868 | -0.009881 |
| 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | -0.004027 |
| 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | -0.008640 |
| 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | 0.004439 |
| 2 4 5 2 | 7 7 1 1 | 75 37 | (+) 9273 | -0.004480 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.006519 |
| 6 1 1 3 | 14 22 2 1 | 30 60 | (-) 11137 | -0.004942 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.004157 |
| 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | -0.004007 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.006674 |
| 7 2 1 1 | 8 3 2 2 | 24 18 | (-) 14368 | 0.004294 |
| 7 2 1 1 | 16 3 2 2 | 32 18 | (-) 14376 | -0.006271 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | 0.005095 |
| 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | 0.006142 |
| 8 2 2 1 | 3 2 1 2 | 35 17 | (-) 14296 | 0.008757 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.007270 |
| 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | -0.007119 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.004884 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.008834 |
| 5 2 3 1 | 16 2 1 1 | 56 2 | (-) 13072 | 0.004116 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.006519 |
| 7 1 1 2 | 3 3 1 1 | 3 33 | (-) 15592 | -0.004942 |
| 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | -0.008640 |
| 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | 0.004439 |
| 5 1 3 2 | 19 15 1 1 | 59 45 | (+) 16644 | -0.004480 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.004157 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | (+) 16239 | -0.009881 |
| 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | -0.004027 |
| 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | -0.004007 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | 0.004138 |
| 8 1 1 1 | 4 6 1 2 | 4 33 | (+) 21452 | -0.005103 |
| 8 1 1 1 | 4 6 1 2 | 4 33 | (-) 21452 | 0.004345 |
| 8 1 1 1 | 7 6 1 2 | 7 33 | (-) 21455 | 0.004310 |
| 8 1 1 1 | 1 7 1 2 | 1 34 | (-) 21505 | -0.007747 |
| 8 1 1 1 | 3 7 1 2 | 3 34 | (-) 21507 | -0.004604 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | 0.012682 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | -0.007201 |
| 8 1 1 1 | 8 7 2 2 | 16 34 | (-) 21520 | -0.007213 |
| 7 1 2 1 | 12 6 1 2 | 28 33 | (+) 21476 | -0.012577 |
| 7 1 2 1 | 12 6 1 2 | 28 33 | (-) 21476 | 0.015342 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | (+) 21477 | -0.006230 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | 0.009254 |
| 7 1 2 1 | 14 6 1 2 | 30 33 | (-) 21478 | 0.005798 |
| 7 1 2 1 | 15 6 1 2 | 31 33 | (+) 21479 | 0.005492 |
| 7 1 2 1 | 15 6 1 2 | 31 33 | (-) 21479 | -0.007941 |
| 7 1 2 1 | 16 6 1 2 | 32 33 | (+) 21480 | 0.007525 |
| 7 1 2 1 | 16 6 1 2 | 32 33 | (-) 21480 | -0.008890 |
| 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | -0.014212 |
| 7 1 2 1 | 14 7 1 2 | 30 34 | (-) 21534 | -0.005247 |
| 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | -0.011157 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.004617 |
| 6 1 3 1 | 1 6 1 2 | 33 33 | (-) 21481 | 0.005636 |
| 6 1 3 1 | 2 7 1 2 | 34 34 | (-) 21538 | -0.006540 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.015405 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | -0.008739 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | -0.004138 |
| 8 2 1 2 | 4 11 1 1 | 4 65 | (+) 23244 | -0.005103 |
| 8 2 1 2 | 4 11 1 1 | 4 65 | (-) 23244 | 0.004345 |
| 8 2 1 2 | 7 11 1 1 | 7 65 | (-) 23247 | -0.004310 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | 0.007930 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | (-) 23297 | -0.007213 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.015405 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | -0.008739 |
| 8 2 1 2 | 8 12 2 1 | 16 66 | (-) 23312 | -0.007747 |
| 7 2 2 2 | 12 11 1 1 | 28 65 | (+) 23268 | -0.012577 |
| 7 2 2 2 | 12 11 1 1 | 28 65 | (-) 23268 | 0.015342 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | (+) 23269 | -0.006230 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | 0.009254 |
| 7 2 2 2 | 14 11 1 1 | 30 65 | (-) 23270 | -0.005798 |
| 7 2 2 2 | 15 11 1 1 | 31 65 | (+) 23271 | 0.005492 |
| 7 2 2 2 | 15 11 1 1 | 31 65 | (-) 23271 | -0.007941 |
| 7 2 2 2 | 16 11 1 1 | 32 65 | (+) 23272 | 0.007525 |
| 7 2 2 2 | 16 11 1 1 | 32 65 | (-) 23272 | -0.008890 |
| 7 2 2 2 | 2 12 1 1 | 18 66 | (-) 23314 | -0.004604 |
| 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | -0.014212 |
| 7 2 2 2 | 14 12 1 1 | 30 66 | (-) 23326 | -0.005247 |
| 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | -0.011157 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.004617 |
| 6 2 3 2 | 1 11 1 1 | 33 65 | (-) 23273 | 0.005636 |
| 6 2 3 2 | 2 12 1 1 | 34 66 | (-) 23330 | -0.006540 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.009356 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.012682 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | -0.007201 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.199022
Printed all double excitations greater than 0.003950
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -107.6623185511
Total MP2 energy: -107.9977629326
Total CC2 energy: -107.9989361098
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.6260478 | 17.03563 | 137401.617 | 96.44 |
| ^1Ag | 2 | 0.6427522 | 17.49018 | 141067.800 | 96.24 |
| ^1Ag | 3 | 0.7292834 | 19.84481 | 160059.203 | 95.69 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.5615771 | 15.28129 | 123251.928 | 99.34 |
| ^3Ag | 2 | 0.6260553 | 17.03583 | 137403.262 | 98.55 |
| ^3Ag | 3 | 0.7169978 | 19.51050 | 157362.831 | 98.58 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.6145983 | 16.72407 | 134888.743 | 96.53 |
| ^1B3u | 2 | 0.6304829 | 17.15631 | 138374.998 | 96.12 |
| ^1B3u | 3 | 0.8593537 | 23.38420 | 188606.345 | 96.65 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.5376730 | 14.63083 | 118005.579 | 99.25 |
| ^3B3u | 2 | 0.6212224 | 16.90432 | 136342.558 | 98.78 |
| ^3B3u | 3 | 0.8478862 | 23.07216 | 186089.511 | 98.86 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.6145983 | 16.72407 | 134888.743 | 96.53 |
| ^1B2u | 2 | 0.6304829 | 17.15631 | 138374.998 | 96.12 |
| ^1B2u | 3 | 0.8593537 | 23.38420 | 188606.345 | 96.65 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.5376730 | 14.63083 | 118005.579 | 99.25 |
| ^3B2u | 2 | 0.6212224 | 16.90432 | 136342.558 | 98.78 |
| ^3B2u | 3 | 0.8478862 | 23.07216 | 186089.511 | 98.86 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.8691058 | 23.64957 | 190746.676 | 96.73 |
| ^1B1g | 2 | 0.8736138 | 23.77224 | 191736.063 | 96.78 |
| ^1B1g | 3 | 1.0112200 | 27.51670 | 221937.133 | 96.45 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.8607797 | 23.42301 | 188919.315 | 98.94 |
| ^3B1g | 2 | 0.8746691 | 23.80096 | 191967.667 | 98.86 |
| ^3B1g | 3 | 0.9962274 | 27.10873 | 218646.644 | 98.97 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.6013691 | 16.36409 | 131985.258 | 96.47 |
| ^1B1u | 2 | 0.6333971 | 17.23561 | 139014.590 | 95.61 |
| ^1B1u | 3 | 0.7116150 | 19.36403 | 156181.432 | 96.07 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.5576179 | 15.17356 | 122382.984 | 99.35 |
| ^3B1u | 2 | 0.6291254 | 17.11937 | 138077.063 | 98.61 |
| ^3B1u | 3 | 0.7033624 | 19.13947 | 154370.211 | 98.69 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.5919751 | 16.10846 | 129923.518 | 96.33 |
| ^1B2g | 2 | 0.6216558 | 16.91612 | 136437.685 | 96.59 |
| ^1B2g | 3 | 0.8884968 | 24.17723 | 195002.503 | 96.18 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.5568023 | 15.15136 | 122203.989 | 99.13 |
| ^3B2g | 2 | 0.6091318 | 16.57532 | 133688.981 | 98.96 |
| ^3B2g | 3 | 0.8785128 | 23.90555 | 192811.275 | 98.71 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.5919751 | 16.10846 | 129923.518 | 96.33 |
| ^1B3g | 2 | 0.6216558 | 16.91612 | 136437.685 | 96.59 |
| ^1B3g | 3 | 0.8884968 | 24.17723 | 195002.503 | 96.18 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.5568023 | 15.15136 | 122203.989 | 99.13 |
| ^3B3g | 2 | 0.6091318 | 16.57532 | 133688.981 | 98.96 |
| ^3B3g | 3 | 0.8785128 | 23.90555 | 192811.275 | 98.71 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.8264993 | 22.49019 | 181395.620 | 97.51 |
| ^1Au | 2 | 0.8305932 | 22.60159 | 182294.145 | 97.24 |
| ^1Au | 3 | 0.9899889 | 26.93897 | 217277.448 | 96.90 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.7994944 | 21.75535 | 175468.729 | 99.27 |
| ^3Au | 2 | 0.8269812 | 22.50330 | 181501.393 | 99.08 |
| ^3Au | 3 | 0.9793911 | 26.65059 | 214951.507 | 99.13 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -107.3728882711
2 ^1Ag -107.3561839137
3 ^1Ag -107.2696527127
1 ^3Ag -107.4373590000
2 ^3Ag -107.3728807782
3 ^3Ag -107.2819382891
1 ^1B3u -107.3843377712
2 ^1B3u -107.3684532202
3 ^1B3u -107.1395823651
1 ^3B3u -107.4612631271
2 ^3B3u -107.3777137004
3 ^3B3u -107.1510499030
1 ^1B2u -107.3843377712
2 ^1B2u -107.3684532202
3 ^1B2u -107.1395823651
1 ^3B2u -107.4612631271
2 ^3B2u -107.3777137004
3 ^3B2u -107.1510499030
1 ^1B1g -107.1298302965
2 ^1B1g -107.1253223208
3 ^1B1g -106.9877161191
1 ^3B1g -107.1381563658
2 ^3B1g -107.1242670545
3 ^3B1g -107.0027086907
1 ^1B1u -107.3975670199
2 ^1B1u -107.3655390267
3 ^1B1u -107.2873211395
1 ^3B1u -107.4413182025
2 ^3B1u -107.3698107161
3 ^3B1u -107.2955736676
1 ^1B2g -107.4069609998
2 ^1B2g -107.3772802706
3 ^1B2g -107.1104393227
1 ^3B2g -107.4421337636
2 ^3B2g -107.3898042871
3 ^3B2g -107.1204232942
1 ^1B3g -107.4069609998
2 ^1B3g -107.3772802706
3 ^1B3g -107.1104393227
1 ^3B3g -107.4421337636
2 ^3B3g -107.3898042871
3 ^3B3g -107.1204232942
1 ^1Au -107.1724368434
2 ^1Au -107.1683428613
3 ^1Au -107.0089472045
1 ^3Au -107.1994417486
2 ^3Au -107.1719549089
3 ^3Au -107.0195449717
Total SCF energy: -107.6623185511
Total RSTAR energy: -107.9989361098
Total CCSD energy: -108.0073064296
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.6275578 | 17.07672 | 137733.009 | 95.87 |
| ^1Ag | 2 | 0.6436239 | 17.51390 | 141259.125 | 95.58 |
| ^1Ag | 3 | 0.7320536 | 19.92019 | 160667.199 | 95.24 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.5602772 | 15.24592 | 122966.631 | 99.21 |
| ^3Ag | 2 | 0.6287491 | 17.10913 | 137994.467 | 98.50 |
| ^3Ag | 3 | 0.7195903 | 19.58105 | 157931.817 | 98.53 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.6121524 | 16.65752 | 134351.929 | 95.47 |
| ^1B3u | 2 | 0.6310895 | 17.17282 | 138508.143 | 95.58 |
| ^1B3u | 3 | 0.8577197 | 23.33974 | 188247.724 | 95.98 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.5359198 | 14.58312 | 117620.804 | 99.08 |
| ^3B3u | 2 | 0.6205522 | 16.88609 | 136195.471 | 98.65 |
| ^3B3u | 3 | 0.8462955 | 23.02887 | 185740.391 | 98.74 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.6121524 | 16.65752 | 134351.929 | 95.47 |
| ^1B2u | 2 | 0.6310895 | 17.17282 | 138508.143 | 95.58 |
| ^1B2u | 3 | 0.8577197 | 23.33974 | 188247.724 | 95.98 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.5359198 | 14.58312 | 117620.804 | 99.08 |
| ^3B2u | 2 | 0.6205522 | 16.88609 | 136195.471 | 98.65 |
| ^3B2u | 3 | 0.8462955 | 23.02887 | 185740.391 | 98.74 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.8666112 | 23.58169 | 190199.181 | 96.14 |
| ^1B1g | 2 | 0.8705633 | 23.68923 | 191066.554 | 96.10 |
| ^1B1g | 3 | 1.0037409 | 27.31318 | 220295.669 | 94.59 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.8577818 | 23.34143 | 188261.337 | 98.80 |
| ^3B1g | 2 | 0.8716825 | 23.71969 | 191312.187 | 98.72 |
| ^3B1g | 3 | 0.9907340 | 26.95924 | 217440.986 | 98.69 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.6000769 | 16.32892 | 131701.646 | 95.51 |
| ^1B1u | 2 | 0.6363170 | 17.31507 | 139655.438 | 95.12 |
| ^1B1u | 3 | 0.7138085 | 19.42372 | 156662.866 | 95.44 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.5562106 | 15.13526 | 122074.107 | 99.21 |
| ^3B1u | 2 | 0.6310695 | 17.17228 | 138503.754 | 98.57 |
| ^3B1u | 3 | 0.7058447 | 19.20701 | 154915.005 | 98.60 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.5899648 | 16.05376 | 129482.309 | 95.39 |
| ^1B2g | 2 | 0.6216981 | 16.91727 | 136446.966 | 95.92 |
| ^1B2g | 3 | 0.8893720 | 24.20104 | 195194.594 | 95.65 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.5552366 | 15.10876 | 121860.346 | 98.99 |
| ^3B2g | 2 | 0.6077462 | 16.53761 | 133384.863 | 98.78 |
| ^3B2g | 3 | 0.8795821 | 23.93465 | 193045.964 | 98.65 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.5899648 | 16.05376 | 129482.309 | 95.39 |
| ^1B3g | 2 | 0.6216981 | 16.91727 | 136446.966 | 95.92 |
| ^1B3g | 3 | 0.8893720 | 24.20104 | 195194.594 | 95.65 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.5552366 | 15.10876 | 121860.346 | 98.99 |
| ^3B3g | 2 | 0.6077462 | 16.53761 | 133384.863 | 98.78 |
| ^3B3g | 3 | 0.8795821 | 23.93465 | 193045.964 | 98.65 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.8240904 | 22.42464 | 180866.942 | 97.08 |
| ^1Au | 2 | 0.8256215 | 22.46630 | 181202.972 | 96.22 |
| ^1Au | 3 | 0.9844570 | 26.78844 | 216063.331 | 95.50 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.7967218 | 21.67990 | 174860.212 | 99.20 |
| ^3Au | 2 | 0.8211624 | 22.34497 | 180224.314 | 98.82 |
| ^3Au | 3 | 0.9726870 | 26.46816 | 213480.116 | 98.67 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -107.3797486593
2 ^1Ag -107.3636824922
3 ^1Ag -107.2752527979
1 ^3Ag -107.4470292281
2 ^3Ag -107.3785573677
3 ^3Ag -107.2877161154
1 ^1B3u -107.3951539953
2 ^1B3u -107.3762168912
3 ^1B3u -107.1495866808
1 ^3B3u -107.4713866105
2 ^3B3u -107.3867541964
3 ^3B3u -107.1610109306
1 ^1B2u -107.3951539953
2 ^1B2u -107.3762168912
3 ^1B2u -107.1495866808
1 ^3B2u -107.4713866105
2 ^3B2u -107.3867541964
3 ^3B2u -107.1610109306
1 ^1B1g -107.1406951896
2 ^1B1g -107.1367431464
3 ^1B1g -107.0035654972
1 ^3B1g -107.1495246546
2 ^3B1g -107.1356239590
3 ^3B1g -107.0165723886
1 ^1B1u -107.4072295727
2 ^1B1u -107.3709894292
3 ^1B1u -107.2934978856
1 ^3B1u -107.4510958657
2 ^3B1u -107.3762368856
3 ^3B1u -107.3014617234
1 ^1B2g -107.4173416164
2 ^1B2g -107.3856083039
3 ^1B2g -107.1179344113
1 ^3B2g -107.4520698330
2 ^3B2g -107.3995602704
3 ^3B2g -107.1277242908
1 ^1B3g -107.4173416164
2 ^1B3g -107.3856083039
3 ^1B3g -107.1179344113
1 ^3B3g -107.4520698330
2 ^3B3g -107.3995602704
3 ^3B3g -107.1277242908
1 ^1Au -107.1832159965
2 ^1Au -107.1816849328
3 ^1Au -107.0228494498
1 ^3Au -107.2105846735
2 ^3Au -107.1861440260
3 ^3Au -107.0346194403
Total SCF energy: -107.6623185511
Total RSTAR energy: -108.0073064296
Total CC3 energy: -108.0175499853
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.6266005 | 17.05067 | 137522.913 | 94.92 |
| ^1Ag | 2 | 0.6408175 | 17.43753 | 140643.187 | 94.44 |
| ^1Ag | 3 | 0.7295199 | 19.85125 | 160111.103 | 93.93 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.5599517 | 15.23706 | 122895.197 | 99.05 |
| ^3Ag | 2 | 0.6271206 | 17.06482 | 137637.064 | 98.07 |
| ^3Ag | 3 | 0.7175179 | 19.52465 | 157476.965 | 98.10 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.6113997 | 16.63703 | 134186.730 | 94.51 |
| ^1B3u | 2 | 0.6292312 | 17.12225 | 138100.292 | 94.43 |
| ^1B3u | 3 | 0.8534802 | 23.22438 | 187317.260 | 94.83 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.5362418 | 14.59188 | 117691.463 | 98.90 |
| ^3B3u | 2 | 0.6191570 | 16.84812 | 135889.255 | 98.29 |
| ^3B3u | 3 | 0.8428766 | 22.93584 | 184990.029 | 98.35 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.6113997 | 16.63703 | 134186.730 | 94.51 |
| ^1B2u | 2 | 0.6292312 | 17.12225 | 138100.292 | 94.43 |
| ^1B2u | 3 | 0.8534802 | 23.22438 | 187317.260 | 94.83 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.5362418 | 14.59188 | 117691.463 | 98.90 |
| ^3B2u | 2 | 0.6191570 | 16.84812 | 135889.255 | 98.29 |
| ^3B2u | 3 | 0.8428766 | 22.93584 | 184990.029 | 98.35 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.8628308 | 23.47882 | 189369.467 | 95.06 |
| ^1B1g | 2 | 0.8667416 | 23.58524 | 190227.801 | 94.96 |
| ^1B1g | 3 | 1.0003084 | 27.21978 | 219542.308 | 91.86 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.8545006 | 23.25214 | 187541.197 | 98.43 |
| ^3B1g | 2 | 0.8679648 | 23.61852 | 190496.248 | 98.31 |
| ^3B1g | 3 | 0.9893371 | 26.92123 | 217134.393 | 98.34 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.5987639 | 16.29320 | 131413.495 | 94.59 |
| ^1B1u | 2 | 0.6340848 | 17.25433 | 139165.527 | 93.79 |
| ^1B1u | 3 | 0.7126961 | 19.39345 | 156418.708 | 94.27 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.5560870 | 15.13190 | 122046.986 | 99.05 |
| ^3B1u | 2 | 0.6296969 | 17.13492 | 138202.483 | 98.15 |
| ^3B1u | 3 | 0.7048640 | 19.18032 | 154699.762 | 98.22 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.5890324 | 16.02839 | 129277.667 | 94.42 |
| ^1B2g | 2 | 0.6208227 | 16.89344 | 136254.825 | 94.93 |
| ^1B2g | 3 | 0.8847216 | 24.07450 | 194173.952 | 94.29 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.5544237 | 15.08664 | 121681.945 | 98.78 |
| ^3B2g | 2 | 0.6075861 | 16.53326 | 133349.731 | 98.49 |
| ^3B2g | 3 | 0.8757922 | 23.83152 | 192214.170 | 98.20 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.5890324 | 16.02839 | 129277.667 | 94.42 |
| ^1B3g | 2 | 0.6208227 | 16.89344 | 136254.825 | 94.93 |
| ^1B3g | 3 | 0.8847216 | 24.07450 | 194173.952 | 94.29 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.5544237 | 15.08664 | 121681.945 | 98.78 |
| ^3B3g | 2 | 0.6075861 | 16.53326 | 133349.731 | 98.49 |
| ^3B3g | 3 | 0.8757922 | 23.83152 | 192214.170 | 98.20 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.8215695 | 22.35604 | 180313.668 | 96.49 |
| ^1Au | 2 | 0.8223439 | 22.37712 | 180483.622 | 95.28 |
| ^1Au | 3 | 0.9837305 | 26.76867 | 215903.898 | 94.32 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.7953578 | 21.64279 | 174560.851 | 99.02 |
| ^3Au | 2 | 0.8177493 | 22.25209 | 179475.216 | 98.51 |
| ^3Au | 3 | 0.9715631 | 26.43758 | 213233.459 | 98.12 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -107.3909494848
2 ^1Ag -107.3767324675
3 ^1Ag -107.2880301138
1 ^3Ag -107.4575982610
2 ^3Ag -107.3904293725
3 ^3Ag -107.3000321294
1 ^1B3u -107.4061502519
2 ^1B3u -107.3883187518
3 ^1B3u -107.1640697404
1 ^3B3u -107.4813082170
2 ^3B3u -107.3983929788
3 ^3B3u -107.1746733857
1 ^1B2u -107.4061502519
2 ^1B2u -107.3883187518
3 ^1B2u -107.1640697404
1 ^3B2u -107.4813082170
2 ^3B2u -107.3983929788
3 ^3B2u -107.1746733857
1 ^1B1g -107.1547192002
2 ^1B1g -107.1508083436
3 ^1B1g -107.0172416199
1 ^3B1g -107.1630494103
2 ^3B1g -107.1495852067
3 ^3B1g -107.0282128878
1 ^1B1u -107.4187860389
2 ^1B1u -107.3834651842
3 ^1B1u -107.3048539062
1 ^3B1u -107.4614629964
2 ^3B1u -107.3878531325
3 ^3B1u -107.3126860016
1 ^1B2g -107.4285175870
2 ^1B2g -107.3967273174
3 ^1B2g -107.1328283568
1 ^3B2g -107.4631262442
2 ^3B2g -107.4099638980
3 ^3B2g -107.1417577773
1 ^1B3g -107.4285175870
2 ^1B3g -107.3967273174
3 ^1B3g -107.1328283568
1 ^3B3g -107.4631262442
2 ^3B3g -107.4099638980
3 ^3B3g -107.1417577773
1 ^1Au -107.1959804560
2 ^1Au -107.1952060899
3 ^1Au -107.0338194368
1 ^3Au -107.2221922210
2 ^3Au -107.1998007232
3 ^3Au -107.0459868503
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 37027.078 11076.395
Date and time (Linux) : Thu Jan 23 23:30:12 2020
Host name : nazare091.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 10 hours 17 minutes 10 seconds
Total wall time used in DALTON: 3 hours 4 minutes 37 seconds
Date and time (Linux) : Thu Jan 23 23:30:12 2020
Host name : nazare091.cluster
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