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BSE-PES/Data/diatomics/N2/QZ/n2_n2-11.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 20:04:57 2020
Host name : nazare053.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/N2/QZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVQZ
N2/Scan
Dalton Run w/o symmetry
AtomTypes=1 Charge=0 Cartesian
Charge=7.0 Atoms=2
N 0.0000000 0.0000000000 0.000
N 0.00000000 0.0000000000 1.100
*******************************************************************
*********** 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 0.55000000 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 0.5500000000
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.5500000000
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: 0.582095 0.000000
Max interatomic separation is 0.5821 Angstrom ( 1.1000 Bohr)
between atoms 2 and 1, "N _2" and "N _1".
Min YX interatomic separation is 0.5821 Angstrom ( 1.1000 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 0.582095
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 2.372362 0.000000 1.000000 0.000000
IC 2.372362 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 213027.75 MHz ( 7.105841 cm-1)
@ Nuclear repulsion energy : 44.545454545455 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 2.41 seconds
Total CPU time used in HERMIT: 2.60 seconds
Total wall time used in HERMIT: 0.66 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
-16.162949 -1.434231 -0.237312
Huckel EHT eigenvalues for symmetry : 2
-0.774200
Huckel EHT eigenvalues for symmetry : 3
-0.774200
Huckel EHT eigenvalues for symmetry : 5
-15.653242 -0.756197 -0.033669
Huckel EHT eigenvalues for symmetry : 6
-0.243200
Huckel EHT eigenvalues for symmetry : 7
-0.243200
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Thu Jan 23 20:04:57 2020
Host name : nazare053.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 | 2 1 1 0 2 0 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 14 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 0.25 seconds
WALL time used in FORMSUP is 0.23 seconds
@ 1 -102.502930509 7.35D+00 -1.03D+02 2 1 1 0 2 0 1 0
Virial theorem: -V/T = 1.915139
@ MULPOP N _1 -0.00; N _2 -0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -105.692101230 3.59D+00 -3.19D+00 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.850754
@ MULPOP N _1 0.00; N _2 0.00;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -105.954170925 4.60D-01 -2.62D-01 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.887662
@ MULPOP N _1 -0.00; N _2 -0.00;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -105.962268604 7.14D-02 -8.10D-03 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.890534
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 5 -105.962685238 1.23D-02 -4.17D-04 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.891077
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 6 -105.962698844 1.65D-03 -1.36D-05 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.891050
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 7 -105.962699082 3.11D-04 -2.38D-07 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.891053
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 8 -105.962699087 2.81D-05 -5.06D-09 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.891050
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 9 -105.962699087 2.80D-06 -9.18D-11 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.891050
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 10 -105.962699087 3.92D-07 -1.05D-12 3 1 1 0 2 0 0 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -105.962699087043 3.92D-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 -15.81728622 -1.53287536 -0.64093412 0.29322831 0.39504401
0.79695833 1.08849240 1.17002863 1.88034139 2.53009317
2.77312726 3.04493901 3.23572079 3.65301861 5.36751779
6.38128560 6.72156628 6.96791852 8.11739211 8.39524809
9.13276427 10.01930234 10.25822186
2 B3u -1.03237004 0.29474041 1.12418353 1.20921589 2.48878871
2.70411405 2.96984837 4.57480589 7.18172150 7.48365085
8.56511611 8.63217094 9.43027434 13.39006632 15.74711038
26.14875790
3 B2u -1.03237004 0.29474041 1.12418353 1.20921589 2.48878871
2.70411405 2.96984837 4.57480589 7.18172150 7.48365085
8.56511611 8.63217094 9.43027435 13.39006632 15.74711038
26.14875790
4 B1g 0.79695833 2.53009317 3.23572079 6.72156628 6.96791852
8.39524809 10.01930234 11.24776386
5 B1u -15.50376849 -0.57024277 0.27513325 0.61538084 1.01943110
1.16519603 1.42221642 2.22116364 2.64875760 2.79801190
3.58961849 4.12256355 4.50867669 4.89073831 6.78937661
7.80707476 7.90291246 8.07057353 8.14551259 10.17354326
10.45826651 13.73169525
6 B2g 0.34061476 0.76332370 1.47191452 2.40531495 3.17905828
3.24687521 3.94755114 5.91838915 8.07489237 8.49727374
9.35428010 11.32238361 11.32704608 14.43012056 19.77045668
30.21969229
7 B3g 0.34061476 0.76332370 1.47191452 2.40531495 3.17905828
3.24687521 3.94755114 5.91838915 8.07489237 8.49727374
9.35428010 11.32238361 11.32704608 14.43012056 19.77045669
30.21969229
8 Au 1.16519603 2.79801190 4.89073831 7.90291246 8.07057353
10.17354326 14.56131539 17.66223239
E(LUMO) : 0.27513325 au (symmetry 5)
- E(HOMO) : -0.57024277 au (symmetry 5)
------------------------------------------
gap : 0.84537602 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.654 0.333
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -105.962699087043
@ Nuclear repulsion: 44.545454545455
@ Electronic energy: -150.508153632498
@ Final gradient norm: 0.000000391534
Date and time (Linux) : Thu Jan 23 20:04:58 2020
Host name : nazare053.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 0.7047 -0.0177 -0.0005 0.0662 -0.0262 0.0000 -0.0545
2 N :s 0.0488 0.9926 -0.1026 0.1051 0.0291 0.0000 -0.4523
3 N :s 0.0181 -0.0786 0.0366 -0.4072 0.9793 0.0000 2.5766
4 N :s -0.0151 -0.3114 0.2232 1.1725 1.4043 0.0000 4.8641
5 N :s -0.0115 -0.2459 0.2855 2.8710 -1.3204 0.0000 -1.2417
6 N :pz -0.0811 -0.6753 1.0644 -0.2969 -0.1818 0.0000 0.4580
7 N :pz 0.0384 0.0601 -0.0806 -0.1658 -0.1428 -0.0000 -1.2084
8 N :pz 0.0219 0.3308 -0.3092 1.4604 2.4443 0.0000 10.2981
9 N :pz 0.0199 0.1589 -0.1411 0.7961 3.3948 0.0000 3.5290
10 N :dxx -0.0044 -0.0013 0.0077 -0.0250 0.0130 0.0913 0.0316
11 N :dyy -0.0044 -0.0013 0.0077 -0.0250 0.0130 -0.0913 0.0316
12 N :dzz 0.0101 0.0103 -0.0213 0.0163 0.0006 -0.0000 0.0089
13 N :dxx 0.0042 0.0004 -0.0044 -0.1102 0.0391 -0.4159 0.0263
14 N :dyy 0.0042 0.0004 -0.0044 -0.1102 0.0391 0.4159 0.0263
15 N :dzz -0.0525 -0.0058 0.0589 -0.5211 -0.0146 -0.0000 -0.6971
16 N :dxx -0.0015 0.0020 -0.0070 -0.4742 0.4877 0.3047 0.8938
17 N :dyy -0.0015 0.0020 -0.0070 -0.4742 0.4877 -0.3047 0.8938
18 N :dzz -0.0010 -0.0045 -0.0070 -1.0900 -0.5927 -0.0000 -2.8366
19 N :fxxz 0.0005 -0.0018 -0.0023 0.0115 -0.0010 -0.0032 -0.0098
20 N :fyyz 0.0005 -0.0018 -0.0023 0.0115 -0.0010 0.0032 -0.0098
21 N :fzzz 0.0005 -0.0024 0.0001 0.0376 0.0010 0.0000 0.0375
22 N :fxxz 0.0028 -0.0113 0.0057 -0.0425 -0.1107 -0.0067 -0.5807
23 N :fyyz 0.0028 -0.0113 0.0057 -0.0425 -0.1107 0.0067 -0.5807
24 N :fzzz 0.0049 -0.0099 0.0041 0.0304 -0.0048 0.0000 -0.2176
25 N :g500 -0.0007 -0.0000 0.0008 -0.0065 0.0072 0.0394 0.0149
26 N :g500 -0.0013 -0.0000 0.0017 -0.0130 0.0144 0.0000 0.0297
27 N :g500 0.0038 0.0014 -0.0052 0.0191 0.0029 0.0474 0.0340
28 N :g500 -0.0007 -0.0000 0.0008 -0.0065 0.0072 -0.0394 0.0149
29 N :g500 0.0038 0.0014 -0.0052 0.0191 0.0029 -0.0474 0.0340
30 N :g500 0.0043 0.0014 -0.0064 0.0140 -0.0078 -0.0000 -0.0019
Orbital 8 9 10 11 12 13
1 N :s 0.1440 -0.1942 0.0000 -0.0562 -0.3242 -0.0000
2 N :s 0.9682 -0.6905 0.0000 0.3697 -0.9148 -0.0000
3 N :s -1.0140 4.7314 0.0000 3.3677 2.1529 0.0000
4 N :s 5.9127 14.0861 -0.0000 -12.6842 -2.7440 -0.0000
5 N :s 3.3784 -0.3505 -0.0000 -2.7475 -1.6228 -0.0000
6 N :pz 0.4342 -0.4256 -0.0000 -0.4144 0.5418 -0.0000
7 N :pz -1.1099 -6.6726 0.0000 4.3713 -2.7579 0.0000
8 N :pz 6.4245 38.8739 -0.0000 -16.1216 10.6253 0.0000
9 N :pz 0.2347 2.5383 0.0000 1.1532 -0.6808 0.0000
10 N :dxx -0.0490 0.0324 0.1972 0.0772 0.1092 0.0489
11 N :dyy -0.0490 0.0324 -0.1972 0.0772 0.1092 -0.0489
12 N :dzz 0.0557 0.3285 -0.0000 -0.2497 0.1394 -0.0000
13 N :dxx -0.3127 -0.2422 -1.3354 0.6591 0.3023 -0.5152
14 N :dyy -0.3127 -0.2422 1.3354 0.6591 0.3023 0.5152
15 N :dzz -1.5793 -4.1991 0.0000 3.9791 -0.0340 0.0000
16 N :dxx -1.0358 0.7703 0.2686 1.2227 0.7721 0.0880
17 N :dyy -1.0358 0.7703 -0.2686 1.2227 0.7721 -0.0880
18 N :dzz -2.6624 -6.5234 0.0000 2.4827 0.3263 -0.0000
19 N :fxxz 0.0136 -0.0586 -0.0043 0.0214 -0.0868 0.0423
20 N :fyyz 0.0136 -0.0586 0.0043 0.0214 -0.0868 -0.0423
21 N :fzzz 0.1061 0.2076 -0.0000 -0.2159 -0.0575 -0.0000
22 N :fxxz -0.3486 -2.7363 0.0667 1.4261 -1.1125 -0.4981
23 N :fyyz -0.3486 -2.7363 -0.0667 1.4261 -1.1125 0.4981
24 N :fzzz -0.1466 -1.9316 0.0000 1.3700 -1.3933 -0.0000
25 N :g500 -0.0166 0.0139 0.1034 0.0406 0.0256 0.0164
26 N :g500 -0.0332 0.0279 0.0000 0.0812 0.0512 0.0000
27 N :g500 0.0625 0.2454 0.1253 -0.1966 0.0645 0.0642
28 N :g500 -0.0166 0.0139 -0.1034 0.0406 0.0256 -0.0164
29 N :g500 0.0625 0.2454 -0.1253 -0.1966 0.0645 -0.0642
30 N :g500 0.0444 0.1515 -0.0000 -0.1756 0.0598 -0.0000
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :px 0.8853 -0.2283 0.4885 -0.4560 -0.0000 0.0081 0.5803
2 N :px -0.0408 0.5662 0.9701 -1.7108 -0.0000 -0.4669 -2.3110
3 N :px -0.2499 -2.3940 -5.8460 4.8181 0.0000 -3.8864 7.2673
4 N :px -0.1790 0.9792 0.6829 -0.3348 -0.0000 0.3935 -0.6263
5 N :dxz -0.0413 0.0025 -0.1013 -0.0316 0.0000 -0.0734 -0.0345
6 N :dxz 0.0335 0.0472 0.3327 0.2289 -0.0000 0.7867 0.0392
7 N :dxz -0.0190 -0.0276 -1.2305 -1.5163 0.0000 -1.7554 -0.8346
8 N :fxxx -0.0013 0.0165 0.0334 -0.0255 0.0132 0.0400 -0.0648
9 N :fxyy -0.0013 0.0165 0.0334 -0.0255 -0.0395 0.0400 -0.0648
10 N :fxzz 0.0068 0.0071 0.0362 0.0037 -0.0000 0.0976 -0.0250
11 N :fxxx 0.0056 0.2621 0.5413 -0.6514 -0.1185 0.2710 -1.1767
12 N :fxyy 0.0056 0.2621 0.5413 -0.6514 0.3554 0.2710 -1.1767
13 N :fxzz 0.0058 0.2691 0.8350 -0.2635 -0.0000 1.5104 -0.5255
14 N :g500 -0.0067 -0.0038 -0.0379 -0.0183 -0.0022 -0.0603 -0.0064
15 N :g500 -0.0067 -0.0038 -0.0379 -0.0183 0.0066 -0.0603 -0.0064
16 N :g500 -0.0081 0.0003 -0.0609 -0.0714 0.0000 -0.1842 -0.0681
Orbital 8 9 10 11
1 N :px -0.1496 -2.3523 -0.0000 2.1814
2 N :px -1.9102 2.1075 -0.0000 0.8964
3 N :px -1.0462 5.6499 0.0000 -2.5724
4 N :px 0.1603 0.2751 0.0000 -0.4822
5 N :dxz -0.1352 0.5475 0.0000 0.0130
6 N :dxz -0.4547 -2.1425 -0.0000 -0.7660
7 N :dxz -1.2526 0.7180 -0.0000 0.7472
8 N :fxxx 0.0124 -0.0622 0.0492 -0.1614
9 N :fxyy 0.0124 -0.0622 -0.1476 -0.1614
10 N :fxzz 0.1079 -0.3331 -0.0000 0.0660
11 N :fxxx -0.0864 -0.5918 -0.0406 0.3728
12 N :fxyy -0.0864 -0.5918 0.1218 0.3728
13 N :fxzz 1.4786 -1.2369 0.0000 -0.4337
14 N :g500 -0.0798 0.1446 -0.1100 0.0591
15 N :g500 -0.0798 0.1446 0.3300 0.0591
16 N :g500 -0.2137 0.5940 -0.0000 0.3604
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :py 0.8853 -0.2283 0.4885 -0.4560 0.0000 0.0081 0.5803
2 N :py -0.0408 0.5662 0.9701 -1.7108 0.0000 -0.4669 -2.3110
3 N :py -0.2499 -2.3940 -5.8460 4.8181 -0.0000 -3.8864 7.2673
4 N :py -0.1790 0.9792 0.6829 -0.3348 0.0000 0.3935 -0.6263
5 N :dyz -0.0413 0.0025 -0.1013 -0.0316 -0.0000 -0.0734 -0.0345
6 N :dyz 0.0335 0.0472 0.3327 0.2289 0.0000 0.7867 0.0392
7 N :dyz -0.0190 -0.0276 -1.2305 -1.5163 -0.0000 -1.7554 -0.8346
8 N :fxxy -0.0013 0.0165 0.0334 -0.0255 -0.0395 0.0400 -0.0648
9 N :fyyy -0.0013 0.0165 0.0334 -0.0255 0.0132 0.0400 -0.0648
10 N :fyzz 0.0068 0.0071 0.0362 0.0037 0.0000 0.0976 -0.0250
11 N :fxxy 0.0056 0.2621 0.5413 -0.6514 0.3554 0.2710 -1.1767
12 N :fyyy 0.0056 0.2621 0.5413 -0.6514 -0.1185 0.2710 -1.1767
13 N :fyzz 0.0058 0.2691 0.8350 -0.2635 0.0000 1.5104 -0.5255
14 N :g500 -0.0067 -0.0038 -0.0379 -0.0183 0.0066 -0.0603 -0.0064
15 N :g500 -0.0067 -0.0038 -0.0379 -0.0183 -0.0022 -0.0603 -0.0064
16 N :g500 -0.0081 0.0003 -0.0609 -0.0714 -0.0000 -0.1842 -0.0681
Orbital 8 9 10 11
1 N :py -0.1496 -2.3523 -0.0000 2.1814
2 N :py -1.9102 2.1075 0.0000 0.8964
3 N :py -1.0462 5.6499 0.0000 -2.5724
4 N :py 0.1603 0.2751 0.0000 -0.4822
5 N :dyz -0.1352 0.5475 0.0000 0.0130
6 N :dyz -0.4547 -2.1425 -0.0000 -0.7660
7 N :dyz -1.2526 0.7180 0.0000 0.7472
8 N :fxxy 0.0124 -0.0622 -0.1476 -0.1614
9 N :fyyy 0.0124 -0.0622 0.0492 -0.1614
10 N :fyzz 0.1079 -0.3331 -0.0000 0.0660
11 N :fxxy -0.0864 -0.5918 0.1218 0.3728
12 N :fyyy -0.0864 -0.5918 -0.0406 0.3728
13 N :fyzz 1.4786 -1.2369 -0.0000 -0.4337
14 N :g500 -0.0798 0.1446 0.3300 0.0591
15 N :g500 -0.0798 0.1446 -0.1100 0.0591
16 N :g500 -0.2137 0.5940 0.0000 0.3604
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :dxy -0.1826 -0.3945 -0.0978 -0.0000 2.0203 0.0851 -1.5883
2 N :dxy 0.8318 2.6709 1.0304 0.0000 -9.2022 -1.4815 10.7475
3 N :dxy -0.6093 -0.5372 -0.1759 -0.0000 0.6870 0.1025 -0.5263
4 N :fxyz 0.0064 0.0086 -0.0845 0.0000 -0.1502 0.6461 0.0345
5 N :fxyz 0.0134 -0.1334 0.9962 0.0000 -0.1663 -0.7472 -0.0805
6 N :g500 -0.0787 -0.2067 -0.0328 0.1712 0.8930 0.0551 -1.2299
7 N :g500 -0.0787 -0.2067 -0.0328 -0.1712 0.8930 0.0551 -1.2299
8 N :g500 -0.0948 -0.2507 -0.1284 -0.0000 1.2545 0.6211 -1.1441
Orbital 8
1 N :dxy 1.7108
2 N :dxy -4.6908
3 N :dxy 0.2846
4 N :fxyz 0.3044
5 N :fxyz 0.2805
6 N :g500 0.6046
7 N :g500 0.6046
8 N :g500 -0.1282
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :s 0.7135 -0.0031 0.0334 -0.0578 -0.1066 0.0000 0.0642
2 N :s 0.0046 0.5366 0.3270 -0.3925 -0.1291 0.0000 0.0545
3 N :s 0.0037 -0.0152 1.4857 -7.5698 -8.9123 0.0000 10.0118
4 N :s -0.0042 -0.1633 16.8634 -56.6368 -83.6790 0.0000 47.8709
5 N :s -0.0162 -0.6452 50.6086 130.6862 -11.0299 -0.0000-126.0924
6 N :pz -0.0335 0.4016 0.1931 -0.0975 0.0985 -0.0000 -0.3580
7 N :pz 0.0275 0.0338 -1.9729 -4.9768 2.2478 0.0000 10.1952
8 N :pz -0.0057 -0.0123 -6.0916 39.0153 41.5943 -0.0000 -51.7563
9 N :pz 0.0101 0.1431 -10.2737 -20.6164 3.7640 0.0000 18.7636
10 N :dxx -0.0021 0.0014 -0.0020 0.0509 0.0404 -0.0320 -0.0785
11 N :dyy -0.0021 0.0014 -0.0020 0.0509 0.0404 0.0320 -0.0785
12 N :dzz 0.0019 0.0014 -0.0294 -0.0117 0.0622 -0.0000 0.0283
13 N :dxx 0.0004 0.0091 -0.2884 -0.9148 0.2060 -0.1907 1.7604
14 N :dyy 0.0004 0.0091 -0.2884 -0.9148 0.2060 0.1907 1.7604
15 N :dzz -0.0124 -0.0015 0.8171 -0.6861 -2.6311 0.0000 0.1631
16 N :dxx 0.0026 0.0384 -1.0772 -7.2867 -1.7741 -1.2746 10.7739
17 N :dyy 0.0026 0.0384 -1.0772 -7.2867 -1.7741 1.2746 10.7739
18 N :dzz 0.0030 0.0208 0.0503 -9.0262 -6.1312 0.0000 11.1309
19 N :fxxz -0.0004 0.0001 0.0365 0.0493 -0.0646 0.0329 -0.1156
20 N :fyyz -0.0004 0.0001 0.0365 0.0493 -0.0646 -0.0329 -0.1156
21 N :fzzz -0.0007 0.0004 -0.0042 -0.0206 -0.0007 0.0000 0.0401
22 N :fxxz 0.0037 0.0104 -0.1340 -2.8259 -1.4066 0.3676 4.6459
23 N :fyyz 0.0037 0.0104 -0.1340 -2.8259 -1.4066 -0.3676 4.6459
24 N :fzzz 0.0035 0.0105 -0.2012 -2.7101 -1.1468 0.0000 4.5700
25 N :g500 -0.0004 0.0000 0.0094 0.0458 0.0041 -0.0086 -0.0828
26 N :g500 -0.0007 0.0000 0.0189 0.0917 0.0082 -0.0000 -0.1655
27 N :g500 0.0005 0.0007 -0.0437 -0.0655 0.0730 -0.0482 0.1463
28 N :g500 -0.0004 0.0000 0.0094 0.0458 0.0041 0.0086 -0.0828
29 N :g500 0.0005 0.0007 -0.0437 -0.0655 0.0730 0.0482 0.1463
30 N :g500 0.0010 0.0004 -0.0495 -0.0850 0.0757 -0.0000 0.1809
Orbital 8 9 10 11 12
1 N :s 0.2077 -0.1297 -0.0000 0.1500 0.1790
2 N :s 1.2584 -0.7727 -0.0000 0.5737 0.1688
3 N :s 13.0931 -15.1567 -0.0000 -16.2323 19.7235
4 N :s 133.7913 -32.8677 -0.0000 101.9452 121.5371
5 N :s 19.4365 102.9423 0.0000 6.8666 44.3204
6 N :pz 0.3313 -0.3766 0.0000 -0.2089 0.6392
7 N :pz -5.0556 -17.5525 -0.0000 0.6021 -18.9184
8 N :pz -64.4466 73.7945 0.0000 -25.2597 -38.3835
9 N :pz -4.7204 -14.1787 -0.0000 -1.0028 -7.5759
10 N :dxx -0.0485 0.1415 -0.0283 -0.0554 -0.0535
11 N :dyy -0.0485 0.1415 0.0283 -0.0554 -0.0535
12 N :dzz -0.1516 -0.0825 -0.0000 -0.2320 -0.1612
13 N :dxx -0.5554 -2.8190 -0.6392 0.1892 -2.6033
14 N :dyy -0.5554 -2.8190 0.6392 0.1892 -2.6033
15 N :dzz 4.4751 0.1037 0.0000 -0.9625 8.4858
16 N :dxx 1.1866 -12.8707 -1.2339 -1.3073 -3.1923
17 N :dyy 1.1866 -12.8707 1.2339 -1.3073 -3.1923
18 N :dzz 6.9372 -13.6708 -0.0000 0.3231 1.6830
19 N :fxxz 0.1164 0.1872 0.1032 -0.1592 0.3345
20 N :fyyz 0.1164 0.1872 -0.1032 -0.1592 0.3345
21 N :fzzz -0.0092 -0.0746 -0.0000 -0.0146 -0.0554
22 N :fxxz 1.7570 -7.7679 1.0600 -2.7788 -0.5825
23 N :fyyz 1.7570 -7.7679 -1.0600 -2.7788 -0.5825
24 N :fzzz 1.4188 -7.5887 -0.0000 -0.3524 -1.4694
25 N :g500 0.0016 0.1382 -0.0072 -0.0412 0.0766
26 N :g500 0.0032 0.2764 0.0000 -0.0824 0.1532
27 N :g500 -0.1527 -0.2442 -0.1122 -0.0159 -0.3864
28 N :g500 0.0016 0.1382 0.0072 -0.0412 0.0766
29 N :g500 -0.1527 -0.2442 0.1122 -0.0159 -0.3864
30 N :g500 -0.1690 -0.3137 -0.0000 -0.1625 -0.4283
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :px 0.1721 -0.5307 -0.5888 -0.8894 -0.0000 0.5145 0.5643
2 N :px 0.5452 0.9257 -0.7071 -3.7107 0.0000 -4.6058 -7.7726
3 N :px 2.4917 5.7232 -25.4497 53.9683 -0.0000 -1.0193 59.5616
4 N :px 3.5990 3.8697 -3.8632 1.9446 0.0000 -2.2853 0.5329
5 N :dxz 0.0161 -0.0028 -0.0625 0.0484 -0.0000 0.0132 -0.1222
6 N :dxz -0.6976 -1.3855 3.7286 -5.1498 -0.0000 3.0287 -1.2499
7 N :dxz -1.2056 -2.7223 7.1924 -9.3578 -0.0000 2.5964 -8.2904
8 N :fxxx -0.0047 -0.0117 0.0607 -0.1524 0.0063 -0.0165 -0.1482
9 N :fxyy -0.0047 -0.0117 0.0607 -0.1524 -0.0188 -0.0165 -0.1482
10 N :fxzz 0.0429 0.0818 -0.1687 0.1367 0.0000 -0.2322 -0.1854
11 N :fxxx 0.0151 -0.0420 0.9240 -3.2854 -0.2897 -0.7309 -4.8369
12 N :fxyy 0.0151 -0.0420 0.9240 -3.2854 0.8691 -0.7309 -4.8369
13 N :fxzz 0.1641 0.2763 0.0649 -2.0801 0.0000 -1.9202 -3.4589
14 N :g500 0.0343 0.0571 -0.1265 0.0764 0.0384 -0.1599 -0.1944
15 N :g500 0.0343 0.0571 -0.1265 0.0764 -0.1151 -0.1599 -0.1944
16 N :g500 0.0171 0.0250 -0.0623 0.0436 0.0000 -0.0370 -0.1594
Orbital 8 9 10
1 N :px 1.4720 0.0000 -1.8697
2 N :px 13.9497 -0.0000 7.6703
3 N :px -16.6960 0.0000 16.2908
4 N :px 1.2412 -0.0000 1.3867
5 N :dxz 0.1841 -0.0000 0.2553
6 N :dxz -12.0546 0.0000 -11.3687
7 N :dxz -0.4771 0.0000 -3.1836
8 N :fxxx -0.0283 0.0202 -0.1246
9 N :fxyy -0.0283 -0.0606 -0.1246
10 N :fxzz 0.7975 -0.0000 0.5463
11 N :fxxx 2.6575 -0.2273 -0.7495
12 N :fxyy 2.6575 0.6820 -0.7495
13 N :fxzz 3.9663 -0.0000 0.8285
14 N :g500 0.6502 0.2387 0.9663
15 N :g500 0.6502 -0.7161 0.9663
16 N :g500 0.3338 -0.0000 0.2443
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :py 0.1721 -0.5307 -0.5888 -0.8894 0.0000 0.5145 0.5643
2 N :py 0.5452 0.9257 -0.7071 -3.7107 -0.0000 -4.6058 -7.7726
3 N :py 2.4917 5.7232 -25.4497 53.9683 -0.0000 -1.0193 59.5616
4 N :py 3.5990 3.8697 -3.8632 1.9446 -0.0000 -2.2853 0.5329
5 N :dyz 0.0161 -0.0028 -0.0625 0.0484 -0.0000 0.0132 -0.1222
6 N :dyz -0.6976 -1.3855 3.7286 -5.1498 0.0000 3.0287 -1.2499
7 N :dyz -1.2056 -2.7223 7.1924 -9.3578 0.0000 2.5964 -8.2904
8 N :fxxy -0.0047 -0.0117 0.0607 -0.1524 -0.0188 -0.0165 -0.1482
9 N :fyyy -0.0047 -0.0117 0.0607 -0.1524 0.0063 -0.0165 -0.1482
10 N :fyzz 0.0429 0.0818 -0.1687 0.1367 -0.0000 -0.2322 -0.1854
11 N :fxxy 0.0151 -0.0420 0.9240 -3.2854 0.8691 -0.7309 -4.8369
12 N :fyyy 0.0151 -0.0420 0.9240 -3.2854 -0.2897 -0.7309 -4.8369
13 N :fyzz 0.1641 0.2763 0.0649 -2.0801 -0.0000 -1.9202 -3.4589
14 N :g500 0.0343 0.0571 -0.1265 0.0764 -0.1151 -0.1599 -0.1944
15 N :g500 0.0343 0.0571 -0.1265 0.0764 0.0384 -0.1599 -0.1944
16 N :g500 0.0171 0.0250 -0.0623 0.0436 -0.0000 -0.0370 -0.1594
Orbital 8 9 10
1 N :py 1.4720 0.0000 -1.8697
2 N :py 13.9497 0.0000 7.6703
3 N :py -16.6960 0.0000 16.2908
4 N :py 1.2412 0.0000 1.3867
5 N :dyz 0.1841 0.0000 0.2553
6 N :dyz -12.0546 -0.0000 -11.3687
7 N :dyz -0.4771 0.0000 -3.1836
8 N :fxxy -0.0283 -0.0606 -0.1246
9 N :fyyy -0.0283 0.0202 -0.1246
10 N :fyzz 0.7975 -0.0000 0.5463
11 N :fxxy 2.6575 0.6820 -0.7495
12 N :fyyy 2.6575 -0.2273 -0.7495
13 N :fyzz 3.9663 -0.0000 0.8285
14 N :g500 0.6502 -0.7161 0.9663
15 N :g500 0.6502 0.2387 0.9663
16 N :g500 0.3338 0.0000 0.2443
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :dxy 0.0641 0.0565 0.1575 0.0276 0.0000 -0.0215 1.1501
2 N :dxy 0.3814 1.2783 2.8897 4.8097 0.0000 -1.2868 -16.5526
3 N :dxy 2.5491 2.4678 1.5621 1.2645 0.0000 0.7411 -0.8060
4 N :fxyz -0.0657 -0.2063 -0.2864 -0.6046 -0.0000 -0.6376 2.9854
5 N :fxyz -0.7353 -2.1200 -2.3597 -2.0362 -0.0000 -1.1542 2.8920
6 N :g500 0.0172 0.0144 0.0668 -0.2602 -0.2684 0.4110 1.2411
7 N :g500 0.0172 0.0144 0.0668 -0.2602 0.2684 0.4110 1.2411
8 N :g500 0.0964 0.2244 0.2892 0.7067 0.0000 0.6776 0.0126
Orbital 8
1 N :dxy -4.9809
2 N :dxy 25.6757
3 N :dxy -0.3263
4 N :fxyz -0.0381
5 N :fxyz -2.0242
6 N :g500 -2.4316
7 N :g500 -2.4316
8 N :g500 -2.1751
Total CPU time used in SIRIUS : 0.71 seconds
Total wall time used in SIRIUS : 0.35 seconds
Date and time (Linux) : Thu Jan 23 20:04:58 2020
Host name : nazare053.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 *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 167
Number of t2 amplitudes : 59442
Total number of amplitudes in ccsd : 59609
Iter. 1: Coupled cluster MP2 energy : -106.3855256142809367
Iter. 1: Coupled cluster CC2 energy : -106.3855140412526481
Iter. 2: Coupled cluster CC2 energy : -106.3866636278124389
Iter. 3: Coupled cluster CC2 energy : -106.3867368098299693
Iter. 4: Coupled cluster CC2 energy : -106.3867116878667218
Iter. 5: Coupled cluster CC2 energy : -106.3867109727943614
Iter. 6: Coupled cluster CC2 energy : -106.3867122775382654
Iter. 7: Coupled cluster CC2 energy : -106.3867122887504877
Iter. 8: Coupled cluster CC2 energy : -106.3867122593645576
Iter. 9: Coupled cluster CC2 energy : -106.3867122619305547
CC2 energy converged to within 0.10D-07 is -106.386712261931
Final 2-norm of the CC vector function: 2.56066558D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -105.9626990870
Total MP2 energy: -106.3855256143
Total CC2 energy: -106.3867122619
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 59609
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.140
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no. 56
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5880363862 16.0012840350
2 0.6103608635 16.6087639645
3 0.7113136836 19.3558299394
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -105.798675875704873
@@ 1 2 -105.776351398392450
@@ 1 3 -105.675398578287357
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0013 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9118 %
Double Excitation Contribution : 3.0882 %
||T1||/||T2|| : 5.6019
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 140 | | 0.959946 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 140 55 | 9785 | -0.061480 |
| 5 5 5 5 | 1 1 2 2 | 140 140 | 9870 | 0.061312 |
| 6 5 2 1 | 2 1 1 3 | 86 57 | 32881 | -0.041212 |
| 7 5 3 1 | 2 1 1 3 | 102 57 | 34377 | -0.041212 |
| 1 5 5 1 | 1 1 2 3 | 144 57 | 39522 | -0.039179 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.196888
Printed all double excitations greater than 0.035146
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6088 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1313 %
Double Excitation Contribution : 3.8687 %
||T1||/||T2|| : 4.9848
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.956666 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.072293 |
| 5 1 5 1 | 1 1 2 3 | 140 55 | 9785 | 0.062246 |
| 1 6 5 2 | 1 2 2 1 | 144 86 | 39551 | -0.040159 |
| 1 7 5 3 | 1 2 2 1 | 144 102 | 39567 | -0.040159 |
| 1 1 5 5 | 1 1 2 2 | 144 144 | 39609 | -0.041331 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.196093
Printed all double excitations greater than 0.039338
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.3558 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5717 %
Double Excitation Contribution : 4.4283 %
||T1||/||T2|| : 4.6457
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.947109 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.088430 |
| 5 1 5 1 | 1 2 2 3 | 140 56 | 9786 | 0.060298 |
| 1 5 5 1 | 2 1 2 3 | 145 57 | 39666 | 0.043479 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9541
Printed all single excitations greater than 0.195522
Printed all double excitations greater than 0.042087
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 119051
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.140
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no. 56
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5232483332 14.2383114327
2 0.5941543251 16.1677616196
3 0.6988325650 19.0162014248
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -105.863463928701833
@@ 1 2 -105.792557936856511
@@ 1 3 -105.687879696924242
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2383 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3820 %
Double Excitation Contribution (+/-): 0.2036 % / 0.4144 %
||T1||/||T2|| : 12.6813
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | -0.641509 |
| 5 5 | 1 2 | 140 | | 0.734255 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 140 55 | (+) 9785 | -0.017566 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.199381
Printed all double excitations greater than 0.015722
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1678 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6419 %
Double Excitation Contribution (+/-): 0.3856 % / 0.9725 %
||T1||/||T2|| : 8.5223
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.733271 |
| 1 1 | 2 3 | 56 | | -0.228136 |
| 5 5 | 1 2 | 140 | | 0.621050 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 140 55 | (-) 9785 | 0.041190 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.198637
Printed all double excitations greater than 0.023308
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.0162 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6401 %
Double Excitation Contribution (+/-): 0.3697 % / 0.9902 %
||T1||/||T2|| : 8.5167
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.951045 |
| 5 5 | 1 2 | 140 | | 0.202973 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.034296 |
| 5 1 5 1 | 1 2 2 3 | 140 56 | (-) 9786 | 0.032127 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.198635
Printed all double excitations greater than 0.023323
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54244
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 97
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 46
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5879614643 15.9992453056
2 0.6136376174 16.6979289736
3 0.9566485595 26.0317315074
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -105.798750797635151
@@ 2 2 -105.773074644498664
@@ 2 3 -105.430063702397447
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.9992 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9245 %
Double Excitation Contribution : 4.0755 %
||T1||/||T2|| : 4.8515
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.925791 |
| 6 5 | 1 2 | 97 | | 0.304650 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.085371 |
| 6 1 5 1 | 14 19 2 2 | 110 46 | 5150 | 0.054005 |
| 2 1 5 5 | 3 6 2 2 | 102 149 | 43518 | -0.042621 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.195882
Printed all double excitations greater than 0.040375
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6979 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8580 %
Double Excitation Contribution : 3.1420 %
||T1||/||T2|| : 5.5522
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | -0.285775 |
| 6 5 | 1 2 | 97 | | 0.925607 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 14 6 3 2 | 44 145 | 16172 | 0.051613 |
| 2 5 1 5 | 15 6 3 2 | 45 145 | 16173 | -0.037235 |
| 1 5 2 5 | 26 5 1 2 | 71 144 | 16087 | -0.049535 |
| 5 5 2 1 | 6 21 1 2 | 54 49 | 32070 | -0.041829 |
| 5 5 2 1 | 22 21 1 2 | 70 49 | 32086 | -0.040505 |
| 2 5 5 1 | 13 21 2 2 | 112 49 | 32128 | -0.041421 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.196833
Printed all double excitations greater than 0.035451
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.0317 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8183 %
Double Excitation Contribution : 3.1817 %
||T1||/||T2|| : 5.5163
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | -0.486261 |
| 6 5 | 2 2 | 98 | | 0.828774 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 14 6 3 2 | 44 145 | 16172 | 0.048249 |
| 1 5 2 5 | 26 5 1 2 | 71 144 | 16087 | -0.044116 |
| 2 5 5 1 | 11 22 2 2 | 110 50 | 32240 | -0.045311 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.196793
Printed all double excitations greater than 0.035675
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108376
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 97
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 46
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5423400027 14.7578221869
2 0.5911568362 16.0861957975
3 0.8905532616 24.2331869619
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -105.844372259195438
@@ 2 2 -105.795555425755012
@@ 2 3 -105.496159000290035
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7578 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2927 %
Double Excitation Contribution (+/-): 0.1718 % / 0.5356 %
||T1||/||T2|| : 11.8481
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.455048 |
| 6 5 | 1 2 | 97 | | 0.838653 |
| 6 5 | 2 2 | 98 | | -0.270378 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 26 5 1 2 | 71 144 | (-) 16087 | 0.018213 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.199291
Printed all double excitations greater than 0.016821
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0862 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7491 %
Double Excitation Contribution (+/-): 0.3389 % / 0.9120 %
||T1||/||T2|| : 8.8849
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.870936 |
| 6 5 | 1 2 | 97 | | -0.429702 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | 0.028382 |
| 6 1 5 1 | 14 19 2 2 | 110 46 | (-) 5150 | -0.025397 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.198745
Printed all double excitations greater than 0.022369
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.2332 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1397 %
Double Excitation Contribution (+/-): 0.2159 % / 0.6444 %
||T1||/||T2|| : 10.7350
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 97 | | 0.314486 |
| 6 5 | 2 2 | 98 | | 0.914350 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 26 5 1 2 | 71 144 | (-) 16087 | 0.027320 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.199138
Printed all double excitations greater than 0.018550
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54244
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 97
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 54
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5879614643 15.9992453049
2 0.6136376176 16.6979289770
3 0.9566485597 26.0317315109
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -105.798750797660972
@@ 3 2 -105.773074644372869
@@ 3 3 -105.430063702266750
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.9992 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9245 %
Double Excitation Contribution : 4.0755 %
||T1||/||T2|| : 4.8515
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.925791 |
| 7 5 | 1 2 | 97 | | 0.304650 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.085371 |
| 7 1 5 1 | 14 19 2 2 | 110 46 | 5150 | 0.054005 |
| 3 1 5 5 | 3 6 2 2 | 102 149 | 43518 | -0.042621 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.195882
Printed all double excitations greater than 0.040375
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6979 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8580 %
Double Excitation Contribution : 3.1420 %
||T1||/||T2|| : 5.5522
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | -0.285775 |
| 7 5 | 1 2 | 97 | | 0.925607 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 14 6 3 2 | 44 145 | 16172 | 0.051613 |
| 3 5 1 5 | 15 6 3 2 | 45 145 | 16173 | -0.037235 |
| 1 5 3 5 | 18 5 1 2 | 71 144 | 16087 | -0.049535 |
| 8 5 2 1 | 6 21 1 2 | 54 49 | 32070 | -0.040505 |
| 5 5 3 1 | 14 21 1 2 | 70 49 | 32086 | -0.041829 |
| 3 5 5 1 | 13 21 2 2 | 112 49 | 32128 | -0.041421 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.196833
Printed all double excitations greater than 0.035451
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.0317 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8183 %
Double Excitation Contribution : 3.1817 %
||T1||/||T2|| : 5.5163
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 54 | | -0.486261 |
| 7 5 | 2 2 | 98 | | 0.828774 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 14 6 3 2 | 44 145 | 16172 | 0.048249 |
| 1 5 3 5 | 18 5 1 2 | 71 144 | 16087 | -0.044116 |
| 7 5 1 1 | 12 23 1 2 | 12 51 | 32256 | -0.045311 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.196793
Printed all double excitations greater than 0.035675
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108376
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 97
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 54
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5423400027 14.7578221866
2 0.5911568362 16.0861957992
3 0.8905532616 24.2331869608
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -105.844372259204732
@@ 3 2 -105.795555425694459
@@ 3 3 -105.496159000331247
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7578 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2927 %
Double Excitation Contribution (+/-): 0.1718 % / 0.5356 %
||T1||/||T2|| : 11.8481
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.455048 |
| 7 5 | 1 2 | 97 | | 0.838653 |
| 7 5 | 2 2 | 98 | | -0.270378 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 18 5 1 2 | 71 144 | (-) 16087 | 0.018213 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.199291
Printed all double excitations greater than 0.016821
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0862 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7491 %
Double Excitation Contribution (+/-): 0.3389 % / 0.9120 %
||T1||/||T2|| : 8.8849
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.870936 |
| 7 5 | 1 2 | 97 | | -0.429702 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | 0.028382 |
| 7 1 5 1 | 14 19 2 2 | 110 46 | (-) 5150 | -0.025397 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.198745
Printed all double excitations greater than 0.022369
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.2332 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1397 %
Double Excitation Contribution (+/-): 0.2159 % / 0.6444 %
||T1||/||T2|| : 10.7350
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 97 | | 0.314486 |
| 7 5 | 2 2 | 98 | | 0.914350 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 18 5 1 2 | 71 144 | (-) 16087 | 0.027320 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.199138
Printed all double excitations greater than 0.018550
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 49540
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 40
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 17
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9684781412 26.3536308001
2 0.9742646061 26.5110885190
3 0.9894767308 26.9250314876
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -105.418234120696241
@@ 4 2 -105.412447655820998
@@ 4 3 -105.397235531169599
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.3536 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3820 %
Double Excitation Contribution : 3.6180 %
||T1||/||T2|| : 5.1613
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.665063 |
| 3 2 | 1 1 | 25 | | 0.665063 |
| 4 1 | 1 3 | 17 | | -0.261444 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | -0.047929 |
| 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | -0.038243 |
| 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | -0.038243 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | -0.047929 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.196349
Printed all double excitations greater than 0.038042
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.5111 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3595 %
Double Excitation Contribution : 3.6405 %
||T1||/||T2|| : 5.1448
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | -0.690114 |
| 3 2 | 1 1 | 25 | | 0.690114 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | -0.049421 |
| 4 1 1 1 | 2 6 3 3 | 18 60 | 16692 | 0.039423 |
| 4 2 1 2 | 3 15 1 1 | 3 96 | 19197 | -0.039423 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | 0.049421 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.196326
Printed all double excitations greater than 0.038160
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.9250 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4271 %
Double Excitation Contribution : 3.5729 %
||T1||/||T2|| : 5.1951
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 17 | | 0.942115 |
+-----------------------------------------------------------------------------+
| 8 1 5 1 | 5 12 2 2 | 67 39 | 15271 | -0.058955 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9440
Printed all single excitations greater than 0.196395
Printed all double excitations greater than 0.037804
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 99010
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 40
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 17
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9568234131 26.0364895143
2 0.9752211821 26.5371182771
3 0.9830537795 26.7502540930
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -105.429888848853551
@@ 4 2 -105.411491079781740
@@ 4 3 -105.403658482430799
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.0365 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8463 %
Double Excitation Contribution (+/-): 0.3685 % / 0.7851 %
||T1||/||T2|| : 9.2563
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.608976 |
| 3 2 | 1 1 | 25 | | 0.608976 |
| 4 1 | 1 3 | 17 | | -0.478251 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 2 | 32 16 | (-) 1712 | 0.004418 |
| 3 2 1 1 | 1 2 2 3 | 16 32 | (-) 3488 | -0.004418 |
| 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1728 | -0.005553 |
| 4 2 2 1 | 7 1 1 2 | 52 16 | (-) 1732 | 0.006267 |
| 1 2 3 1 | 20 1 1 2 | 73 16 | (-) 1753 | 0.005807 |
| 1 2 3 1 | 21 1 1 2 | 74 16 | (-) 1754 | -0.006479 |
| 1 2 3 1 | 20 1 1 3 | 73 31 | (+) 3433 | -0.004419 |
| 7 2 5 1 | 1 1 2 2 | 97 16 | (-) 1777 | -0.005846 |
| 7 2 5 1 | 2 1 2 2 | 98 16 | (+) 1778 | -0.005616 |
| 7 2 5 1 | 2 1 2 2 | 98 16 | (-) 1778 | 0.008448 |
| 3 1 1 2 | 1 1 2 1 | 16 46 | (-) 5056 | -0.005807 |
| 3 1 1 2 | 1 1 3 1 | 31 46 | (+) 5071 | -0.004419 |
| 3 1 1 2 | 1 2 2 1 | 16 47 | (-) 5168 | 0.006479 |
| 3 1 1 2 | 1 11 2 1 | 16 56 | (-) 6176 | -0.005553 |
| 3 1 1 2 | 1 15 2 1 | 16 60 | (-) 6624 | 0.006267 |
| 4 1 2 2 | 1 11 1 1 | 46 56 | (+) 6206 | 0.004946 |
| 7 1 5 2 | 1 1 2 1 | 97 46 | (+) 5137 | 0.005833 |
| 7 1 5 2 | 2 1 2 1 | 98 46 | (+) 5138 | -0.008977 |
| 7 1 5 2 | 3 1 2 1 | 99 46 | (+) 5139 | -0.004617 |
| 7 1 5 2 | 1 9 2 1 | 97 54 | (+) 6033 | -0.004534 |
| 7 1 5 2 | 1 9 2 1 | 97 54 | (-) 6033 | 0.005727 |
| 7 1 5 2 | 1 10 2 1 | 97 55 | (+) 6145 | 0.004547 |
| 3 6 1 5 | 1 1 2 2 | 16 97 | (-) 10768 | 0.005846 |
| 3 6 1 5 | 1 2 2 2 | 16 98 | (+) 10880 | -0.005616 |
| 3 6 1 5 | 1 2 2 2 | 16 98 | (-) 10880 | -0.008448 |
| 4 6 2 5 | 1 1 1 2 | 46 97 | (+) 10798 | -0.004534 |
| 4 6 2 5 | 1 1 1 2 | 46 97 | (-) 10798 | -0.005727 |
| 4 6 2 5 | 2 1 1 2 | 47 97 | (+) 10799 | 0.004547 |
| 1 6 3 5 | 20 1 1 2 | 73 97 | (+) 10825 | 0.005833 |
| 1 6 3 5 | 20 2 1 2 | 73 98 | (+) 10937 | -0.008977 |
| 1 6 3 5 | 20 3 1 2 | 73 99 | (+) 11049 | -0.004617 |
| 4 1 1 1 | 1 13 1 2 | 1 40 | (-) 15275 | 0.006094 |
| 4 1 1 1 | 8 13 3 2 | 24 40 | (-) 15298 | -0.006385 |
| 4 1 1 1 | 4 14 2 2 | 12 41 | (-) 15356 | 0.008117 |
| 4 1 1 1 | 5 14 2 2 | 13 41 | (-) 15357 | -0.006266 |
| 4 1 1 1 | 8 14 2 2 | 16 41 | (-) 15360 | -0.005911 |
| 4 1 1 1 | 3 5 1 3 | 3 59 | (+) 16607 | -0.016164 |
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.020959 |
| 4 1 1 1 | 4 5 1 3 | 4 59 | (+) 16608 | -0.008621 |
| 4 1 1 1 | 4 5 1 3 | 4 59 | (-) 16608 | 0.007583 |
| 4 1 1 1 | 6 5 1 3 | 6 59 | (+) 16610 | 0.009840 |
| 4 1 1 1 | 6 5 1 3 | 6 59 | (-) 16610 | -0.010801 |
| 4 1 1 1 | 7 5 1 3 | 7 59 | (+) 16611 | 0.007521 |
| 4 1 1 1 | 7 5 1 3 | 7 59 | (-) 16611 | -0.008203 |
| 4 1 1 1 | 8 5 1 3 | 8 59 | (+) 16612 | -0.006502 |
| 4 1 1 1 | 8 5 1 3 | 8 59 | (-) 16612 | 0.007109 |
| 4 1 1 1 | 2 6 3 3 | 18 60 | (+) 16692 | 0.014097 |
| 4 1 1 1 | 2 6 3 3 | 18 60 | (-) 16692 | -0.017026 |
| 4 1 1 1 | 3 6 3 3 | 19 60 | (+) 16693 | -0.007385 |
| 4 1 1 1 | 3 6 3 3 | 19 60 | (-) 16693 | 0.009369 |
| 4 1 1 1 | 4 6 3 3 | 20 60 | (+) 16694 | 0.009308 |
| 4 1 1 1 | 4 6 3 3 | 20 60 | (-) 16694 | -0.011299 |
| 4 1 1 1 | 6 6 3 3 | 22 60 | (+) 16696 | -0.004872 |
| 4 1 1 1 | 6 6 3 3 | 22 60 | (-) 16696 | 0.005258 |
| 4 1 1 1 | 7 6 3 3 | 23 60 | (+) 16697 | 0.004406 |
| 4 1 1 1 | 7 6 3 3 | 23 60 | (-) 16697 | -0.006011 |
| 3 1 2 1 | 2 13 1 2 | 26 40 | (-) 15300 | -0.005225 |
| 3 1 2 1 | 15 13 1 2 | 39 40 | (-) 15313 | -0.006385 |
| 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | 0.014361 |
| 3 1 2 1 | 7 5 1 3 | 31 59 | (-) 16635 | -0.011166 |
| 3 1 2 1 | 8 5 1 3 | 32 59 | (-) 16636 | 0.007543 |
| 3 1 2 1 | 11 5 1 3 | 35 59 | (-) 16639 | -0.004417 |
| 2 1 3 1 | 4 12 1 2 | 43 39 | (-) 15247 | -0.004634 |
| 2 1 3 1 | 2 13 1 2 | 41 40 | (-) 15315 | -0.005225 |
| 2 1 3 1 | 8 4 1 3 | 47 58 | (+) 16581 | 0.004823 |
| 2 1 3 1 | 8 4 1 3 | 47 58 | (-) 16581 | -0.005133 |
| 2 1 3 1 | 10 4 1 3 | 49 58 | (+) 16583 | -0.006279 |
| 2 1 3 1 | 10 4 1 3 | 49 58 | (-) 16583 | 0.005308 |
| 2 1 3 1 | 11 4 1 3 | 50 58 | (-) 16584 | -0.005015 |
| 2 1 3 1 | 6 5 1 3 | 45 59 | (-) 16649 | 0.013014 |
| 2 1 3 1 | 7 5 1 3 | 46 59 | (+) 16650 | 0.009485 |
| 2 1 3 1 | 7 5 1 3 | 46 59 | (-) 16650 | -0.009779 |
| 2 1 3 1 | 8 5 1 3 | 47 59 | (+) 16651 | -0.007479 |
| 2 1 3 1 | 8 5 1 3 | 47 59 | (-) 16651 | 0.007647 |
| 2 1 3 1 | 11 5 1 3 | 50 59 | (+) 16654 | 0.005393 |
| 2 1 3 1 | 11 5 1 3 | 50 59 | (-) 16654 | -0.004665 |
| 8 1 5 1 | 5 12 2 2 | 67 39 | (-) 15271 | -0.012289 |
| 4 2 1 2 | 7 14 2 1 | 15 95 | (-) 19139 | 0.013014 |
| 4 2 1 2 | 8 14 2 1 | 16 95 | (-) 19140 | -0.009779 |
| 4 2 1 2 | 1 14 3 1 | 17 95 | (-) 19141 | 0.007647 |
| 4 2 1 2 | 4 14 3 1 | 20 95 | (-) 19144 | -0.004665 |
| 4 2 1 2 | 3 15 1 1 | 3 96 | (+) 19197 | 0.014097 |
| 4 2 1 2 | 3 15 1 1 | 3 96 | (-) 19197 | -0.017026 |
| 4 2 1 2 | 4 15 1 1 | 4 96 | (+) 19198 | -0.007385 |
| 4 2 1 2 | 4 15 1 1 | 4 96 | (-) 19198 | 0.009369 |
| 4 2 1 2 | 5 15 1 1 | 5 96 | (+) 19199 | 0.009308 |
| 4 2 1 2 | 5 15 1 1 | 5 96 | (-) 19199 | -0.011299 |
| 4 2 1 2 | 7 15 1 1 | 7 96 | (+) 19201 | -0.004872 |
| 4 2 1 2 | 7 15 1 1 | 7 96 | (-) 19201 | 0.005258 |
| 4 2 1 2 | 8 15 1 1 | 8 96 | (+) 19202 | 0.004406 |
| 4 2 1 2 | 8 15 1 1 | 8 96 | (-) 19202 | -0.006011 |
| 3 2 2 2 | 8 13 1 1 | 32 94 | (+) 19086 | 0.004823 |
| 3 2 2 2 | 8 13 1 1 | 32 94 | (-) 19086 | -0.005133 |
| 3 2 2 2 | 10 13 1 1 | 34 94 | (+) 19088 | -0.006279 |
| 3 2 2 2 | 10 13 1 1 | 34 94 | (-) 19088 | 0.005308 |
| 3 2 2 2 | 11 13 1 1 | 35 94 | (-) 19089 | -0.005015 |
| 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | 0.014361 |
| 3 2 2 2 | 7 14 1 1 | 31 95 | (-) 19155 | -0.011166 |
| 3 2 2 2 | 8 14 1 1 | 32 95 | (-) 19156 | 0.007543 |
| 3 2 2 2 | 11 14 1 1 | 35 95 | (-) 19159 | -0.004417 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | (+) 19112 | -0.016164 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | 0.020959 |
| 8 2 5 2 | 5 13 1 1 | 59 94 | (+) 19113 | -0.008621 |
| 8 2 5 2 | 5 13 1 1 | 59 94 | (-) 19113 | 0.007583 |
| 8 2 5 2 | 7 13 1 1 | 61 94 | (+) 19115 | 0.009840 |
| 8 2 5 2 | 7 13 1 1 | 61 94 | (-) 19115 | -0.010801 |
| 8 2 5 2 | 8 13 1 1 | 62 94 | (+) 19116 | 0.007521 |
| 8 2 5 2 | 8 13 1 1 | 62 94 | (-) 19116 | -0.008203 |
| 8 2 5 2 | 1 13 2 1 | 63 94 | (+) 19117 | -0.006502 |
| 8 2 5 2 | 1 13 2 1 | 63 94 | (-) 19117 | 0.007109 |
| 4 3 1 3 | 2 11 2 1 | 10 107 | (+) 19974 | -0.005393 |
| 2 3 3 3 | 3 1 1 1 | 42 97 | (+) 19306 | -0.009485 |
| 8 3 5 3 | 7 3 2 1 | 69 99 | (+) 19473 | 0.007479 |
| 3 6 5 1 | 1 1 2 3 | 100 33 | (-) 27982 | 0.005715 |
| 3 6 5 1 | 1 2 2 3 | 100 34 | (-) 28096 | -0.006362 |
| 7 2 1 5 | 1 1 3 2 | 33 100 | (-) 35553 | -0.005715 |
| 7 2 1 5 | 2 1 3 2 | 34 100 | (-) 35554 | 0.006362 |
| 8 1 1 5 | 5 10 3 2 | 21 153 | (-) 48195 | 0.006198 |
| 8 1 1 5 | 6 10 3 2 | 22 153 | (-) 48196 | -0.009457 |
| 8 1 1 5 | 7 10 3 2 | 23 153 | (-) 48197 | -0.004939 |
| 8 1 1 5 | 8 11 1 2 | 8 154 | (-) 48254 | -0.008983 |
| 8 1 1 5 | 4 11 2 2 | 12 154 | (-) 48258 | 0.004910 |
| 7 1 2 5 | 13 10 1 2 | 37 153 | (-) 48211 | 0.006198 |
| 7 1 2 5 | 14 10 1 2 | 38 153 | (-) 48212 | -0.009457 |
| 7 1 2 5 | 15 10 1 2 | 39 153 | (-) 48213 | -0.004939 |
| 4 1 5 5 | 1 9 2 2 | 65 152 | (-) 48167 | 0.005815 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.198843
Printed all double excitations greater than 0.004296
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.5371 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6513 %
Double Excitation Contribution (+/-): 0.4275 % / 0.9212 %
||T1||/||T2|| : 8.5526
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.698360 |
| 3 2 | 1 1 | 25 | | -0.698360 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | -0.025030 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | 0.025030 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.198647
Printed all double excitations greater than 0.023227
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.7503 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8783 %
Double Excitation Contribution (+/-): 0.2916 % / 0.8301 %
||T1||/||T2|| : 9.3891
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.335061 |
| 3 2 | 1 1 | 25 | | 0.335061 |
| 4 1 | 1 3 | 17 | | 0.867402 |
+-----------------------------------------------------------------------------+
| 8 1 5 1 | 5 12 2 2 | 67 39 | (-) 15271 | 0.023061 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.198875
Printed all double excitations greater than 0.021182
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 59136
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.144
Start vector guessed from diagonal
... selected element no. 57
Start vector guessed from diagonal
... selected element no.145
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5573800908 15.1670838027
2 0.6059209148 16.4879468135
3 0.6797672888 18.4974088682
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -105.829332171096340
@@ 5 2 -105.780791347129281
@@ 5 3 -105.706944973157547
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.1671 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7031 %
Double Excitation Contribution : 3.2969 %
||T1||/||T2|| : 5.4159
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 144 | | 0.938787 |
| 5 1 | 1 3 | 57 | | -0.267802 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | 0.045173 |
| 5 5 1 5 | 23 3 2 2 | 51 142 | 24021 | 0.055521 |
| 1 5 5 5 | 20 2 1 2 | 136 141 | 23936 | -0.091825 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.196675
Printed all double excitations greater than 0.036315
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4879 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6399 %
Double Excitation Contribution : 4.3601 %
||T1||/||T2|| : 4.6835
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 144 | | 0.245257 |
| 1 5 | 2 2 | 145 | | -0.355356 |
| 5 1 | 1 3 | 57 | | 0.870570 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | -0.067523 |
| 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.086478 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.195591
Printed all double excitations greater than 0.041762
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.4974 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4720 %
Double Excitation Contribution : 3.5280 %
||T1||/||T2|| : 5.2292
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 2 2 | 145 | | 0.913554 |
| 5 1 | 1 3 | 57 | | 0.321600 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 25 3 1 1 | 141 84 | 14251 | -0.040447 |
| 6 3 2 3 | 9 4 1 1 | 93 100 | 16923 | -0.040447 |
| 5 5 1 5 | 20 4 2 2 | 48 143 | 24188 | 0.075078 |
| 1 5 5 5 | 21 2 1 2 | 137 141 | 23937 | -0.042667 |
| 1 5 5 5 | 17 3 1 2 | 133 142 | 24103 | -0.055824 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.196440
Printed all double excitations greater than 0.037566
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 118102
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.144
Start vector guessed from diagonal
... selected element no. 57
Start vector guessed from diagonal
... selected element no.145
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5138083549 13.9814365560
2 0.6013144480 16.3625984750
3 0.6699339096 18.2298290100
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -105.872903907012301
@@ 5 2 -105.785397813951036
@@ 5 3 -105.716778352308211
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9814 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4086 %
Double Excitation Contribution (+/-): 0.1583 % / 0.4331 %
||T1||/||T2|| : 12.9648
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 144 | | 0.892476 |
| 5 1 | 1 3 | 57 | | -0.408807 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 2 2 3 | 33 56 | (-) 9383 | -0.003469 |
| 5 1 1 1 | 6 2 2 3 | 34 56 | (+) 9384 | -0.003497 |
| 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | -0.004395 |
| 5 1 1 1 | 2 2 3 3 | 58 56 | (-) 9408 | -0.003384 |
| 5 1 1 1 | 4 2 3 3 | 60 56 | (-) 9410 | 0.005402 |
| 5 1 1 1 | 5 2 3 3 | 61 56 | (-) 9411 | 0.006679 |
| 5 1 1 1 | 6 2 3 3 | 62 56 | (-) 9412 | -0.003802 |
| 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | -0.007153 |
| 5 1 1 1 | 26 3 2 3 | 54 57 | (-) 9574 | -0.005970 |
| 5 1 1 1 | 23 4 2 3 | 51 58 | (-) 9741 | 0.003365 |
| 5 1 1 1 | 17 6 2 3 | 45 60 | (-) 10075 | -0.007857 |
| 5 1 1 1 | 11 8 2 3 | 39 62 | (-) 10409 | -0.006818 |
| 5 1 1 1 | 3 11 1 3 | 3 65 | (+) 10883 | 0.003147 |
| 5 1 1 1 | 2 11 2 3 | 30 65 | (-) 10910 | 0.003419 |
| 5 1 1 1 | 27 12 1 3 | 27 66 | (-) 11077 | 0.003144 |
| 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | 0.004574 |
| 6 1 2 1 | 2 2 1 3 | 86 56 | (-) 9436 | -0.004089 |
| 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | -0.007153 |
| 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | 0.004574 |
| 7 1 3 1 | 1 2 1 3 | 101 56 | (-) 9451 | -0.004089 |
| 1 1 5 1 | 25 1 1 2 | 141 28 | (-) 4731 | 0.004898 |
| 1 1 5 1 | 26 2 1 3 | 142 56 | (-) 9492 | 0.006568 |
| 1 1 5 1 | 27 2 1 3 | 143 56 | (-) 9493 | -0.006143 |
| 1 1 5 1 | 1 2 2 3 | 144 56 | (+) 9494 | -0.003358 |
| 1 1 5 1 | 1 2 2 3 | 144 56 | (-) 9494 | 0.007379 |
| 1 1 5 1 | 3 2 2 3 | 146 56 | (-) 9496 | -0.005414 |
| 1 1 5 1 | 5 2 2 3 | 148 56 | (-) 9498 | -0.003979 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.003231 |
| 7 2 3 2 | 16 2 1 1 | 116 83 | (-) 14056 | 0.003323 |
| 7 2 3 2 | 13 3 1 1 | 113 84 | (+) 14223 | -0.003110 |
| 7 2 3 2 | 13 3 1 1 | 113 84 | (-) 14223 | -0.006125 |
| 7 2 3 2 | 10 4 1 1 | 110 85 | (-) 14390 | -0.003919 |
| 1 2 5 2 | 27 2 1 1 | 143 83 | (+) 14083 | 0.005416 |
| 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | 0.008861 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | -0.010315 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.015099 |
| 1 2 5 2 | 21 4 1 1 | 137 85 | (+) 14417 | -0.006869 |
| 1 2 5 2 | 21 4 1 1 | 137 85 | (-) 14417 | -0.008575 |
| 1 2 5 2 | 18 5 1 1 | 134 86 | (+) 14584 | -0.003907 |
| 1 2 5 2 | 18 5 1 1 | 134 86 | (-) 14584 | -0.004776 |
| 5 3 1 3 | 12 3 3 1 | 68 99 | (-) 16728 | 0.003323 |
| 5 3 1 3 | 9 4 3 1 | 65 100 | (+) 16895 | -0.003110 |
| 5 3 1 3 | 9 4 3 1 | 65 100 | (-) 16895 | -0.006125 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.003231 |
| 5 3 1 3 | 6 5 3 1 | 62 101 | (-) 17062 | -0.003919 |
| 6 3 2 3 | 11 3 1 1 | 95 99 | (+) 16755 | 0.005416 |
| 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | 0.008861 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | -0.010315 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.015099 |
| 6 3 2 3 | 5 5 1 1 | 89 101 | (+) 17089 | -0.006869 |
| 6 3 2 3 | 5 5 1 1 | 89 101 | (-) 17089 | -0.008575 |
| 6 3 2 3 | 2 6 1 1 | 86 102 | (+) 17256 | -0.003907 |
| 6 3 2 3 | 2 6 1 1 | 86 102 | (-) 17256 | -0.004776 |
| 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | 0.009735 |
| 5 5 1 5 | 9 3 1 2 | 9 142 | (-) 23979 | -0.004131 |
| 5 5 1 5 | 10 3 1 2 | 10 142 | (-) 23980 | 0.005848 |
| 5 5 1 5 | 23 3 2 2 | 51 142 | (-) 24021 | -0.012665 |
| 5 5 1 5 | 24 3 2 2 | 52 142 | (-) 24022 | 0.011674 |
| 5 5 1 5 | 25 3 2 2 | 53 142 | (-) 24023 | -0.009983 |
| 5 5 1 5 | 27 3 2 2 | 55 142 | (-) 24025 | 0.009895 |
| 5 5 1 5 | 1 3 3 2 | 57 142 | (-) 24027 | 0.006281 |
| 5 5 1 5 | 11 7 2 2 | 39 146 | (-) 24689 | -0.006249 |
| 7 5 3 5 | 10 2 1 2 | 110 141 | (-) 23910 | -0.003168 |
| 7 5 3 5 | 13 2 1 2 | 113 141 | (-) 23913 | -0.003506 |
| 7 5 3 5 | 15 9 1 2 | 115 148 | (-) 25105 | 0.006487 |
| 1 5 5 5 | 20 2 1 2 | 136 141 | (-) 23936 | 0.008433 |
| 1 5 5 5 | 24 2 1 2 | 140 141 | (-) 23940 | -0.010722 |
| 1 5 5 5 | 27 2 1 2 | 143 141 | (-) 23943 | -0.003091 |
| 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | 0.009735 |
| 1 5 5 5 | 21 2 2 2 | 164 141 | (-) 23964 | -0.004131 |
| 1 5 5 5 | 22 2 2 2 | 165 141 | (-) 23965 | 0.005848 |
| 1 5 5 5 | 17 3 1 2 | 133 142 | (+) 24103 | 0.006632 |
| 1 5 5 5 | 17 3 1 2 | 133 142 | (-) 24103 | 0.005422 |
| 1 5 5 5 | 11 5 1 2 | 127 144 | (+) 24437 | -0.008573 |
| 1 5 5 5 | 11 5 1 2 | 127 144 | (-) 24437 | -0.005418 |
| 1 5 5 5 | 8 6 1 2 | 124 145 | (+) 24604 | -0.004889 |
| 1 5 5 5 | 8 6 1 2 | 124 145 | (-) 24604 | 0.011767 |
| 1 5 5 5 | 5 7 1 2 | 121 146 | (+) 24771 | 0.005943 |
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.003970 |
| 2 2 5 1 | 10 3 1 3 | 94 33 | (-) 32132 | -0.005477 |
| 5 1 2 2 | 1 3 1 1 | 49 48 | (+) 33797 | -0.007309 |
| 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | 0.005145 |
| 5 1 2 2 | 3 3 1 1 | 51 48 | (+) 33799 | -0.003621 |
| 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | 0.005844 |
| 6 6 1 5 | 14 3 1 2 | 14 99 | (-) 39576 | -0.006205 |
| 5 6 2 5 | 13 2 1 2 | 61 98 | (-) 39509 | 0.005234 |
| 5 6 2 5 | 14 2 1 2 | 62 98 | (-) 39510 | -0.003467 |
| 5 6 2 5 | 28 2 1 2 | 76 98 | (+) 39524 | 0.008984 |
| 5 6 2 5 | 26 3 1 2 | 74 99 | (+) 39636 | -0.006493 |
| 5 6 2 5 | 24 4 1 2 | 72 100 | (+) 39748 | 0.004495 |
| 8 6 3 5 | 2 2 1 2 | 78 98 | (+) 39526 | -0.003692 |
| 8 6 3 5 | 2 2 1 2 | 78 98 | (-) 39526 | 0.004259 |
| 2 6 5 5 | 4 2 2 2 | 103 98 | (-) 39551 | -0.004259 |
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.003970 |
| 3 3 5 1 | 3 3 2 3 | 102 33 | (-) 44908 | -0.005477 |
| 7 1 1 3 | 1 3 3 1 | 33 56 | (+) 47461 | -0.007309 |
| 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | 0.005145 |
| 7 1 1 3 | 3 3 3 1 | 35 56 | (+) 47463 | -0.003621 |
| 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | 0.005844 |
| 7 7 1 5 | 14 3 1 2 | 14 99 | (-) 52344 | -0.006205 |
| 5 7 3 5 | 5 2 1 2 | 61 98 | (-) 52277 | 0.005234 |
| 5 7 3 5 | 6 2 1 2 | 62 98 | (-) 52278 | -0.003467 |
| 5 7 3 5 | 20 2 1 2 | 76 98 | (-) 52292 | -0.004259 |
| 5 7 3 5 | 28 2 1 2 | 84 98 | (+) 52300 | 0.008984 |
| 5 7 3 5 | 26 3 1 2 | 82 99 | (+) 52412 | -0.006493 |
| 5 7 3 5 | 24 4 1 2 | 80 100 | (+) 52524 | 0.004495 |
| 3 7 5 5 | 2 2 1 2 | 86 98 | (+) 52302 | 0.003692 |
| 3 7 5 5 | 2 2 1 2 | 86 98 | (-) 52302 | -0.004259 |
| 6 8 3 5 | 1 1 1 2 | 41 63 | (+) 58431 | -0.003692 |
| 6 8 3 5 | 16 1 1 2 | 56 63 | (+) 58446 | -0.003692 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.199408
Printed all double excitations greater than 0.003076
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.3626 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6984 %
Double Excitation Contribution (+/-): 0.3422 % / 0.9595 %
||T1||/||T2|| : 8.7079
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 144 | | 0.391668 |
| 1 5 | 2 2 | 145 | | -0.415328 |
| 5 1 | 1 3 | 57 | | 0.803876 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | 0.037673 |
| 5 5 1 5 | 23 3 2 2 | 51 142 | (-) 24021 | -0.027339 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.198694
Printed all double excitations greater than 0.022818
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.2298 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8783 %
Double Excitation Contribution (+/-): 0.2896 % / 0.8320 %
||T1||/||T2|| : 9.3890
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 2 2 | 145 | | 0.896872 |
| 5 1 | 1 3 | 57 | | 0.376090 |
+-----------------------------------------------------------------------------+
| 1 5 5 5 | 17 3 1 2 | 133 142 | (-) 24103 | 0.033794 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.198875
Printed all double excitations greater than 0.021182
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54236
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.100
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 49
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5481268516 14.9152903540
2 0.6250869458 17.0094810473
3 0.9572078881 26.0469516119
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -105.838585410355350
@@ 6 2 -105.761625316110965
@@ 6 3 -105.429504373831023
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.9153 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8982 %
Double Excitation Contribution : 3.1018 %
||T1||/||T2|| : 5.5892
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 100 | | 0.954107 |
| 6 1 | 1 3 | 33 | | 0.224336 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 3 12 2 1 | 31 57 | 9551 | -0.037825 |
| 1 1 5 2 | 7 22 1 1 | 123 67 | 11343 | -0.038039 |
| 5 6 1 5 | 11 15 3 1 | 67 95 | 16047 | -0.051439 |
| 6 5 1 5 | 13 8 2 2 | 29 147 | 35713 | 0.049404 |
| 5 5 2 5 | 10 7 1 2 | 58 146 | 35628 | -0.061725 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.196874
Printed all double excitations greater than 0.035224
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0095 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1557 %
Double Excitation Contribution : 3.8443 %
||T1||/||T2|| : 5.0012
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 100 | | -0.224965 |
| 6 1 | 1 3 | 33 | | 0.922034 |
| 6 1 | 2 3 | 34 | | -0.229950 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 19 23 1 1 | 19 68 | 11409 | -0.040316 |
| 6 1 2 2 | 13 12 1 1 | 97 57 | 9617 | -0.041820 |
| 6 1 1 1 | 9 21 3 2 | 41 48 | 24439 | -0.071834 |
| 6 1 1 1 | 12 22 1 2 | 12 49 | 24524 | 0.047593 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.196118
Printed all double excitations greater than 0.039214
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.0470 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4845 %
Double Excitation Contribution : 3.5155 %
||T1||/||T2|| : 5.2389
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 33 | | 0.222857 |
| 6 1 | 2 3 | 34 | | 0.929107 |
+-----------------------------------------------------------------------------+
| 6 1 2 2 | 14 12 1 1 | 98 57 | 9618 | -0.046547 |
| 6 1 1 1 | 9 21 3 2 | 41 48 | 24439 | -0.058077 |
| 6 1 1 1 | 12 22 1 2 | 12 49 | 24524 | 0.043484 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.196453
Printed all double excitations greater than 0.037499
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108358
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.100
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 49
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5407828697 14.7154504403
2 0.5990413478 16.3007442722
3 0.9223558643 25.0985798009
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -105.845929392276332
@@ 6 2 -105.787670914147412
@@ 6 3 -105.464356397664034
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7155 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2207 %
Double Excitation Contribution (+/-): 0.1844 % / 0.5949 %
||T1||/||T2|| : 11.2837
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 100 | | 0.914570 |
| 6 1 | 1 3 | 33 | | 0.366742 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 3 12 2 1 | 31 57 | (-) 9551 | -0.017691 |
| 1 1 5 2 | 7 22 1 1 | 123 67 | (-) 11343 | -0.017823 |
| 6 5 1 5 | 13 8 2 2 | 29 147 | (-) 35713 | -0.020585 |
| 5 5 2 5 | 10 7 1 2 | 58 146 | (-) 35628 | 0.027512 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.199219
Printed all double excitations greater than 0.017656
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.3007 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8820 %
Double Excitation Contribution (+/-): 0.2945 % / 0.8235 %
||T1||/||T2|| : 9.4046
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 100 | | -0.374439 |
| 6 1 | 1 3 | 33 | | 0.861425 |
| 6 1 | 2 3 | 34 | | -0.311066 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 9 21 3 2 | 41 48 | (-) 24439 | 0.027224 |
| 6 1 1 1 | 12 22 1 2 | 12 49 | (-) 24524 | -0.022168 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.198879
Printed all double excitations greater than 0.021147
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.0986 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8364 %
Double Excitation Contribution (+/-): 0.3034 % / 0.8602 %
||T1||/||T2|| : 9.2162
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 33 | | 0.316541 |
| 6 1 | 2 3 | 34 | | 0.915564 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 9 21 3 2 | 41 48 | (-) 24439 | 0.023418 |
| 6 1 1 1 | 12 22 1 2 | 12 49 | (-) 24524 | -0.024502 |
| 2 1 5 1 | 10 22 1 2 | 94 49 | (-) 24606 | 0.023363 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.198833
Printed all double excitations greater than 0.021574
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54236
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.100
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 57
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5481268516 14.9152903539
2 0.6250869458 17.0094810465
3 0.9572078881 26.0469516115
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -105.838585410359485
@@ 7 2 -105.761625316142499
@@ 7 3 -105.429504373844310
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.9153 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8982 %
Double Excitation Contribution : 3.1018 %
||T1||/||T2|| : 5.5892
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 100 | | 0.954107 |
| 7 1 | 1 3 | 33 | | 0.224336 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 4 2 1 | 31 57 | 9551 | -0.038039 |
| 1 1 5 3 | 7 14 1 1 | 123 67 | 11343 | -0.037825 |
| 5 7 1 5 | 11 15 3 1 | 67 95 | 16047 | -0.051439 |
| 7 5 1 5 | 13 8 2 2 | 29 147 | 43693 | 0.049404 |
| 5 5 3 5 | 2 7 1 2 | 58 146 | 43608 | -0.061725 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.196874
Printed all double excitations greater than 0.035224
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0095 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1557 %
Double Excitation Contribution : 3.8443 %
||T1||/||T2|| : 5.0012
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 100 | | -0.224965 |
| 7 1 | 1 3 | 33 | | 0.922034 |
| 7 1 | 2 3 | 34 | | -0.229950 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 19 15 1 1 | 19 68 | 11409 | -0.041820 |
| 6 1 2 3 | 13 4 1 1 | 97 57 | 9617 | -0.040316 |
| 7 1 1 1 | 9 21 3 2 | 41 48 | 32419 | -0.071834 |
| 7 1 1 1 | 12 22 1 2 | 12 49 | 32504 | 0.047593 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.196118
Printed all double excitations greater than 0.039214
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.0470 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4845 %
Double Excitation Contribution : 3.5155 %
||T1||/||T2|| : 5.2389
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 33 | | 0.222857 |
| 7 1 | 2 3 | 34 | | 0.929107 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 20 15 1 1 | 20 68 | 11410 | -0.046547 |
| 7 1 1 1 | 9 21 3 2 | 41 48 | 32419 | -0.058077 |
| 7 1 1 1 | 12 22 1 2 | 12 49 | 32504 | 0.043484 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.196453
Printed all double excitations greater than 0.037499
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108358
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.100
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 57
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5407828697 14.7154504414
2 0.5990413479 16.3007442745
3 0.9223558643 25.0985798017
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -105.845929392238602
@@ 7 2 -105.787670914061081
@@ 7 3 -105.464356397631875
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7155 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2207 %
Double Excitation Contribution (+/-): 0.1844 % / 0.5949 %
||T1||/||T2|| : 11.2837
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 100 | | 0.914570 |
| 7 1 | 1 3 | 33 | | 0.366742 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 4 2 1 | 31 57 | (-) 9551 | -0.017823 |
| 1 1 5 3 | 7 14 1 1 | 123 67 | (-) 11343 | -0.017691 |
| 7 5 1 5 | 13 8 2 2 | 29 147 | (-) 43693 | -0.020585 |
| 5 5 3 5 | 2 7 1 2 | 58 146 | (-) 43608 | 0.027512 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.199219
Printed all double excitations greater than 0.017656
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.3007 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8820 %
Double Excitation Contribution (+/-): 0.2945 % / 0.8235 %
||T1||/||T2|| : 9.4046
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 100 | | -0.374439 |
| 7 1 | 1 3 | 33 | | 0.861425 |
| 7 1 | 2 3 | 34 | | -0.311066 |
+-----------------------------------------------------------------------------+
| 7 1 1 1 | 9 21 3 2 | 41 48 | (-) 32419 | 0.027224 |
| 7 1 1 1 | 12 22 1 2 | 12 49 | (-) 32504 | -0.022168 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.198879
Printed all double excitations greater than 0.021147
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.0986 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8364 %
Double Excitation Contribution (+/-): 0.3034 % / 0.8602 %
||T1||/||T2|| : 9.2162
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 33 | | 0.316541 |
| 7 1 | 2 3 | 34 | | 0.915564 |
+-----------------------------------------------------------------------------+
| 7 1 1 1 | 9 21 3 2 | 41 48 | (-) 32419 | 0.023418 |
| 7 1 1 1 | 12 22 1 2 | 12 49 | (-) 32504 | -0.024502 |
| 3 1 5 1 | 10 22 1 2 | 94 49 | (-) 32586 | 0.023363 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.198833
Printed all double excitations greater than 0.021574
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 49532
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 65
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 41
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9548284110 25.9822027455
2 0.9961944644 27.1078303182
3 0.9967046366 27.1217128109
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -105.431883850959238
@@ 8 2 -105.390517797547105
@@ 8 3 -105.390007625312492
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.9822 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3230 %
Double Excitation Contribution : 2.6770 %
||T1||/||T2|| : 6.0295
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 2 | 65 | | 0.983689 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 17 12 1 1 | 17 36 | 5967 | -0.037979 |
| 1 2 5 3 | 1 3 1 1 | 117 42 | 7087 | -0.037979 |
| 1 8 5 5 | 24 5 2 1 | 167 59 | 10027 | -0.039896 |
| 8 5 1 5 | 7 11 2 2 | 15 150 | 48179 | -0.042814 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.197305
Printed all double excitations greater than 0.032723
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.1078 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5621 %
Double Excitation Contribution : 3.4379 %
||T1||/||T2|| : 5.2997
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | 0.664659 |
| 6 3 | 2 1 | 42 | | -0.198532 |
| 7 2 | 1 1 | 25 | | 0.664659 |
| 7 2 | 2 1 | 26 | | -0.198532 |
+-----------------------------------------------------------------------------+
| 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | -0.042243 |
| 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | -0.042243 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.196532
Printed all double excitations greater than 0.037083
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.1217 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7609 %
Double Excitation Contribution : 3.2391 %
||T1||/||T2|| : 5.4656
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | -0.661670 |
| 6 3 | 2 1 | 42 | | 0.209982 |
| 7 2 | 1 1 | 25 | | 0.661670 |
| 7 2 | 2 1 | 26 | | -0.209982 |
+-----------------------------------------------------------------------------+
| 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | -0.041736 |
| 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | 0.041736 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.196734
Printed all double excitations greater than 0.035995
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 98992
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 65
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 41
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9352631455 25.4498047908
2 0.9868152478 26.8526088535
3 0.9973793702 27.1400732459
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -105.451449116387593
@@ 8 2 -105.399897014081759
@@ 8 3 -105.389332891721011
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.4498 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2930 %
Double Excitation Contribution (+/-): 0.1686 % / 0.5384 %
||T1||/||T2|| : 11.8510
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 2 | 65 | | 0.921595 |
| 6 3 | 1 1 | 41 | | -0.231451 |
| 7 2 | 1 1 | 25 | | -0.231451 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 17 12 1 1 | 17 36 | (-) 5967 | -0.017564 |
| 1 2 5 3 | 1 3 1 1 | 117 42 | (-) 7087 | -0.017564 |
| 8 5 1 5 | 7 11 2 2 | 15 150 | (-) 48179 | 0.019463 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.199292
Printed all double excitations greater than 0.016816
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.8526 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9306 %
Double Excitation Contribution (+/-): 0.3260 % / 0.7434 %
||T1||/||T2|| : 9.6180
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 2 | 65 | | 0.368267 |
| 6 3 | 1 1 | 41 | | 0.613903 |
| 6 3 | 2 1 | 42 | | -0.216743 |
| 7 2 | 1 1 | 25 | | 0.613903 |
| 7 2 | 2 1 | 26 | | -0.216743 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 27 8 1 3 | 27 24 | (-) 3937 | 0.004338 |
| 5 3 1 2 | 17 12 1 1 | 17 36 | (+) 5967 | -0.004431 |
| 5 3 1 2 | 17 12 1 1 | 17 36 | (-) 5967 | -0.006887 |
| 5 3 1 2 | 7 12 3 1 | 63 36 | (+) 6013 | -0.004343 |
| 7 3 3 2 | 9 11 1 1 | 109 35 | (+) 5889 | 0.004484 |
| 1 3 5 2 | 1 11 1 1 | 117 35 | (-) 5897 | 0.004337 |
| 5 2 1 3 | 11 3 2 1 | 39 42 | (+) 7009 | 0.004484 |
| 5 2 1 3 | 19 3 2 1 | 47 42 | (-) 7017 | 0.004337 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.010454 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | -0.007248 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.007553 |
| 5 2 1 3 | 4 3 3 1 | 60 42 | (+) 7030 | -0.004685 |
| 1 2 5 3 | 1 3 1 1 | 117 42 | (+) 7087 | -0.004431 |
| 1 2 5 3 | 1 3 1 1 | 117 42 | (-) 7087 | -0.006887 |
| 1 2 5 3 | 20 3 2 1 | 163 42 | (+) 7133 | -0.004343 |
| 1 8 5 5 | 24 5 2 1 | 167 59 | (-) 10027 | -0.005966 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | 0.007217 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | -0.006616 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | 0.005300 |
| 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | -0.006249 |
| 6 3 1 1 | 15 4 2 3 | 31 34 | (-) 15693 | -0.006075 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | (+) 13790 | -0.004253 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.007524 |
| 5 3 2 1 | 15 3 1 2 | 63 18 | (+) 13901 | 0.004253 |
| 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | 0.004276 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | 0.004947 |
| 2 3 5 1 | 10 3 1 3 | 94 33 | (-) 15642 | -0.004485 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | -0.011976 |
| 2 4 5 2 | 14 4 2 1 | 113 49 | (+) 17485 | 0.004383 |
| 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | -0.009808 |
| 2 4 5 2 | 6 8 2 1 | 105 53 | (+) 17933 | -0.004935 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.004974 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | -0.005300 |
| 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | 0.006249 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | 0.007217 |
| 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.006616 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | 0.004947 |
| 7 2 1 1 | 7 4 1 3 | 7 34 | (-) 28437 | -0.004485 |
| 7 2 1 1 | 15 4 2 3 | 31 34 | (-) 28461 | -0.006075 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.007524 |
| 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | 0.004276 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.004974 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | -0.011976 |
| 3 1 5 2 | 13 12 1 1 | 97 57 | (+) 31149 | 0.004383 |
| 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | -0.009808 |
| 3 1 5 2 | 5 16 1 1 | 89 61 | (+) 31597 | -0.004935 |
| 8 1 1 1 | 5 3 1 3 | 5 57 | (+) 41473 | 0.004663 |
| 8 1 1 1 | 5 3 1 3 | 5 57 | (-) 41473 | -0.004778 |
| 8 1 1 1 | 7 3 1 3 | 7 57 | (+) 41475 | -0.005837 |
| 8 1 1 1 | 7 3 1 3 | 7 57 | (-) 41475 | 0.005111 |
| 8 1 1 1 | 8 3 1 3 | 8 57 | (-) 41476 | -0.004617 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.013231 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | -0.009899 |
| 8 1 1 1 | 3 4 1 3 | 3 58 | (-) 41543 | 0.006793 |
| 8 1 1 1 | 6 4 1 3 | 6 58 | (-) 41546 | -0.004537 |
| 7 1 2 1 | 7 3 1 3 | 31 57 | (+) 41499 | -0.016274 |
| 7 1 2 1 | 7 3 1 3 | 31 57 | (-) 41499 | 0.018955 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | (+) 41500 | -0.006850 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | 0.008575 |
| 7 1 2 1 | 10 3 1 3 | 34 57 | (+) 41502 | 0.009852 |
| 7 1 2 1 | 10 3 1 3 | 34 57 | (-) 41502 | -0.011522 |
| 7 1 2 1 | 11 3 1 3 | 35 57 | (+) 41503 | 0.007291 |
| 7 1 2 1 | 11 3 1 3 | 35 57 | (-) 41503 | -0.007663 |
| 7 1 2 1 | 12 3 1 3 | 36 57 | (+) 41504 | -0.005890 |
| 7 1 2 1 | 12 3 1 3 | 36 57 | (-) 41504 | 0.007490 |
| 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | -0.015632 |
| 6 1 3 1 | 5 4 1 3 | 45 58 | (-) 41585 | 0.008168 |
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | -0.011275 |
| 6 1 3 1 | 8 4 1 3 | 48 58 | (-) 41588 | 0.004568 |
| 6 1 3 1 | 9 4 1 3 | 49 58 | (-) 41589 | -0.006272 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.014880 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | -0.011073 |
| 4 1 5 1 | 4 3 1 3 | 60 57 | (-) 41528 | 0.007043 |
| 4 1 5 1 | 6 3 1 3 | 62 57 | (-) 41530 | 0.004581 |
| 4 1 5 1 | 7 3 1 3 | 63 57 | (-) 41531 | -0.004204 |
| 8 2 1 2 | 5 13 2 1 | 13 94 | (+) 44145 | 0.004663 |
| 8 2 1 2 | 5 13 2 1 | 13 94 | (-) 44145 | -0.004778 |
| 8 2 1 2 | 7 13 2 1 | 15 94 | (+) 44147 | -0.005837 |
| 8 2 1 2 | 7 13 2 1 | 15 94 | (-) 44147 | 0.005111 |
| 8 2 1 2 | 8 13 2 1 | 16 94 | (-) 44148 | -0.004617 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.014880 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | -0.011073 |
| 8 2 1 2 | 3 14 2 1 | 11 95 | (-) 44215 | 0.007043 |
| 8 2 1 2 | 5 14 2 1 | 13 95 | (-) 44217 | 0.004581 |
| 8 2 1 2 | 6 14 2 1 | 14 95 | (-) 44218 | -0.004204 |
| 7 2 2 2 | 15 13 1 1 | 39 94 | (+) 44171 | -0.016274 |
| 7 2 2 2 | 15 13 1 1 | 39 94 | (-) 44171 | 0.018955 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | (+) 44172 | -0.006850 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | 0.008575 |
| 6 2 3 2 | 2 13 1 1 | 42 94 | (+) 44174 | 0.009852 |
| 6 2 3 2 | 2 13 1 1 | 42 94 | (-) 44174 | -0.011522 |
| 6 2 3 2 | 3 13 1 1 | 43 94 | (+) 44175 | 0.007291 |
| 6 2 3 2 | 3 13 1 1 | 43 94 | (-) 44175 | -0.007663 |
| 6 2 3 2 | 4 13 1 1 | 44 94 | (+) 44176 | -0.005890 |
| 6 2 3 2 | 4 13 1 1 | 44 94 | (-) 44176 | 0.007490 |
| 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | -0.015632 |
| 6 2 3 2 | 13 14 1 1 | 53 95 | (-) 44257 | 0.008168 |
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | -0.011275 |
| 6 2 3 2 | 16 14 1 1 | 56 95 | (-) 44260 | 0.004568 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.010454 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.013231 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | 0.007248 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | -0.009899 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | -0.007553 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | (-) 44200 | 0.006793 |
| 4 2 5 2 | 7 13 2 1 | 71 94 | (+) 44203 | 0.004685 |
| 4 2 5 2 | 7 13 2 1 | 71 94 | (-) 44203 | -0.004537 |
| 4 2 5 2 | 1 14 1 1 | 57 95 | (-) 44261 | -0.006272 |
| 8 5 1 5 | 7 11 2 2 | 15 150 | (-) 48179 | 0.008233 |
| 8 5 1 5 | 3 11 3 2 | 19 150 | (-) 48183 | -0.004603 |
| 7 5 2 5 | 4 12 1 2 | 28 151 | (-) 48264 | -0.005429 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.198928
Printed all double excitations greater than 0.004137
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.1401 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7682 %
Double Excitation Contribution (+/-): 0.3854 % / 0.8465 %
||T1||/||T2|| : 8.9543
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | -0.668570 |
| 6 3 | 2 1 | 42 | | 0.211860 |
| 7 2 | 1 1 | 25 | | 0.668570 |
| 7 2 | 2 1 | 26 | | -0.211860 |
+-----------------------------------------------------------------------------+
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.011616 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | -0.008025 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.008789 |
| 5 2 1 3 | 4 3 3 1 | 60 42 | (+) 7030 | -0.005357 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.005870 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | 0.006880 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | -0.005870 |
| 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | 0.006880 |
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | 0.011155 |
| 6 3 1 1 | 2 3 3 3 | 34 33 | (-) 15582 | -0.007738 |
| 6 3 1 1 | 15 4 2 3 | 31 34 | (-) 15693 | -0.007902 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | (+) 13789 | -0.009218 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | 0.008247 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | (+) 13790 | 0.007313 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | -0.009793 |
| 5 3 2 1 | 15 3 1 2 | 63 18 | (+) 13901 | 0.007313 |
| 5 3 2 1 | 15 3 1 2 | 63 18 | (-) 13901 | -0.004843 |
| 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | -0.004743 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | -0.013454 |
| 2 4 5 2 | 14 4 2 1 | 113 49 | (+) 17485 | 0.004928 |
| 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | -0.010991 |
| 2 4 5 2 | 6 8 2 1 | 105 53 | (+) 17933 | -0.005531 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | -0.005870 |
| 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | 0.006880 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | 0.005870 |
| 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.006880 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.011155 |
| 7 2 1 1 | 2 3 3 3 | 34 33 | (-) 28350 | 0.007738 |
| 7 2 1 1 | 15 4 2 3 | 31 34 | (-) 28461 | 0.007902 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.008247 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.009793 |
| 5 2 3 1 | 7 3 1 2 | 63 18 | (-) 26669 | 0.004843 |
| 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | 0.004743 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | 0.013454 |
| 3 1 5 2 | 13 12 1 1 | 97 57 | (+) 31149 | -0.004928 |
| 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | 0.010991 |
| 3 1 5 2 | 5 16 1 1 | 89 61 | (+) 31597 | 0.005531 |
| 8 1 1 1 | 5 3 1 3 | 5 57 | (+) 41473 | 0.005160 |
| 8 1 1 1 | 5 3 1 3 | 5 57 | (-) 41473 | -0.005271 |
| 8 1 1 1 | 7 3 1 3 | 7 57 | (+) 41475 | -0.006442 |
| 8 1 1 1 | 7 3 1 3 | 7 57 | (-) 41475 | 0.005626 |
| 8 1 1 1 | 8 3 1 3 | 8 57 | (-) 41476 | -0.005097 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.015135 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | -0.011405 |
| 8 1 1 1 | 3 4 1 3 | 3 58 | (-) 41543 | 0.007329 |
| 8 1 1 1 | 6 4 1 3 | 6 58 | (-) 41546 | -0.005014 |
| 7 1 2 1 | 7 3 1 3 | 31 57 | (+) 41499 | -0.018062 |
| 7 1 2 1 | 7 3 1 3 | 31 57 | (-) 41499 | 0.021097 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | (+) 41500 | -0.007574 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | 0.009486 |
| 7 1 2 1 | 10 3 1 3 | 34 57 | (+) 41502 | 0.010862 |
| 7 1 2 1 | 10 3 1 3 | 34 57 | (-) 41502 | -0.012701 |
| 7 1 2 1 | 11 3 1 3 | 35 57 | (+) 41503 | 0.008079 |
| 7 1 2 1 | 11 3 1 3 | 35 57 | (-) 41503 | -0.008498 |
| 7 1 2 1 | 12 3 1 3 | 36 57 | (+) 41504 | -0.006493 |
| 7 1 2 1 | 12 3 1 3 | 36 57 | (-) 41504 | 0.008238 |
| 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | -0.017476 |
| 6 1 3 1 | 5 4 1 3 | 45 58 | (-) 41585 | 0.008932 |
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | -0.012592 |
| 6 1 3 1 | 8 4 1 3 | 48 58 | (-) 41588 | 0.004809 |
| 6 1 3 1 | 9 4 1 3 | 49 58 | (-) 41589 | -0.006982 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.016439 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | -0.012190 |
| 4 1 5 1 | 4 3 1 3 | 60 57 | (-) 41528 | 0.007765 |
| 4 1 5 1 | 6 3 1 3 | 62 57 | (-) 41530 | 0.005020 |
| 4 1 5 1 | 7 3 1 3 | 63 57 | (-) 41531 | -0.004628 |
| 8 2 1 2 | 5 13 2 1 | 13 94 | (+) 44145 | -0.005160 |
| 8 2 1 2 | 5 13 2 1 | 13 94 | (-) 44145 | 0.005271 |
| 8 2 1 2 | 7 13 2 1 | 15 94 | (+) 44147 | 0.006442 |
| 8 2 1 2 | 7 13 2 1 | 15 94 | (-) 44147 | -0.005626 |
| 8 2 1 2 | 8 13 2 1 | 16 94 | (-) 44148 | 0.005097 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | -0.016439 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | 0.012190 |
| 8 2 1 2 | 3 14 2 1 | 11 95 | (-) 44215 | -0.007765 |
| 8 2 1 2 | 5 14 2 1 | 13 95 | (-) 44217 | -0.005020 |
| 8 2 1 2 | 6 14 2 1 | 14 95 | (-) 44218 | 0.004628 |
| 7 2 2 2 | 15 13 1 1 | 39 94 | (+) 44171 | 0.018062 |
| 7 2 2 2 | 15 13 1 1 | 39 94 | (-) 44171 | -0.021097 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | (+) 44172 | 0.007574 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | -0.009486 |
| 6 2 3 2 | 2 13 1 1 | 42 94 | (+) 44174 | -0.010862 |
| 6 2 3 2 | 2 13 1 1 | 42 94 | (-) 44174 | 0.012701 |
| 6 2 3 2 | 3 13 1 1 | 43 94 | (+) 44175 | -0.008079 |
| 6 2 3 2 | 3 13 1 1 | 43 94 | (-) 44175 | 0.008498 |
| 6 2 3 2 | 4 13 1 1 | 44 94 | (+) 44176 | 0.006493 |
| 6 2 3 2 | 4 13 1 1 | 44 94 | (-) 44176 | -0.008238 |
| 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | 0.017476 |
| 6 2 3 2 | 13 14 1 1 | 53 95 | (-) 44257 | -0.008932 |
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | 0.012592 |
| 6 2 3 2 | 16 14 1 1 | 56 95 | (-) 44260 | -0.004809 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | 0.011616 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | -0.015135 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | -0.008025 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | 0.011405 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | 0.008789 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | (-) 44200 | -0.007329 |
| 4 2 5 2 | 7 13 2 1 | 71 94 | (+) 44203 | -0.005357 |
| 4 2 5 2 | 7 13 2 1 | 71 94 | (-) 44203 | 0.005014 |
| 4 2 5 2 | 1 14 1 1 | 57 95 | (-) 44261 | 0.006982 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9964
Printed all single excitations greater than 0.198764
Printed all double excitations greater than 0.004440
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 167
Number of t2 amplitudes : 59442
Total number of amplitudes in ccsd : 59609
Iter. 1: Coupled cluster RSTAR energy : -106.3867122619305547
Iter. 1: Coupled cluster CCSD energy : -106.3934944495588582
Iter. 2: Coupled cluster CCSD energy : -106.3972883465771559
Iter. 3: Coupled cluster CCSD energy : -106.3972813572145952
Iter. 4: Coupled cluster CCSD energy : -106.3972416999763908
Iter. 5: Coupled cluster CCSD energy : -106.3972505075296056
Iter. 6: Coupled cluster CCSD energy : -106.3972517707649672
Iter. 7: Coupled cluster CCSD energy : -106.3972515790658093
Iter. 8: Coupled cluster CCSD energy : -106.3972515985030185
Iter. 9: Coupled cluster CCSD energy : -106.3972516057546187
CCSD energy converged to within 0.10D-07 is -106.397251605755
Final 2-norm of the CC vector function: 4.95924377D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -105.9626990870
Total RSTAR energy: -106.3867122619
Total CCSD energy: -106.3972516058
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 59609
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5897703199 16.0484667709
2 0.6135101858 16.6944613828
3 0.7156461201 19.4737215337
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -105.807481285837852
@@ 1 2 -105.783741419943027
@@ 1 3 -105.681605485606454
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0485 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4214 %
Double Excitation Contribution : 3.5786 %
||T1||/||T2|| : 5.1908
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 140 | | 0.962093 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 140 55 | 9785 | -0.070881 |
| 5 5 5 5 | 1 1 2 2 | 140 140 | 9870 | 0.064499 |
| 6 5 2 1 | 2 1 1 3 | 86 57 | 32881 | -0.041106 |
| 7 5 3 1 | 2 1 1 3 | 102 57 | 34377 | -0.041106 |
| 1 5 5 1 | 1 1 2 3 | 144 57 | 39522 | -0.042113 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.196389
Printed all double excitations greater than 0.037834
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6945 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7826 %
Double Excitation Contribution : 4.2174 %
||T1||/||T2|| : 4.7656
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.957205 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.072523 |
| 5 1 5 1 | 1 1 2 3 | 140 55 | 9785 | 0.062801 |
| 1 6 5 2 | 1 2 2 1 | 144 86 | 39551 | -0.042790 |
| 1 7 5 3 | 1 2 2 1 | 144 102 | 39567 | -0.042790 |
| 1 1 5 5 | 1 1 2 2 | 144 144 | 39609 | -0.043721 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.195737
Printed all double excitations greater than 0.041073
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.4737 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3811 %
Double Excitation Contribution : 4.6189 %
||T1||/||T2|| : 4.5442
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.941987 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.088827 |
| 1 1 1 1 | 5 2 3 3 | 59 56 | 1767 | 0.046122 |
| 5 1 5 1 | 1 2 2 3 | 140 56 | 9786 | 0.058787 |
| 1 6 5 2 | 2 2 2 1 | 145 86 | 39695 | -0.043802 |
| 1 7 5 3 | 2 2 2 1 | 145 102 | 39711 | -0.043802 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9511
Printed all single excitations greater than 0.195326
Printed all double excitations greater than 0.042983
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 119051
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5229262914 14.2295482280
2 0.5976870372 16.2638916056
3 0.7017986101 19.0969116176
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -105.874325314382546
@@ 1 2 -105.799564568588224
@@ 1 3 -105.695452995647926
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2295 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3023 %
Double Excitation Contribution (+/-): 0.2127 % / 0.4849 %
||T1||/||T2|| : 11.9304
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | -0.641833 |
| 5 5 | 1 2 | 140 | | 0.732374 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 140 55 | (+) 9785 | -0.023282 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.199301
Printed all double excitations greater than 0.016705
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2639 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6238 %
Double Excitation Contribution (+/-): 0.3247 % / 1.0515 %
||T1||/||T2|| : 8.4654
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.731922 |
| 1 1 | 2 3 | 56 | | -0.244455 |
| 5 5 | 1 2 | 140 | | 0.616125 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 140 55 | (-) 9785 | 0.043156 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.198619
Printed all double excitations greater than 0.023462
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.0969 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6326 %
Double Excitation Contribution (+/-): 0.3048 % / 1.0626 %
||T1||/||T2|| : 8.4930
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.945302 |
| 5 5 | 1 2 | 140 | | 0.217565 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.033512 |
| 5 1 5 1 | 1 2 2 3 | 140 56 | (-) 9786 | 0.034921 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.198628
Printed all double excitations greater than 0.023387
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54244
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5889059299 16.0249455225
2 0.6142297205 16.7140409164
3 0.9549525194 25.9855799082
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -105.808345675837757
@@ 2 2 -105.783021885303171
@@ 2 3 -105.442299086335353
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0249 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5251 %
Double Excitation Contribution : 4.4749 %
||T1||/||T2|| : 4.6203
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.904379 |
| 6 5 | 1 2 | 97 | | 0.357636 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.084143 |
| 6 1 5 1 | 14 19 2 2 | 110 46 | 5150 | 0.057016 |
| 1 5 2 5 | 26 5 1 2 | 71 144 | 16087 | -0.043786 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.195474
Printed all double excitations greater than 0.042308
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7140 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2706 %
Double Excitation Contribution : 3.7294 %
||T1||/||T2|| : 5.0807
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | -0.336946 |
| 6 5 | 1 2 | 97 | | 0.903837 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 14 6 3 2 | 44 145 | 16172 | 0.055727 |
| 2 5 1 5 | 15 6 3 2 | 45 145 | 16173 | -0.041325 |
| 1 5 2 5 | 26 5 1 2 | 71 144 | 16087 | -0.051866 |
| 5 5 2 1 | 6 21 1 2 | 54 49 | 32070 | -0.044435 |
| 5 5 2 1 | 22 21 1 2 | 70 49 | 32086 | -0.041505 |
| 2 5 5 1 | 13 21 2 2 | 112 49 | 32128 | -0.041681 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.196235
Printed all double excitations greater than 0.038623
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.9856 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7961 %
Double Excitation Contribution : 4.2039 %
||T1||/||T2|| : 4.7736
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | -0.409454 |
| 6 5 | 2 2 | 98 | | 0.860474 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 14 6 3 2 | 44 145 | 16172 | 0.071443 |
| 1 5 2 5 | 26 5 1 2 | 71 144 | 16087 | -0.048033 |
| 2 5 5 1 | 11 22 2 2 | 110 50 | 32240 | -0.058862 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9586
Printed all single excitations greater than 0.195751
Printed all double excitations greater than 0.041007
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108376
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5411232432 14.7247124765
2 0.5924016771 16.1200696419
3 0.8893700515 24.2009901764
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -105.856128362523862
@@ 2 2 -105.804849928664382
@@ 2 3 -105.507881554247717
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7247 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1615 %
Double Excitation Contribution (+/-): 0.1556 % / 0.6829 %
||T1||/||T2|| : 10.8748
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.463645 |
| 6 5 | 1 2 | 97 | | 0.832746 |
| 6 5 | 2 2 | 98 | | -0.270772 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 26 5 1 2 | 71 144 | (-) 16087 | 0.020467 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.199160
Printed all double excitations greater than 0.018314
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1201 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6847 %
Double Excitation Contribution (+/-): 0.2980 % / 1.0173 %
||T1||/||T2|| : 8.6620
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.866850 |
| 6 5 | 1 2 | 97 | | -0.434195 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | 0.028969 |
| 6 1 5 1 | 14 19 2 2 | 110 46 | (-) 5150 | -0.027875 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.198680
Printed all double excitations greater than 0.022937
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 : 98.9217 %
Double Excitation Contribution (+/-): 0.2099 % / 0.8684 %
||T1||/||T2|| : 9.5781
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 97 | | 0.319998 |
| 6 5 | 2 2 | 98 | | 0.912870 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 26 5 1 2 | 71 144 | (-) 16087 | 0.035408 |
| 5 5 2 1 | 6 23 1 2 | 54 51 | (-) 32298 | 0.028861 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.198919
Printed all double excitations greater than 0.020768
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54244
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5889059300 16.0249455245
2 0.6142297205 16.7140409174
3 0.9549525195 25.9855799094
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -105.808345675762880
@@ 3 2 -105.783021885264162
@@ 3 3 -105.442299086290305
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0249 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5251 %
Double Excitation Contribution : 4.4749 %
||T1||/||T2|| : 4.6203
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.904379 |
| 7 5 | 1 2 | 97 | | 0.357636 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.084143 |
| 7 1 5 1 | 14 19 2 2 | 110 46 | 5150 | 0.057016 |
| 1 5 3 5 | 18 5 1 2 | 71 144 | 16087 | -0.043786 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.195474
Printed all double excitations greater than 0.042308
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7140 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2706 %
Double Excitation Contribution : 3.7294 %
||T1||/||T2|| : 5.0807
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | -0.336946 |
| 7 5 | 1 2 | 97 | | 0.903837 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 14 6 3 2 | 44 145 | 16172 | 0.055727 |
| 3 5 1 5 | 15 6 3 2 | 45 145 | 16173 | -0.041325 |
| 1 5 3 5 | 18 5 1 2 | 71 144 | 16087 | -0.051866 |
| 8 5 2 1 | 6 21 1 2 | 54 49 | 32070 | -0.041505 |
| 5 5 3 1 | 14 21 1 2 | 70 49 | 32086 | -0.044435 |
| 3 5 5 1 | 13 21 2 2 | 112 49 | 32128 | -0.041681 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.196235
Printed all double excitations greater than 0.038623
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.9856 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7961 %
Double Excitation Contribution : 4.2039 %
||T1||/||T2|| : 4.7736
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 54 | | -0.409454 |
| 7 5 | 2 2 | 98 | | 0.860474 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 14 6 3 2 | 44 145 | 16172 | 0.071443 |
| 1 5 3 5 | 18 5 1 2 | 71 144 | 16087 | -0.048033 |
| 7 5 1 1 | 12 23 1 2 | 12 51 | 32256 | -0.058862 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9586
Printed all single excitations greater than 0.195751
Printed all double excitations greater than 0.041007
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108376
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5411232432 14.7247124762
2 0.5924016771 16.1200696431
3 0.8893700515 24.2009901766
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -105.856128362534221
@@ 3 2 -105.804849928622900
@@ 3 3 -105.507881554238480
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7247 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1615 %
Double Excitation Contribution (+/-): 0.1556 % / 0.6829 %
||T1||/||T2|| : 10.8748
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.463645 |
| 7 5 | 1 2 | 97 | | 0.832746 |
| 7 5 | 2 2 | 98 | | -0.270772 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 18 5 1 2 | 71 144 | (-) 16087 | 0.020467 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.199160
Printed all double excitations greater than 0.018314
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1201 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6847 %
Double Excitation Contribution (+/-): 0.2980 % / 1.0173 %
||T1||/||T2|| : 8.6620
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.866850 |
| 7 5 | 1 2 | 97 | | -0.434195 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | 0.028969 |
| 7 1 5 1 | 14 19 2 2 | 110 46 | (-) 5150 | -0.027875 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.198680
Printed all double excitations greater than 0.022937
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 : 98.9217 %
Double Excitation Contribution (+/-): 0.2099 % / 0.8684 %
||T1||/||T2|| : 9.5781
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 97 | | 0.319998 |
| 7 5 | 2 2 | 98 | | 0.912870 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 18 5 1 2 | 71 144 | (-) 16087 | 0.035408 |
| 8 5 2 1 | 6 23 1 2 | 54 51 | (-) 32298 | 0.028861 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.198919
Printed all double excitations greater than 0.020768
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 49540
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9689827602 26.3673621818
2 0.9745115787 26.5178089846
3 0.9844754509 26.7889397410
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -105.428268845510686
@@ 4 2 -105.422740027073274
@@ 4 3 -105.412776154808711
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.3674 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9733 %
Double Excitation Contribution : 4.0267 %
||T1||/||T2|| : 4.8821
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.648528 |
| 3 2 | 1 1 | 25 | | 0.648528 |
| 4 1 | 1 3 | 17 | | -0.326469 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | -0.044966 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | -0.044966 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.195932
Printed all double excitations greater than 0.040133
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.5178 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8622 %
Double Excitation Contribution : 4.1378 %
||T1||/||T2|| : 4.8133
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | -0.687745 |
| 3 2 | 1 1 | 25 | | 0.687745 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | -0.046542 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | 0.046542 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.195818
Printed all double excitations greater than 0.040683
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.7889 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3394 %
Double Excitation Contribution : 4.6606 %
||T1||/||T2|| : 4.5229
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.232778 |
| 3 2 | 1 1 | 25 | | 0.232778 |
| 4 1 | 1 3 | 17 | | 0.913336 |
+-----------------------------------------------------------------------------+
| 8 1 5 1 | 5 12 2 2 | 67 39 | 15271 | -0.065423 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.195284
Printed all double excitations greater than 0.043177
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 99010
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9558758873 26.0107060264
2 0.9755223618 26.5453137916
3 0.9792294487 26.6461887580
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -105.441375718454907
@@ 4 2 -105.421729243980565
@@ 4 3 -105.418022157066602
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.0107 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7662 %
Double Excitation Contribution (+/-): 0.3221 % / 0.9118 %
||T1||/||T2|| : 8.9469
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.580631 |
| 3 2 | 1 1 | 25 | | 0.580631 |
| 4 1 | 1 3 | 17 | | -0.542082 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 2 | 32 16 | (-) 1712 | 0.004607 |
| 3 2 1 1 | 1 2 2 3 | 16 32 | (-) 3488 | -0.004607 |
| 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1728 | -0.004648 |
| 4 2 2 1 | 7 1 1 2 | 52 16 | (-) 1732 | 0.006492 |
| 1 2 3 1 | 20 1 1 2 | 73 16 | (-) 1753 | 0.005301 |
| 1 2 3 1 | 21 1 1 2 | 74 16 | (-) 1754 | -0.006604 |
| 7 2 5 1 | 1 1 2 2 | 97 16 | (-) 1777 | -0.006251 |
| 7 2 5 1 | 2 1 2 2 | 98 16 | (+) 1778 | -0.005775 |
| 7 2 5 1 | 2 1 2 2 | 98 16 | (-) 1778 | 0.010323 |
| 7 2 5 1 | 3 1 2 2 | 99 16 | (-) 1779 | 0.005342 |
| 7 2 5 1 | 1 1 2 3 | 97 31 | (+) 3457 | -0.005373 |
| 7 2 5 1 | 2 1 2 3 | 98 31 | (+) 3458 | 0.004528 |
| 7 2 5 1 | 2 1 2 3 | 98 31 | (-) 3458 | 0.005368 |
| 3 1 1 2 | 1 1 2 1 | 16 46 | (-) 5056 | -0.005301 |
| 3 1 1 2 | 1 2 2 1 | 16 47 | (-) 5168 | 0.006604 |
| 3 1 1 2 | 1 11 2 1 | 16 56 | (-) 6176 | -0.004648 |
| 3 1 1 2 | 1 15 2 1 | 16 60 | (-) 6624 | 0.006492 |
| 7 1 5 2 | 1 1 2 1 | 97 46 | (+) 5137 | 0.006326 |
| 7 1 5 2 | 2 1 2 1 | 98 46 | (+) 5138 | -0.009517 |
| 7 1 5 2 | 3 1 2 1 | 99 46 | (+) 5139 | -0.004731 |
| 7 1 5 2 | 1 9 2 1 | 97 54 | (+) 6033 | -0.004532 |
| 7 1 5 2 | 1 9 2 1 | 97 54 | (-) 6033 | 0.006408 |
| 7 1 5 2 | 2 9 2 1 | 98 54 | (-) 6034 | -0.005326 |
| 7 1 5 2 | 1 10 2 1 | 97 55 | (+) 6145 | 0.004697 |
| 3 6 1 5 | 1 1 2 2 | 16 97 | (-) 10768 | 0.006251 |
| 3 6 1 5 | 1 1 3 2 | 31 97 | (+) 10783 | -0.005373 |
| 3 6 1 5 | 1 2 2 2 | 16 98 | (+) 10880 | -0.005775 |
| 3 6 1 5 | 1 2 2 2 | 16 98 | (-) 10880 | -0.010323 |
| 3 6 1 5 | 1 2 3 2 | 31 98 | (+) 10895 | 0.004528 |
| 3 6 1 5 | 1 2 3 2 | 31 98 | (-) 10895 | -0.005368 |
| 3 6 1 5 | 1 3 2 2 | 16 99 | (-) 10992 | -0.005342 |
| 4 6 2 5 | 1 1 1 2 | 46 97 | (+) 10798 | -0.004532 |
| 4 6 2 5 | 1 1 1 2 | 46 97 | (-) 10798 | -0.006408 |
| 4 6 2 5 | 2 1 1 2 | 47 97 | (+) 10799 | 0.004697 |
| 4 6 2 5 | 1 2 1 2 | 46 98 | (-) 10910 | 0.005326 |
| 1 6 3 5 | 20 1 1 2 | 73 97 | (+) 10825 | 0.006326 |
| 1 6 3 5 | 20 2 1 2 | 73 98 | (+) 10937 | -0.009517 |
| 1 6 3 5 | 20 3 1 2 | 73 99 | (+) 11049 | -0.004731 |
| 4 1 1 1 | 1 13 1 2 | 1 40 | (-) 15275 | 0.009051 |
| 4 1 1 1 | 8 13 3 2 | 24 40 | (-) 15298 | -0.007939 |
| 4 1 1 1 | 4 14 2 2 | 12 41 | (-) 15356 | 0.011447 |
| 4 1 1 1 | 5 14 2 2 | 13 41 | (-) 15357 | -0.008671 |
| 4 1 1 1 | 6 14 2 2 | 14 41 | (-) 15358 | 0.005490 |
| 4 1 1 1 | 8 14 2 2 | 16 41 | (-) 15360 | -0.008347 |
| 4 1 1 1 | 2 14 3 2 | 18 41 | (-) 15362 | -0.005845 |
| 4 1 1 1 | 3 5 1 3 | 3 59 | (+) 16607 | -0.013928 |
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.019496 |
| 4 1 1 1 | 4 5 1 3 | 4 59 | (+) 16608 | -0.007096 |
| 4 1 1 1 | 4 5 1 3 | 4 59 | (-) 16608 | 0.006505 |
| 4 1 1 1 | 6 5 1 3 | 6 59 | (+) 16610 | 0.008382 |
| 4 1 1 1 | 6 5 1 3 | 6 59 | (-) 16610 | -0.009755 |
| 4 1 1 1 | 7 5 1 3 | 7 59 | (+) 16611 | 0.007044 |
| 4 1 1 1 | 7 5 1 3 | 7 59 | (-) 16611 | -0.008629 |
| 4 1 1 1 | 8 5 1 3 | 8 59 | (+) 16612 | -0.005583 |
| 4 1 1 1 | 8 5 1 3 | 8 59 | (-) 16612 | 0.006535 |
| 4 1 1 1 | 2 6 3 3 | 18 60 | (+) 16692 | 0.013354 |
| 4 1 1 1 | 2 6 3 3 | 18 60 | (-) 16692 | -0.017138 |
| 4 1 1 1 | 3 6 3 3 | 19 60 | (+) 16693 | -0.006832 |
| 4 1 1 1 | 3 6 3 3 | 19 60 | (-) 16693 | 0.009312 |
| 4 1 1 1 | 4 6 3 3 | 20 60 | (+) 16694 | 0.009204 |
| 4 1 1 1 | 4 6 3 3 | 20 60 | (-) 16694 | -0.012104 |
| 4 1 1 1 | 6 6 3 3 | 22 60 | (-) 16696 | 0.005150 |
| 4 1 1 1 | 7 6 3 3 | 23 60 | (-) 16697 | -0.006522 |
| 3 1 2 1 | 2 13 1 2 | 26 40 | (-) 15300 | -0.006575 |
| 3 1 2 1 | 5 13 1 2 | 29 40 | (-) 15303 | 0.005143 |
| 3 1 2 1 | 15 13 1 2 | 39 40 | (-) 15313 | -0.007939 |
| 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | 0.011748 |
| 3 1 2 1 | 7 5 1 3 | 31 59 | (-) 16635 | -0.009929 |
| 3 1 2 1 | 8 5 1 3 | 32 59 | (-) 16636 | 0.006509 |
| 2 1 3 1 | 4 12 1 2 | 43 39 | (-) 15247 | -0.005429 |
| 2 1 3 1 | 2 13 1 2 | 41 40 | (-) 15315 | -0.006575 |
| 2 1 3 1 | 5 13 1 2 | 44 40 | (-) 15318 | 0.005143 |
| 2 1 3 1 | 10 4 1 3 | 49 58 | (+) 16583 | -0.004527 |
| 2 1 3 1 | 11 4 1 3 | 50 58 | (-) 16584 | -0.005147 |
| 2 1 3 1 | 6 5 1 3 | 45 59 | (-) 16649 | 0.010294 |
| 2 1 3 1 | 7 5 1 3 | 46 59 | (+) 16650 | 0.007154 |
| 2 1 3 1 | 7 5 1 3 | 46 59 | (-) 16650 | -0.008345 |
| 2 1 3 1 | 8 5 1 3 | 47 59 | (+) 16651 | -0.005565 |
| 2 1 3 1 | 8 5 1 3 | 47 59 | (-) 16651 | 0.006441 |
| 8 1 5 1 | 5 12 2 2 | 67 39 | (-) 15271 | -0.016438 |
| 4 2 1 2 | 7 14 2 1 | 15 95 | (-) 19139 | 0.010294 |
| 4 2 1 2 | 8 14 2 1 | 16 95 | (-) 19140 | -0.008345 |
| 4 2 1 2 | 1 14 3 1 | 17 95 | (-) 19141 | 0.006441 |
| 4 2 1 2 | 3 15 1 1 | 3 96 | (+) 19197 | 0.013354 |
| 4 2 1 2 | 3 15 1 1 | 3 96 | (-) 19197 | -0.017138 |
| 4 2 1 2 | 4 15 1 1 | 4 96 | (+) 19198 | -0.006832 |
| 4 2 1 2 | 4 15 1 1 | 4 96 | (-) 19198 | 0.009312 |
| 4 2 1 2 | 5 15 1 1 | 5 96 | (+) 19199 | 0.009204 |
| 4 2 1 2 | 5 15 1 1 | 5 96 | (-) 19199 | -0.012104 |
| 4 2 1 2 | 7 15 1 1 | 7 96 | (-) 19201 | 0.005150 |
| 4 2 1 2 | 8 15 1 1 | 8 96 | (-) 19202 | -0.006522 |
| 3 2 2 2 | 10 13 1 1 | 34 94 | (+) 19088 | -0.004527 |
| 3 2 2 2 | 11 13 1 1 | 35 94 | (-) 19089 | -0.005147 |
| 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | 0.011748 |
| 3 2 2 2 | 7 14 1 1 | 31 95 | (-) 19155 | -0.009929 |
| 3 2 2 2 | 8 14 1 1 | 32 95 | (-) 19156 | 0.006509 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | (+) 19112 | -0.013928 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | 0.019496 |
| 8 2 5 2 | 5 13 1 1 | 59 94 | (+) 19113 | -0.007096 |
| 8 2 5 2 | 5 13 1 1 | 59 94 | (-) 19113 | 0.006505 |
| 8 2 5 2 | 7 13 1 1 | 61 94 | (+) 19115 | 0.008382 |
| 8 2 5 2 | 7 13 1 1 | 61 94 | (-) 19115 | -0.009755 |
| 8 2 5 2 | 8 13 1 1 | 62 94 | (+) 19116 | 0.007044 |
| 8 2 5 2 | 8 13 1 1 | 62 94 | (-) 19116 | -0.008629 |
| 8 2 5 2 | 1 13 2 1 | 63 94 | (+) 19117 | -0.005583 |
| 8 2 5 2 | 1 13 2 1 | 63 94 | (-) 19117 | 0.006535 |
| 2 3 3 3 | 3 1 1 1 | 42 97 | (+) 19306 | -0.007154 |
| 8 3 5 3 | 7 3 2 1 | 69 99 | (+) 19473 | 0.005565 |
| 3 6 5 1 | 1 2 2 2 | 100 18 | (-) 26272 | -0.004589 |
| 3 6 5 1 | 1 1 2 3 | 100 33 | (-) 27982 | 0.011389 |
| 3 6 5 1 | 1 2 2 3 | 100 34 | (-) 28096 | -0.012647 |
| 7 2 1 5 | 2 1 2 2 | 18 100 | (-) 35538 | 0.004589 |
| 7 2 1 5 | 1 1 3 2 | 33 100 | (-) 35553 | -0.011389 |
| 7 2 1 5 | 2 1 3 2 | 34 100 | (-) 35554 | 0.012647 |
| 8 1 1 5 | 5 10 3 2 | 21 153 | (-) 48195 | 0.007954 |
| 8 1 1 5 | 6 10 3 2 | 22 153 | (-) 48196 | -0.012190 |
| 8 1 1 5 | 7 10 3 2 | 23 153 | (-) 48197 | -0.006068 |
| 8 1 1 5 | 8 11 1 2 | 8 154 | (-) 48254 | -0.011903 |
| 8 1 1 5 | 3 11 2 2 | 11 154 | (-) 48257 | -0.005170 |
| 8 1 1 5 | 4 11 2 2 | 12 154 | (-) 48258 | 0.006831 |
| 8 1 1 5 | 7 11 2 2 | 15 154 | (-) 48261 | 0.004459 |
| 7 1 2 5 | 13 10 1 2 | 37 153 | (-) 48211 | 0.007954 |
| 7 1 2 5 | 14 10 1 2 | 38 153 | (-) 48212 | -0.012190 |
| 7 1 2 5 | 15 10 1 2 | 39 153 | (-) 48213 | -0.006068 |
| 4 1 5 5 | 1 9 2 2 | 65 152 | (-) 48167 | 0.007672 |
| 4 1 5 5 | 2 9 2 2 | 66 152 | (-) 48168 | -0.005111 |
| 4 1 5 5 | 5 9 2 2 | 69 152 | (-) 48171 | -0.005000 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.198762
Printed all double excitations greater than 0.004443
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.5453 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5875 %
Double Excitation Contribution (+/-): 0.3632 % / 1.0493 %
||T1||/||T2|| : 8.3545
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.697543 |
| 3 2 | 1 1 | 25 | | -0.697543 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | -0.024068 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | 0.024068 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.198583
Printed all double excitations greater than 0.023769
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.6462 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6500 %
Double Excitation Contribution (+/-): 0.2776 % / 1.0724 %
||T1||/||T2|| : 8.5483
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.383880 |
| 3 2 | 1 1 | 25 | | 0.383880 |
| 4 1 | 1 3 | 17 | | 0.824309 |
+-----------------------------------------------------------------------------+
| 8 1 5 1 | 5 12 2 2 | 67 39 | (-) 15271 | 0.024663 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.198645
Printed all double excitations greater than 0.023238
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 59136
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5568422542 15.1524485240
2 0.6097703670 16.5926957371
3 0.6820702825 18.5600765144
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -105.840409351533296
@@ 5 2 -105.787481238723814
@@ 5 3 -105.715181323288462
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.1524 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8825 %
Double Excitation Contribution : 4.1175 %
||T1||/||T2|| : 4.8256
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 144 | | 0.930976 |
| 5 1 | 1 3 | 57 | | -0.278031 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | 0.046413 |
| 5 5 1 5 | 23 3 2 2 | 51 142 | 24021 | 0.067017 |
| 1 5 5 5 | 20 2 1 2 | 136 141 | 23936 | -0.100378 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.195839
Printed all double excitations greater than 0.040583
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5927 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3856 %
Double Excitation Contribution : 4.6144 %
||T1||/||T2|| : 4.5466
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 144 | | 0.250123 |
| 1 5 | 2 2 | 145 | | -0.394197 |
| 5 1 | 1 3 | 57 | | 0.850663 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | -0.067646 |
| 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.082610 |
| 1 5 5 5 | 17 3 1 2 | 133 142 | 24103 | 0.043504 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.195331
Printed all double excitations greater than 0.042962
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.5601 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0010 %
Double Excitation Contribution : 3.9990 %
||T1||/||T2|| : 4.8996
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 2 2 | 145 | | 0.892748 |
| 5 1 | 1 3 | 57 | | 0.363184 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 25 3 1 1 | 141 84 | 14251 | -0.041043 |
| 6 3 2 3 | 9 4 1 1 | 93 100 | 16923 | -0.041043 |
| 5 5 1 5 | 20 4 2 2 | 48 143 | 24188 | 0.080096 |
| 1 5 5 5 | 21 2 1 2 | 137 141 | 23937 | -0.040639 |
| 1 5 5 5 | 17 3 1 2 | 133 142 | 24103 | -0.058612 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.195960
Printed all double excitations greater than 0.039995
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 118102
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5133174744 13.9680790188
2 0.6041716025 16.4403456045
3 0.6723608224 18.2958686672
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -105.883934131308166
@@ 5 2 -105.793080003250608
@@ 5 3 -105.724890783312546
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9681 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3163 %
Double Excitation Contribution (+/-): 0.1383 % / 0.5454 %
||T1||/||T2|| : 12.0529
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 144 | | 0.891036 |
| 5 1 | 1 3 | 57 | | -0.409607 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | -0.006499 |
| 5 1 1 1 | 4 2 3 3 | 60 56 | (-) 9410 | 0.005069 |
| 5 1 1 1 | 5 2 3 3 | 61 56 | (-) 9411 | 0.007803 |
| 5 1 1 1 | 6 2 3 3 | 62 56 | (-) 9412 | -0.003890 |
| 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | -0.006706 |
| 5 1 1 1 | 26 3 2 3 | 54 57 | (-) 9574 | -0.004835 |
| 5 1 1 1 | 17 6 2 3 | 45 60 | (-) 10075 | -0.007938 |
| 5 1 1 1 | 11 8 2 3 | 39 62 | (-) 10409 | -0.007266 |
| 5 1 1 1 | 2 11 2 3 | 30 65 | (-) 10910 | 0.003583 |
| 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | 0.004336 |
| 6 1 2 1 | 2 2 1 3 | 86 56 | (-) 9436 | -0.003916 |
| 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | -0.006706 |
| 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | 0.004336 |
| 7 1 3 1 | 1 2 1 3 | 101 56 | (-) 9451 | -0.003916 |
| 1 1 5 1 | 25 1 1 2 | 141 28 | (-) 4731 | 0.003785 |
| 1 1 5 1 | 26 2 1 3 | 142 56 | (-) 9492 | 0.007797 |
| 1 1 5 1 | 27 2 1 3 | 143 56 | (-) 9493 | -0.006669 |
| 1 1 5 1 | 1 2 2 3 | 144 56 | (+) 9494 | -0.003338 |
| 1 1 5 1 | 1 2 2 3 | 144 56 | (-) 9494 | 0.008245 |
| 1 1 5 1 | 3 2 2 3 | 146 56 | (-) 9496 | -0.006032 |
| 1 1 5 1 | 5 2 2 3 | 148 56 | (-) 9498 | -0.004637 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.003787 |
| 7 2 3 2 | 16 2 1 1 | 116 83 | (-) 14056 | 0.003799 |
| 7 2 3 2 | 13 3 1 1 | 113 84 | (-) 14223 | -0.007080 |
| 7 2 3 2 | 10 4 1 1 | 110 85 | (-) 14390 | -0.004540 |
| 1 2 5 2 | 27 2 1 1 | 143 83 | (+) 14083 | 0.004812 |
| 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | 0.009330 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | -0.009315 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.016175 |
| 1 2 5 2 | 21 4 1 1 | 137 85 | (+) 14417 | -0.006218 |
| 1 2 5 2 | 21 4 1 1 | 137 85 | (-) 14417 | -0.009230 |
| 1 2 5 2 | 18 5 1 1 | 134 86 | (+) 14584 | -0.003518 |
| 1 2 5 2 | 18 5 1 1 | 134 86 | (-) 14584 | -0.005139 |
| 5 3 1 3 | 12 3 3 1 | 68 99 | (-) 16728 | 0.003799 |
| 5 3 1 3 | 9 4 3 1 | 65 100 | (-) 16895 | -0.007080 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.003787 |
| 5 3 1 3 | 6 5 3 1 | 62 101 | (-) 17062 | -0.004540 |
| 6 3 2 3 | 11 3 1 1 | 95 99 | (+) 16755 | 0.004812 |
| 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | 0.009330 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | -0.009315 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.016175 |
| 6 3 2 3 | 5 5 1 1 | 89 101 | (+) 17089 | -0.006218 |
| 6 3 2 3 | 5 5 1 1 | 89 101 | (-) 17089 | -0.009230 |
| 6 3 2 3 | 2 6 1 1 | 86 102 | (+) 17256 | -0.003518 |
| 6 3 2 3 | 2 6 1 1 | 86 102 | (-) 17256 | -0.005139 |
| 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | 0.009987 |
| 5 5 1 5 | 9 3 1 2 | 9 142 | (-) 23979 | -0.003365 |
| 5 5 1 5 | 10 3 1 2 | 10 142 | (-) 23980 | 0.006298 |
| 5 5 1 5 | 23 3 2 2 | 51 142 | (-) 24021 | -0.014727 |
| 5 5 1 5 | 24 3 2 2 | 52 142 | (-) 24022 | 0.013087 |
| 5 5 1 5 | 25 3 2 2 | 53 142 | (-) 24023 | -0.011053 |
| 5 5 1 5 | 27 3 2 2 | 55 142 | (-) 24025 | 0.011621 |
| 5 5 1 5 | 1 3 3 2 | 57 142 | (-) 24027 | 0.007633 |
| 5 5 1 5 | 11 7 2 2 | 39 146 | (-) 24689 | -0.006406 |
| 7 5 3 5 | 13 2 1 2 | 113 141 | (-) 23913 | -0.004067 |
| 7 5 3 5 | 15 9 1 2 | 115 148 | (-) 25105 | 0.007402 |
| 1 5 5 5 | 20 2 1 2 | 136 141 | (-) 23936 | 0.013094 |
| 1 5 5 5 | 24 2 1 2 | 140 141 | (-) 23940 | -0.013342 |
| 1 5 5 5 | 27 2 1 2 | 143 141 | (-) 23943 | -0.004789 |
| 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | 0.009987 |
| 1 5 5 5 | 21 2 2 2 | 164 141 | (-) 23964 | -0.003365 |
| 1 5 5 5 | 22 2 2 2 | 165 141 | (-) 23965 | 0.006298 |
| 1 5 5 5 | 17 3 1 2 | 133 142 | (+) 24103 | 0.006566 |
| 1 5 5 5 | 17 3 1 2 | 133 142 | (-) 24103 | 0.006092 |
| 1 5 5 5 | 11 5 1 2 | 127 144 | (+) 24437 | -0.008145 |
| 1 5 5 5 | 11 5 1 2 | 127 144 | (-) 24437 | -0.006129 |
| 1 5 5 5 | 8 6 1 2 | 124 145 | (+) 24604 | -0.005953 |
| 1 5 5 5 | 8 6 1 2 | 124 145 | (-) 24604 | 0.011360 |
| 1 5 5 5 | 5 7 1 2 | 121 146 | (+) 24771 | 0.005542 |
| 6 2 1 1 | 12 3 1 2 | 12 18 | (-) 30340 | -0.004231 |
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.005611 |
| 2 2 5 1 | 10 3 1 3 | 94 33 | (-) 32132 | -0.008408 |
| 2 2 5 1 | 8 4 1 3 | 92 34 | (-) 32244 | -0.003832 |
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.004480 |
| 5 1 2 2 | 1 3 1 1 | 49 48 | (+) 33797 | -0.006626 |
| 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | 0.004677 |
| 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | 0.007493 |
| 6 6 1 5 | 14 3 1 2 | 14 99 | (-) 39576 | -0.008399 |
| 5 6 2 5 | 13 2 1 2 | 61 98 | (-) 39509 | 0.006569 |
| 5 6 2 5 | 14 2 1 2 | 62 98 | (-) 39510 | -0.004162 |
| 5 6 2 5 | 28 2 1 2 | 76 98 | (+) 39524 | 0.008674 |
| 5 6 2 5 | 26 3 1 2 | 74 99 | (+) 39636 | -0.005950 |
| 5 6 2 5 | 24 4 1 2 | 72 100 | (+) 39748 | 0.004478 |
| 5 6 2 5 | 20 6 1 2 | 68 102 | (-) 39972 | 0.003845 |
| 8 6 3 5 | 2 2 1 2 | 78 98 | (+) 39526 | -0.003717 |
| 8 6 3 5 | 2 2 1 2 | 78 98 | (-) 39526 | 0.004544 |
| 2 6 5 5 | 4 2 2 2 | 103 98 | (-) 39551 | -0.004544 |
| 7 3 1 1 | 4 3 2 2 | 20 18 | (-) 43116 | -0.004231 |
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.005611 |
| 3 3 5 1 | 3 3 2 3 | 102 33 | (-) 44908 | -0.008408 |
| 3 3 5 1 | 1 4 2 3 | 100 34 | (-) 45020 | -0.003832 |
| 7 1 1 3 | 1 3 3 1 | 33 56 | (+) 47461 | -0.006626 |
| 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | 0.004677 |
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.004480 |
| 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | 0.007493 |
| 7 7 1 5 | 14 3 1 2 | 14 99 | (-) 52344 | -0.008399 |
| 5 7 3 5 | 5 2 1 2 | 61 98 | (-) 52277 | 0.006569 |
| 5 7 3 5 | 6 2 1 2 | 62 98 | (-) 52278 | -0.004162 |
| 5 7 3 5 | 20 2 1 2 | 76 98 | (-) 52292 | -0.004544 |
| 5 7 3 5 | 28 2 1 2 | 84 98 | (+) 52300 | 0.008674 |
| 5 7 3 5 | 26 3 1 2 | 82 99 | (+) 52412 | -0.005950 |
| 5 7 3 5 | 24 4 1 2 | 80 100 | (+) 52524 | 0.004478 |
| 5 7 3 5 | 20 6 1 2 | 76 102 | (-) 52748 | 0.003845 |
| 3 7 5 5 | 2 2 1 2 | 86 98 | (+) 52302 | 0.003717 |
| 3 7 5 5 | 2 2 1 2 | 86 98 | (-) 52302 | -0.004544 |
| 6 8 3 5 | 1 1 1 2 | 41 63 | (+) 58431 | -0.003717 |
| 6 8 3 5 | 16 1 1 2 | 56 63 | (+) 58446 | -0.003717 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.199315
Printed all double excitations greater than 0.003307
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4403 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6995 %
Double Excitation Contribution (+/-): 0.2659 % / 1.0346 %
||T1||/||T2|| : 8.7118
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 144 | | 0.384326 |
| 1 5 | 2 2 | 145 | | -0.456411 |
| 5 1 | 1 3 | 57 | | 0.784533 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | 0.035047 |
| 5 5 1 5 | 23 3 2 2 | 51 142 | (-) 24021 | -0.026498 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.198695
Printed all double excitations greater than 0.022808
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.2959 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7989 %
Double Excitation Contribution (+/-): 0.2472 % / 0.9539 %
||T1||/||T2|| : 9.0696
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 2 2 | 145 | | 0.873431 |
| 5 1 | 1 3 | 57 | | 0.417549 |
+-----------------------------------------------------------------------------+
| 1 5 5 5 | 17 3 1 2 | 133 142 | (-) 24103 | 0.037221 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.198795
Printed all double excitations greater than 0.021919
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54236
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5471412331 14.8884703119
2 0.6271192939 17.0647840516
3 0.9579651782 26.0675585232
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -105.850110372622524
@@ 6 2 -105.770132311860337
@@ 6 3 -105.439286427576050
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.8885 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2164 %
Double Excitation Contribution : 3.7836 %
||T1||/||T2|| : 5.0428
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 100 | | 0.949481 |
| 6 1 | 1 3 | 33 | | 0.227561 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 3 12 2 1 | 31 57 | 9551 | -0.039366 |
| 1 1 5 2 | 7 22 1 1 | 123 67 | 11343 | -0.039732 |
| 5 6 1 5 | 11 15 3 1 | 67 95 | 16047 | -0.050167 |
| 1 6 5 5 | 17 15 1 1 | 133 95 | 16113 | -0.040558 |
| 6 5 1 5 | 13 8 2 2 | 29 147 | 35713 | 0.056837 |
| 6 5 1 5 | 14 8 2 2 | 30 147 | 35714 | -0.039222 |
| 5 5 2 5 | 10 7 1 2 | 58 146 | 35628 | -0.067036 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.196180
Printed all double excitations greater than 0.038903
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 : 95.7884 %
Double Excitation Contribution : 4.2116 %
||T1||/||T2|| : 4.7691
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 100 | | -0.228968 |
| 6 1 | 1 3 | 33 | | 0.916495 |
| 6 1 | 2 3 | 34 | | -0.240562 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 19 23 1 1 | 19 68 | 11409 | -0.042327 |
| 6 1 2 2 | 13 12 1 1 | 97 57 | 9617 | -0.045769 |
| 6 1 1 1 | 9 21 3 2 | 41 48 | 24439 | -0.073298 |
| 6 1 1 1 | 12 22 1 2 | 12 49 | 24524 | 0.048262 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.195743
Printed all double excitations greater than 0.041044
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.0676 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9093 %
Double Excitation Contribution : 4.0907 %
||T1||/||T2|| : 4.8421
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 33 | | 0.236415 |
| 6 1 | 2 3 | 34 | | 0.923388 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 20 23 1 1 | 20 68 | 11410 | -0.040532 |
| 6 1 2 2 | 14 12 1 1 | 98 57 | 9618 | -0.057222 |
| 1 6 5 5 | 18 15 1 1 | 134 95 | 16114 | -0.053357 |
| 6 1 1 1 | 9 21 3 2 | 41 48 | 24439 | -0.066416 |
| 6 1 1 1 | 12 22 1 2 | 12 49 | 24524 | 0.042800 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9605
Printed all single excitations greater than 0.195867
Printed all double excitations greater than 0.040451
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108358
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5392552215 14.6738810198
2 0.5999881022 16.3265067697
3 0.9227850252 25.1102578652
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -105.857996384241218
@@ 6 2 -105.797263503579117
@@ 6 3 -105.474466580507098
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.6739 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0758 %
Double Excitation Contribution (+/-): 0.1564 % / 0.7678 %
||T1||/||T2|| : 10.3538
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 100 | | 0.914101 |
| 6 1 | 1 3 | 33 | | 0.365321 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 13 8 2 2 | 29 147 | (-) 35713 | -0.024259 |
| 5 5 2 5 | 10 7 1 2 | 58 146 | (-) 35628 | 0.033550 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.199074
Printed all double excitations greater than 0.019227
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.3265 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8169 %
Double Excitation Contribution (+/-): 0.2462 % / 0.9369 %
||T1||/||T2|| : 9.1390
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 100 | | -0.373297 |
| 6 1 | 1 3 | 33 | | 0.857423 |
| 6 1 | 2 3 | 34 | | -0.321818 |
+-----------------------------------------------------------------------------+
| 1 6 5 5 | 17 15 1 1 | 133 95 | (-) 16113 | -0.023054 |
| 6 1 1 1 | 9 21 3 2 | 41 48 | (-) 24439 | 0.026817 |
| 6 1 1 1 | 12 22 1 2 | 12 49 | (-) 24524 | -0.023716 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.198813
Printed all double excitations greater than 0.021754
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.1103 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6933 %
Double Excitation Contribution (+/-): 0.2522 % / 1.0545 %
||T1||/||T2|| : 8.6908
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 33 | | 0.329562 |
| 6 1 | 2 3 | 34 | | 0.910843 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 24 8 3 3 | 80 38 | (-) 6370 | 0.025872 |
| 6 1 1 1 | 12 22 1 2 | 12 49 | (-) 24524 | -0.032124 |
| 2 1 5 1 | 10 22 1 2 | 94 49 | (-) 24606 | 0.025906 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.198689
Printed all double excitations greater than 0.022862
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54236
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5471412332 14.8884703126
2 0.6271192939 17.0647840516
3 0.9579651782 26.0675585238
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -105.850110372594216
@@ 7 2 -105.770132311861460
@@ 7 3 -105.439286427554848
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.8885 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2164 %
Double Excitation Contribution : 3.7836 %
||T1||/||T2|| : 5.0428
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 100 | | 0.949481 |
| 7 1 | 1 3 | 33 | | 0.227561 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 4 2 1 | 31 57 | 9551 | -0.039732 |
| 1 1 5 3 | 7 14 1 1 | 123 67 | 11343 | -0.039366 |
| 5 7 1 5 | 11 15 3 1 | 67 95 | 16047 | -0.050167 |
| 1 7 5 5 | 17 15 1 1 | 133 95 | 16113 | -0.040558 |
| 7 5 1 5 | 13 8 2 2 | 29 147 | 43693 | 0.056837 |
| 7 5 1 5 | 14 8 2 2 | 30 147 | 43694 | -0.039222 |
| 5 5 3 5 | 2 7 1 2 | 58 146 | 43608 | -0.067036 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.196180
Printed all double excitations greater than 0.038903
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 : 95.7884 %
Double Excitation Contribution : 4.2116 %
||T1||/||T2|| : 4.7691
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 100 | | -0.228968 |
| 7 1 | 1 3 | 33 | | 0.916495 |
| 7 1 | 2 3 | 34 | | -0.240562 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 19 15 1 1 | 19 68 | 11409 | -0.045769 |
| 6 1 2 3 | 13 4 1 1 | 97 57 | 9617 | -0.042327 |
| 7 1 1 1 | 9 21 3 2 | 41 48 | 32419 | -0.073298 |
| 7 1 1 1 | 12 22 1 2 | 12 49 | 32504 | 0.048262 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.195743
Printed all double excitations greater than 0.041044
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.0676 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9093 %
Double Excitation Contribution : 4.0907 %
||T1||/||T2|| : 4.8421
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 33 | | 0.236415 |
| 7 1 | 2 3 | 34 | | 0.923388 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 20 15 1 1 | 20 68 | 11410 | -0.057222 |
| 6 1 2 3 | 14 4 1 1 | 98 57 | 9618 | -0.040532 |
| 1 7 5 5 | 18 15 1 1 | 134 95 | 16114 | -0.053357 |
| 7 1 1 1 | 9 21 3 2 | 41 48 | 32419 | -0.066416 |
| 7 1 1 1 | 12 22 1 2 | 12 49 | 32504 | 0.042800 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9605
Printed all single excitations greater than 0.195867
Printed all double excitations greater than 0.040451
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108358
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5392552215 14.6738810200
2 0.5999881022 16.3265067701
3 0.9227850253 25.1102578662
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -105.857996384234880
@@ 7 2 -105.797263503564210
@@ 7 3 -105.474466580471571
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.6739 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0758 %
Double Excitation Contribution (+/-): 0.1564 % / 0.7678 %
||T1||/||T2|| : 10.3538
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 100 | | 0.914101 |
| 7 1 | 1 3 | 33 | | 0.365321 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 13 8 2 2 | 29 147 | (-) 43693 | -0.024259 |
| 5 5 3 5 | 2 7 1 2 | 58 146 | (-) 43608 | 0.033550 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.199074
Printed all double excitations greater than 0.019227
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.3265 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8169 %
Double Excitation Contribution (+/-): 0.2462 % / 0.9369 %
||T1||/||T2|| : 9.1390
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 100 | | -0.373297 |
| 7 1 | 1 3 | 33 | | 0.857423 |
| 7 1 | 2 3 | 34 | | -0.321818 |
+-----------------------------------------------------------------------------+
| 1 7 5 5 | 17 15 1 1 | 133 95 | (-) 16113 | -0.023054 |
| 7 1 1 1 | 9 21 3 2 | 41 48 | (-) 32419 | 0.026817 |
| 7 1 1 1 | 12 22 1 2 | 12 49 | (-) 32504 | -0.023716 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.198813
Printed all double excitations greater than 0.021754
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.1103 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6933 %
Double Excitation Contribution (+/-): 0.2522 % / 1.0545 %
||T1||/||T2|| : 8.6908
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 33 | | 0.329562 |
| 7 1 | 2 3 | 34 | | 0.910843 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 24 8 3 3 | 80 38 | (-) 6370 | 0.025872 |
| 7 1 1 1 | 12 22 1 2 | 12 49 | (-) 32504 | -0.032124 |
| 3 1 5 1 | 10 22 1 2 | 94 49 | (-) 32586 | 0.025906 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.198689
Printed all double excitations greater than 0.022862
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 49532
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9500076183 25.8510223027
2 0.9955023483 27.0889968802
3 0.9980702700 27.1588735844
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -105.447243987499220
@@ 8 2 -105.401749257501379
@@ 8 3 -105.399181335793855
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.8510 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0959 %
Double Excitation Contribution : 3.9041 %
||T1||/||T2|| : 4.9613
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 2 | 65 | | 0.976796 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 17 12 1 1 | 17 36 | 5967 | -0.041408 |
| 1 2 5 3 | 1 3 1 1 | 117 42 | 7087 | -0.041408 |
| 1 8 5 5 | 24 5 2 1 | 167 59 | 10027 | -0.045024 |
| 8 5 1 5 | 7 11 2 2 | 15 150 | 48179 | -0.053849 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.196057
Printed all double excitations greater than 0.039518
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.0890 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8381 %
Double Excitation Contribution : 4.1619 %
||T1||/||T2|| : 4.7987
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | 0.657670 |
| 6 3 | 2 1 | 42 | | -0.209866 |
| 7 2 | 1 1 | 25 | | 0.657670 |
| 7 2 | 2 1 | 26 | | -0.209866 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 3 2 1 2 | 3 17 | 13727 | 0.008497 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | -0.010892 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | 0.014574 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | -0.013891 |
| 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | 0.015334 |
| 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.037790 |
| 6 3 1 1 | 2 3 3 3 | 34 33 | 15582 | -0.029811 |
| 6 3 1 1 | 3 3 3 3 | 35 33 | 15583 | -0.008670 |
| 6 3 1 1 | 15 4 2 3 | 31 34 | 15693 | -0.031306 |
| 6 3 1 1 | 16 4 2 3 | 32 34 | 15694 | 0.013356 |
| 6 3 1 1 | 13 5 2 3 | 29 35 | 15805 | -0.009937 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.020593 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | -0.025228 |
| 5 3 2 1 | 19 2 1 2 | 67 17 | 13791 | -0.012153 |
| 5 3 2 1 | 15 3 1 2 | 63 18 | 13901 | -0.015067 |
| 5 3 2 1 | 16 3 1 2 | 64 18 | 13902 | 0.009840 |
| 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | -0.010116 |
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | -0.009085 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | 17373 | 0.009713 |
| 2 4 5 2 | 14 4 2 1 | 113 49 | 17485 | -0.008603 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.010925 |
| 2 4 5 2 | 11 6 2 1 | 110 51 | 17710 | 0.009768 |
| 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | -0.009549 |
| 6 7 1 5 | 5 7 1 2 | 5 103 | 23533 | 0.009305 |
| 7 2 1 1 | 3 2 1 2 | 3 17 | 26495 | 0.008497 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | 0.013891 |
| 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | -0.015334 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | -0.010892 |
| 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | 0.014574 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.037790 |
| 7 2 1 1 | 2 3 3 3 | 34 33 | 28350 | -0.029811 |
| 7 2 1 1 | 3 3 3 3 | 35 33 | 28351 | -0.008670 |
| 7 2 1 1 | 15 4 2 3 | 31 34 | 28461 | -0.031306 |
| 7 2 1 1 | 16 4 2 3 | 32 34 | 28462 | 0.013356 |
| 7 2 1 1 | 13 5 2 3 | 29 35 | 28573 | -0.009937 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.020593 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | -0.025228 |
| 5 2 3 1 | 11 2 1 2 | 67 17 | 26559 | -0.012153 |
| 5 2 3 1 | 7 3 1 2 | 63 18 | 26669 | -0.015067 |
| 5 2 3 1 | 8 3 1 2 | 64 18 | 26670 | 0.009840 |
| 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | -0.010116 |
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | 0.009085 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | 31037 | 0.009713 |
| 3 1 5 2 | 13 12 1 1 | 97 57 | 31149 | -0.008603 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | 0.010925 |
| 3 1 5 2 | 10 14 1 1 | 94 59 | 31374 | -0.009768 |
| 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | -0.009549 |
| 7 6 1 5 | 5 7 1 2 | 5 103 | 36301 | 0.009305 |
| 8 1 1 1 | 7 3 1 3 | 7 57 | 41475 | -0.008262 |
| 8 1 1 1 | 8 3 1 3 | 8 57 | 41476 | 0.010565 |
| 8 1 1 1 | 2 3 2 3 | 10 57 | 41478 | -0.009148 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | -0.024274 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | 0.019877 |
| 8 1 1 1 | 3 4 1 3 | 3 58 | 41543 | -0.012651 |
| 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | -0.008224 |
| 8 1 1 1 | 6 4 1 3 | 6 58 | 41546 | 0.008634 |
| 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | -0.038733 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | -0.016676 |
| 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | 0.008695 |
| 7 1 2 1 | 10 3 1 3 | 34 57 | 41502 | 0.024031 |
| 7 1 2 1 | 11 3 1 3 | 35 57 | 41503 | 0.017815 |
| 7 1 2 1 | 12 3 1 3 | 36 57 | 41504 | -0.015875 |
| 7 1 2 1 | 15 3 1 3 | 39 57 | 41507 | 0.008542 |
| 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | 0.034452 |
| 6 1 3 1 | 5 4 1 3 | 45 58 | 41585 | -0.017247 |
| 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | 0.027110 |
| 6 1 3 1 | 8 4 1 3 | 48 58 | 41588 | -0.009056 |
| 6 1 3 1 | 9 4 1 3 | 49 58 | 41589 | 0.015651 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | -0.028690 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | 0.023448 |
| 4 1 5 1 | 4 3 1 3 | 60 57 | 41528 | -0.013404 |
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | -0.010603 |
| 8 2 1 2 | 7 13 2 1 | 15 94 | 44147 | -0.008262 |
| 8 2 1 2 | 8 13 2 1 | 16 94 | 44148 | 0.010565 |
| 8 2 1 2 | 2 13 3 1 | 18 94 | 44150 | 0.009148 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | -0.028690 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | 0.023448 |
| 8 2 1 2 | 3 14 2 1 | 11 95 | 44215 | -0.013404 |
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.010603 |
| 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | -0.038733 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | -0.016676 |
| 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | -0.008695 |
| 6 2 3 2 | 2 13 1 1 | 42 94 | 44174 | 0.024031 |
| 6 2 3 2 | 3 13 1 1 | 43 94 | 44175 | 0.017815 |
| 6 2 3 2 | 4 13 1 1 | 44 94 | 44176 | -0.015875 |
| 6 2 3 2 | 7 13 1 1 | 47 94 | 44179 | 0.008542 |
| 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | 0.034452 |
| 6 2 3 2 | 13 14 1 1 | 53 95 | 44257 | -0.017247 |
| 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | 0.027110 |
| 6 2 3 2 | 16 14 1 1 | 56 95 | 44260 | -0.009056 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | -0.024274 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | 0.019877 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | 44200 | -0.012651 |
| 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | -0.008224 |
| 4 2 5 2 | 7 13 2 1 | 71 94 | 44203 | 0.008634 |
| 4 2 5 2 | 1 14 1 1 | 57 95 | 44261 | 0.015651 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.195794
Printed all double excitations greater than 0.008160
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.1589 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5332 %
Double Excitation Contribution : 3.4668 %
||T1||/||T2|| : 5.2768
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | -0.657373 |
| 6 3 | 2 1 | 42 | | 0.220119 |
| 7 2 | 1 1 | 25 | | 0.657373 |
| 7 2 | 2 1 | 26 | | -0.220119 |
+-----------------------------------------------------------------------------+
| 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | -0.038080 |
| 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | 0.038080 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.196503
Printed all double excitations greater than 0.037239
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 98992
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9312280135 25.3400032628
2 0.9865757431 26.8460915984
3 0.9959930814 27.1023504078
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -105.466023592240305
@@ 8 2 -105.410675862629603
@@ 8 3 -105.401258524376729
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.3400 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0499 %
Double Excitation Contribution (+/-): 0.1456 % / 0.8045 %
||T1||/||T2|| : 10.2105
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 2 | 65 | | 0.934123 |
| 6 3 | 1 1 | 41 | | -0.205676 |
| 7 2 | 1 1 | 25 | | -0.205676 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 17 12 1 1 | 17 36 | (-) 5967 | -0.020058 |
| 1 2 5 3 | 1 3 1 1 | 117 42 | (-) 7087 | -0.020058 |
| 8 5 1 5 | 7 11 2 2 | 15 150 | (-) 48179 | 0.026437 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.199048
Printed all double excitations greater than 0.019495
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.8461 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8828 %
Double Excitation Contribution (+/-): 0.2610 % / 0.8562 %
||T1||/||T2|| : 9.4080
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 2 | 65 | | 0.328237 |
| 6 3 | 1 1 | 41 | | 0.619282 |
| 6 3 | 2 1 | 42 | | -0.231614 |
| 7 2 | 1 1 | 25 | | 0.619282 |
| 7 2 | 2 1 | 26 | | -0.231614 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 27 8 1 3 | 27 24 | (-) 3937 | 0.004505 |
| 5 3 1 2 | 17 12 1 1 | 17 36 | (-) 5967 | -0.006905 |
| 1 3 5 2 | 1 11 1 1 | 117 35 | (-) 5897 | 0.004791 |
| 5 2 1 3 | 19 3 2 1 | 47 42 | (-) 7017 | 0.004791 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.007900 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | -0.005740 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.006268 |
| 1 2 5 3 | 1 3 1 1 | 117 42 | (-) 7087 | -0.006905 |
| 1 8 5 5 | 24 5 2 1 | 167 59 | (-) 10027 | -0.005828 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | 0.007824 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | -0.007455 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | 0.004913 |
| 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | -0.006791 |
| 6 3 1 1 | 12 3 1 2 | 12 18 | (-) 13850 | -0.005628 |
| 6 3 1 1 | 2 3 3 3 | 34 33 | (-) 15582 | 0.004865 |
| 6 3 1 1 | 15 4 2 3 | 31 34 | (-) 15693 | -0.011754 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | (+) 13790 | -0.004261 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.009529 |
| 5 3 2 1 | 19 2 1 2 | 67 17 | (-) 13791 | 0.005380 |
| 5 3 2 1 | 15 3 1 2 | 63 18 | (+) 13901 | 0.004261 |
| 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | 0.004689 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | 0.006923 |
| 2 3 5 1 | 10 3 1 3 | 94 33 | (-) 15642 | -0.007151 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | -0.010844 |
| 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | -0.009565 |
| 2 4 5 2 | 6 8 2 1 | 105 53 | (+) 17933 | -0.004971 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.005754 |
| 5 1 2 3 | 12 23 1 1 | 60 76 | (-) 20510 | -0.005241 |
| 6 7 1 5 | 13 3 1 2 | 13 99 | (-) 23085 | -0.004642 |
| 6 7 1 5 | 9 5 1 2 | 9 101 | (-) 23309 | -0.004270 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | -0.004913 |
| 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | 0.006791 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | 0.007824 |
| 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.007455 |
| 7 2 1 1 | 7 3 3 2 | 39 18 | (-) 26645 | -0.005628 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | 0.006923 |
| 7 2 1 1 | 2 3 3 3 | 34 33 | (-) 28350 | 0.004865 |
| 7 2 1 1 | 7 4 1 3 | 7 34 | (-) 28437 | -0.007151 |
| 7 2 1 1 | 15 4 2 3 | 31 34 | (-) 28461 | -0.011754 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.009529 |
| 5 2 3 1 | 11 2 1 2 | 67 17 | (-) 26559 | 0.005380 |
| 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | 0.004689 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.005754 |
| 7 1 1 2 | 2 4 1 1 | 2 49 | (-) 30142 | -0.005241 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | -0.010844 |
| 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | -0.009565 |
| 3 1 5 2 | 5 16 1 1 | 89 61 | (+) 31597 | -0.004971 |
| 7 6 1 5 | 13 3 1 2 | 13 99 | (-) 35853 | -0.004642 |
| 7 6 1 5 | 9 5 1 2 | 9 101 | (-) 36077 | -0.004270 |
| 8 1 1 1 | 7 3 1 3 | 7 57 | (+) 41475 | -0.004349 |
| 8 1 1 1 | 8 3 1 3 | 8 57 | (-) 41476 | -0.004895 |
| 8 1 1 1 | 2 3 2 3 | 10 57 | (-) 41478 | 0.004359 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.010985 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | -0.008848 |
| 8 1 1 1 | 3 4 1 3 | 3 58 | (-) 41543 | 0.005913 |
| 7 1 2 1 | 7 3 1 3 | 31 57 | (+) 41499 | -0.013903 |
| 7 1 2 1 | 7 3 1 3 | 31 57 | (-) 41499 | 0.017923 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | (+) 41500 | -0.005633 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | 0.007921 |
| 7 1 2 1 | 10 3 1 3 | 34 57 | (+) 41502 | 0.008643 |
| 7 1 2 1 | 10 3 1 3 | 34 57 | (-) 41502 | -0.011307 |
| 7 1 2 1 | 11 3 1 3 | 35 57 | (+) 41503 | 0.006964 |
| 7 1 2 1 | 11 3 1 3 | 35 57 | (-) 41503 | -0.008177 |
| 7 1 2 1 | 12 3 1 3 | 36 57 | (+) 41504 | -0.005192 |
| 7 1 2 1 | 12 3 1 3 | 36 57 | (-) 41504 | 0.007516 |
| 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | -0.015832 |
| 6 1 3 1 | 5 4 1 3 | 45 58 | (-) 41585 | 0.008323 |
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | -0.012336 |
| 6 1 3 1 | 8 4 1 3 | 48 58 | (-) 41588 | 0.004559 |
| 6 1 3 1 | 9 4 1 3 | 49 58 | (-) 41589 | -0.007161 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.012890 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | -0.010418 |
| 4 1 5 1 | 4 3 1 3 | 60 57 | (-) 41528 | 0.006379 |
| 4 1 5 1 | 6 3 1 3 | 62 57 | (-) 41530 | 0.004776 |
| 8 2 1 2 | 7 13 2 1 | 15 94 | (+) 44147 | -0.004349 |
| 8 2 1 2 | 8 13 2 1 | 16 94 | (-) 44148 | -0.004895 |
| 8 2 1 2 | 2 13 3 1 | 18 94 | (-) 44150 | -0.004359 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.012890 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | -0.010418 |
| 8 2 1 2 | 3 14 2 1 | 11 95 | (-) 44215 | 0.006379 |
| 8 2 1 2 | 5 14 2 1 | 13 95 | (-) 44217 | 0.004776 |
| 7 2 2 2 | 15 13 1 1 | 39 94 | (+) 44171 | -0.013903 |
| 7 2 2 2 | 15 13 1 1 | 39 94 | (-) 44171 | 0.017923 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | (+) 44172 | -0.005633 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | 0.007921 |
| 6 2 3 2 | 2 13 1 1 | 42 94 | (+) 44174 | 0.008643 |
| 6 2 3 2 | 2 13 1 1 | 42 94 | (-) 44174 | -0.011307 |
| 6 2 3 2 | 3 13 1 1 | 43 94 | (+) 44175 | 0.006964 |
| 6 2 3 2 | 3 13 1 1 | 43 94 | (-) 44175 | -0.008177 |
| 6 2 3 2 | 4 13 1 1 | 44 94 | (+) 44176 | -0.005192 |
| 6 2 3 2 | 4 13 1 1 | 44 94 | (-) 44176 | 0.007516 |
| 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | -0.015832 |
| 6 2 3 2 | 13 14 1 1 | 53 95 | (-) 44257 | 0.008323 |
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | -0.012336 |
| 6 2 3 2 | 16 14 1 1 | 56 95 | (-) 44260 | 0.004559 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.007900 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.010985 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | 0.005740 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | -0.008848 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | -0.006268 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | (-) 44200 | 0.005913 |
| 4 2 5 2 | 1 14 1 1 | 57 95 | (-) 44261 | -0.007161 |
| 8 5 1 5 | 7 11 2 2 | 15 150 | (-) 48179 | 0.009949 |
| 8 5 1 5 | 3 11 3 2 | 19 150 | (-) 48183 | -0.005808 |
| 7 5 2 5 | 4 12 1 2 | 28 151 | (-) 48264 | -0.005920 |
| 7 5 2 5 | 5 12 1 2 | 29 151 | (-) 48265 | 0.004682 |
| 7 5 2 5 | 8 12 1 2 | 32 151 | (-) 48268 | 0.004257 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9945
Printed all single excitations greater than 0.198880
Printed all double excitations greater than 0.004228
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.1024 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6134 %
Double Excitation Contribution (+/-): 0.3091 % / 1.0776 %
||T1||/||T2|| : 8.4331
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | -0.663298 |
| 6 3 | 2 1 | 42 | | 0.225525 |
| 7 2 | 1 1 | 25 | | 0.663298 |
| 7 2 | 2 1 | 26 | | -0.225525 |
+-----------------------------------------------------------------------------+
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.008546 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | -0.006212 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.007244 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.005237 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | 0.007296 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | -0.005237 |
| 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | 0.007296 |
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | 0.020627 |
| 6 3 1 1 | 2 3 3 3 | 34 33 | (-) 15582 | -0.016211 |
| 6 3 1 1 | 15 4 2 3 | 31 34 | (-) 15693 | -0.017177 |
| 6 3 1 1 | 16 4 2 3 | 32 34 | (-) 15694 | 0.008101 |
| 6 3 1 1 | 13 5 2 3 | 29 35 | (-) 15805 | -0.005261 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | (+) 13789 | -0.009231 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | 0.010622 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | (+) 13790 | 0.008447 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | -0.012945 |
| 5 3 2 1 | 19 2 1 2 | 67 17 | (-) 13791 | -0.006173 |
| 5 3 2 1 | 15 3 1 2 | 63 18 | (+) 13901 | 0.008447 |
| 5 3 2 1 | 15 3 1 2 | 63 18 | (-) 13901 | -0.007786 |
| 5 3 2 1 | 16 3 1 2 | 64 18 | (-) 13902 | 0.005422 |
| 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | -0.005176 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | -0.012145 |
| 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | -0.010687 |
| 2 4 5 2 | 6 8 2 1 | 105 53 | (+) 17933 | -0.005592 |
| 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | -0.005660 |
| 6 7 1 5 | 5 7 1 2 | 5 103 | (-) 23533 | 0.004908 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | -0.005237 |
| 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | 0.007296 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | 0.005237 |
| 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.007296 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.020627 |
| 7 2 1 1 | 2 3 3 3 | 34 33 | (-) 28350 | 0.016211 |
| 7 2 1 1 | 15 4 2 3 | 31 34 | (-) 28461 | 0.017177 |
| 7 2 1 1 | 16 4 2 3 | 32 34 | (-) 28462 | -0.008101 |
| 7 2 1 1 | 13 5 2 3 | 29 35 | (-) 28573 | 0.005261 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.010622 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.012945 |
| 5 2 3 1 | 11 2 1 2 | 67 17 | (-) 26559 | 0.006173 |
| 5 2 3 1 | 7 3 1 2 | 63 18 | (-) 26669 | 0.007786 |
| 5 2 3 1 | 8 3 1 2 | 64 18 | (-) 26670 | -0.005422 |
| 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | 0.005176 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | 0.012145 |
| 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | 0.010687 |
| 3 1 5 2 | 5 16 1 1 | 89 61 | (+) 31597 | 0.005592 |
| 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | 0.005660 |
| 7 6 1 5 | 5 7 1 2 | 5 103 | (-) 36301 | -0.004908 |
| 8 1 1 1 | 8 3 1 3 | 8 57 | (-) 41476 | -0.005301 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.012222 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | -0.010037 |
| 8 1 1 1 | 3 4 1 3 | 3 58 | (-) 41543 | 0.006295 |
| 7 1 2 1 | 7 3 1 3 | 31 57 | (+) 41499 | -0.015221 |
| 7 1 2 1 | 7 3 1 3 | 31 57 | (-) 41499 | 0.019453 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | (+) 41500 | -0.006095 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | 0.008488 |
| 7 1 2 1 | 10 3 1 3 | 34 57 | (+) 41502 | 0.009369 |
| 7 1 2 1 | 10 3 1 3 | 34 57 | (-) 41502 | -0.012148 |
| 7 1 2 1 | 11 3 1 3 | 35 57 | (+) 41503 | 0.007641 |
| 7 1 2 1 | 11 3 1 3 | 35 57 | (-) 41503 | -0.008878 |
| 7 1 2 1 | 12 3 1 3 | 36 57 | (+) 41504 | -0.005613 |
| 7 1 2 1 | 12 3 1 3 | 36 57 | (-) 41504 | 0.008012 |
| 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | -0.017414 |
| 6 1 3 1 | 5 4 1 3 | 45 58 | (-) 41585 | 0.008729 |
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | -0.013653 |
| 6 1 3 1 | 9 4 1 3 | 49 58 | (-) 41589 | -0.007913 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.013897 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | -0.011210 |
| 4 1 5 1 | 4 3 1 3 | 60 57 | (-) 41528 | 0.006814 |
| 4 1 5 1 | 6 3 1 3 | 62 57 | (-) 41530 | 0.005141 |
| 8 2 1 2 | 8 13 2 1 | 16 94 | (-) 44148 | 0.005301 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | -0.013897 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | 0.011210 |
| 8 2 1 2 | 3 14 2 1 | 11 95 | (-) 44215 | -0.006814 |
| 8 2 1 2 | 5 14 2 1 | 13 95 | (-) 44217 | -0.005141 |
| 7 2 2 2 | 15 13 1 1 | 39 94 | (+) 44171 | 0.015221 |
| 7 2 2 2 | 15 13 1 1 | 39 94 | (-) 44171 | -0.019453 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | (+) 44172 | 0.006095 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | -0.008488 |
| 6 2 3 2 | 2 13 1 1 | 42 94 | (+) 44174 | -0.009369 |
| 6 2 3 2 | 2 13 1 1 | 42 94 | (-) 44174 | 0.012148 |
| 6 2 3 2 | 3 13 1 1 | 43 94 | (+) 44175 | -0.007641 |
| 6 2 3 2 | 3 13 1 1 | 43 94 | (-) 44175 | 0.008878 |
| 6 2 3 2 | 4 13 1 1 | 44 94 | (+) 44176 | 0.005613 |
| 6 2 3 2 | 4 13 1 1 | 44 94 | (-) 44176 | -0.008012 |
| 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | 0.017414 |
| 6 2 3 2 | 13 14 1 1 | 53 95 | (-) 44257 | -0.008729 |
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | 0.013653 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | 0.008546 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | -0.012222 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | -0.006212 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | 0.010037 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | 0.007244 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | (-) 44200 | -0.006295 |
| 4 2 5 2 | 1 14 1 1 | 57 95 | (-) 44261 | 0.007913 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9956
Printed all single excitations greater than 0.198609
Printed all double excitations greater than 0.004710
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 167
Number of t2 amplitudes : 59442
Total number of amplitudes in ccsd : 59609
Iter. 1: Coupled cluster RSTAR energy : -106.3972516057546187
Iter. 1: Coupled cluster CC3 energy : -106.4066491737846718
Iter. 2: Coupled cluster CC3 energy : -106.4067635068227560
Iter. 3: Coupled cluster CC3 energy : -106.4068979158165718
Iter. 4: Coupled cluster CC3 energy : -106.4069128855195459
Iter. 5: Coupled cluster CC3 energy : -106.4069073114446269
Iter. 6: Coupled cluster CC3 energy : -106.4069077192953614
Iter. 7: Coupled cluster CC3 energy : -106.4069078882556028
Iter. 8: Coupled cluster CC3 energy : -106.4069078552054037
Iter. 9: Coupled cluster CC3 energy : -106.4069078580895678
CC3 energy converged to within 0.10D-07 is -106.406907858090
Final 2-norm of the CC vector function: 1.48714105D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -105.9626990870
Total RSTAR energy: -106.3972516058
Total CC3 energy: -106.4069078581
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 59609
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.715646
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5885660476 16.0156968540
2 0.6096652714 16.5898359385
3 0.7121085357 19.3774589636
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -105.818341810496065
@@ 1 2 -105.797242586729098
@@ 1 3 -105.694799322408173
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0157 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5612 %
Double Excitation Contribution : 4.4388 %
||T1||/||T2|| : 4.6399
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 140 | | 0.958163 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 140 55 | 9785 | -0.084231 |
| 5 5 5 5 | 1 1 2 2 | 140 140 | 9870 | 0.075127 |
| 6 5 2 1 | 2 1 1 3 | 86 57 | 32881 | -0.046354 |
| 7 5 3 1 | 2 1 1 3 | 102 57 | 34377 | -0.046354 |
| 1 5 5 1 | 1 1 2 3 | 144 57 | 39522 | -0.046733 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.195511
Printed all double excitations greater than 0.042137
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5898 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5434 %
Double Excitation Contribution : 5.4566 %
||T1||/||T2|| : 4.1625
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.950995 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.090088 |
| 5 1 5 1 | 1 1 2 3 | 140 55 | 9785 | 0.076845 |
| 1 6 5 2 | 1 2 2 1 | 144 86 | 39551 | -0.048014 |
| 1 7 5 3 | 1 2 2 1 | 144 102 | 39567 | -0.048014 |
| 1 1 5 5 | 1 1 2 2 | 144 144 | 39609 | -0.048039 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9619
Printed all single excitations greater than 0.194467
Printed all double excitations greater than 0.046719
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.3775 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0116 %
Double Excitation Contribution : 5.9884 %
||T1||/||T2|| : 3.9622
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.935930 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.108708 |
| 1 1 1 1 | 5 2 3 3 | 59 56 | 1767 | 0.050504 |
| 5 1 5 1 | 1 2 2 3 | 140 56 | 9786 | 0.071938 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9463
Printed all single excitations greater than 0.193919
Printed all double excitations greater than 0.048942
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= 0.712109
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.588561 16.015569
2 0.609660 16.589685
3 0.712111 19.377520
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 -105.694797093167850
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0156 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5612 %
Double Excitation Contribution : 4.4388 %
||T1||/||T2|| : 4.6399
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 140 | | 0.958163 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 140 55 | 9785 | -0.084231 |
| 5 5 5 5 | 1 1 2 2 | 140 140 | 9870 | 0.075127 |
| 6 5 2 1 | 2 1 1 3 | 86 57 | 32881 | -0.046355 |
| 7 5 3 1 | 2 1 1 3 | 102 57 | 34377 | -0.046355 |
| 1 5 5 1 | 1 1 2 3 | 144 57 | 39522 | -0.046733 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.195511
Printed all double excitations greater than 0.042137
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5897 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5434 %
Double Excitation Contribution : 5.4566 %
||T1||/||T2|| : 4.1625
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.950998 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.090089 |
| 5 1 5 1 | 1 1 2 3 | 140 55 | 9785 | 0.076841 |
| 1 6 5 2 | 1 2 2 1 | 144 86 | 39551 | -0.048015 |
| 1 7 5 3 | 1 2 2 1 | 144 102 | 39567 | -0.048015 |
| 1 1 5 5 | 1 1 2 2 | 144 144 | 39609 | -0.048039 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9619
Printed all single excitations greater than 0.194467
Printed all double excitations greater than 0.046719
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.3775 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0131 %
Double Excitation Contribution : 5.9869 %
||T1||/||T2|| : 3.9627
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.935937 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.108687 |
| 1 1 1 1 | 5 2 3 3 | 59 56 | 1767 | 0.050501 |
| 5 1 5 1 | 1 2 2 3 | 140 56 | 9786 | 0.071925 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9463
Printed all single excitations greater than 0.193921
Printed all double excitations greater than 0.048936
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= 0.609660
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.588528 16.014652
2 0.609690 16.590512
Converged root to diff. -0.000030 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -105.797217756738846
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0147 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5931 %
Double Excitation Contribution : 4.4069 %
||T1||/||T2|| : 4.6574
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 140 | | 0.958384 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 140 55 | 9785 | -0.083731 |
| 5 5 5 5 | 1 1 2 2 | 140 140 | 9870 | 0.074670 |
| 6 5 2 1 | 2 1 1 3 | 86 57 | 32881 | -0.046204 |
| 7 5 3 1 | 2 1 1 3 | 102 57 | 34377 | -0.046204 |
| 1 5 5 1 | 1 1 2 3 | 144 57 | 39522 | -0.046639 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.195543
Printed all double excitations greater than 0.041985
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5905 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5900 %
Double Excitation Contribution : 5.4100 %
||T1||/||T2|| : 4.1814
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.951349 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.089364 |
| 5 1 5 1 | 1 1 2 3 | 140 55 | 9785 | 0.076056 |
| 1 6 5 2 | 1 2 2 1 | 144 86 | 39551 | -0.047911 |
| 1 7 5 3 | 1 2 2 1 | 144 102 | 39567 | -0.047911 |
| 1 1 5 5 | 1 1 2 2 | 144 144 | 39609 | -0.047892 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.194515
Printed all double excitations greater than 0.046519
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.588528
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.588522 16.014497
Converged root to diff. 0.000006 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -105.818385898463049
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0145 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5989 %
Double Excitation Contribution : 4.4011 %
||T1||/||T2|| : 4.6606
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 140 | | 0.958413 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 140 55 | 9785 | -0.083638 |
| 5 5 5 5 | 1 1 2 2 | 140 140 | 9870 | 0.074594 |
| 6 5 2 1 | 2 1 1 3 | 86 57 | 32881 | -0.046176 |
| 7 5 3 1 | 2 1 1 3 | 102 57 | 34377 | -0.046176 |
| 1 5 5 1 | 1 1 2 3 | 144 57 | 39522 | -0.046609 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.195549
Printed all double excitations greater than 0.041958
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 119051
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.701799
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5230372619 14.2325678896
2 0.5953460710 16.2001906749
3 0.6991391954 19.0245452609
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -105.883870596191230
@@ 1 2 -105.811561787126280
@@ 1 3 -105.707768662738488
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2326 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1406 %
Double Excitation Contribution (+/-): 0.2878 % / 0.5717 %
||T1||/||T2|| : 10.7405
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | -0.647745 |
| 5 5 | 1 2 | 140 | | 0.726263 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 140 55 | (+) 9785 | -0.029358 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.199139
Printed all double excitations greater than 0.018541
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2002 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1895 %
Double Excitation Contribution (+/-): 0.4275 % / 1.3830 %
||T1||/||T2|| : 7.3644
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.720690 |
| 1 1 | 2 3 | 56 | | -0.241564 |
| 5 5 | 1 2 | 140 | | 0.626926 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 140 55 | (-) 9785 | 0.053649 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.198181
Printed all double excitations greater than 0.026911
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.0245 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2123 %
Double Excitation Contribution (+/-): 0.4031 % / 1.3846 %
||T1||/||T2|| : 7.4120
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.944220 |
| 5 5 | 1 2 | 140 | | 0.214736 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.041888 |
| 5 1 5 1 | 1 2 2 3 | 140 56 | (-) 9786 | 0.042558 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.198204
Printed all double excitations greater than 0.026741
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= 0.699139
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.523033 14.232450
2 0.595339 16.200003
3 0.699132 19.024356
Converged root to diff. 0.000007 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -105.707775621653298
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2325 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1406 %
Double Excitation Contribution (+/-): 0.2878 % / 0.5717 %
||T1||/||T2|| : 10.7405
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | -0.647748 |
| 5 5 | 1 2 | 140 | | 0.726261 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 140 55 | (+) 9785 | -0.029358 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.199139
Printed all double excitations greater than 0.018541
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2000 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1895 %
Double Excitation Contribution (+/-): 0.4275 % / 1.3830 %
||T1||/||T2|| : 7.3644
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.720689 |
| 1 1 | 2 3 | 56 | | -0.241566 |
| 5 5 | 1 2 | 140 | | 0.626926 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 140 55 | (-) 9785 | 0.053649 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.198181
Printed all double excitations greater than 0.026911
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.0244 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2123 %
Double Excitation Contribution (+/-): 0.4031 % / 1.3846 %
||T1||/||T2|| : 7.4120
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.944221 |
| 5 5 | 1 2 | 140 | | 0.214733 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.041888 |
| 5 1 5 1 | 1 2 2 3 | 140 56 | (-) 9786 | 0.042558 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.198204
Printed all double excitations greater than 0.026741
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= 0.595339
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.522974 14.230852
2 0.595364 16.200687
Converged root to diff. -0.000025 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -105.811543548512162
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2309 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1460 %
Double Excitation Contribution (+/-): 0.2849 % / 0.5691 %
||T1||/||T2|| : 10.7748
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | -0.647622 |
| 5 5 | 1 2 | 140 | | 0.726419 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 140 55 | (+) 9785 | -0.029109 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.199144
Printed all double excitations greater than 0.018482
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2007 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2052 %
Double Excitation Contribution (+/-): 0.4240 % / 1.3708 %
||T1||/||T2|| : 7.3971
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.721015 |
| 1 1 | 2 3 | 56 | | -0.241652 |
| 5 5 | 1 2 | 140 | | 0.626644 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 140 55 | (-) 9785 | 0.053206 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.198197
Printed all double excitations greater than 0.026794
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.522974
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.522937 14.229831
Converged root to diff. 0.000038 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -105.883971161201160
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2298 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1495 %
Double Excitation Contribution (+/-): 0.2830 % / 0.5675 %
||T1||/||T2|| : 10.7971
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | -0.647635 |
| 5 5 | 1 2 | 140 | | 0.726436 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 140 55 | (+) 9785 | -0.028937 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.199148
Printed all double excitations greater than 0.018444
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54244
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.954953
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5863055744 15.9541862489
2 0.6131900676 16.6857505232
3 0.9527689481 25.9261619101
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -105.820602283707629
@@ 2 2 -105.793717790488785
@@ 2 3 -105.454138909989098
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.9542 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1354 %
Double Excitation Contribution : 5.8646 %
||T1||/||T2|| : 4.0064
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.910685 |
| 6 5 | 1 2 | 97 | | 0.320023 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.107104 |
| 6 1 5 1 | 14 19 2 2 | 110 46 | 5150 | 0.071567 |
| 1 5 2 5 | 26 5 1 2 | 71 144 | 16087 | -0.050601 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.194047
Printed all double excitations greater than 0.048434
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6858 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2763 %
Double Excitation Contribution : 4.7237 %
||T1||/||T2|| : 4.4911
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | -0.312000 |
| 6 5 | 1 2 | 97 | | 0.907441 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 14 6 3 2 | 44 145 | 16172 | 0.066914 |
| 2 5 1 5 | 15 6 3 2 | 45 145 | 16173 | -0.046666 |
| 1 5 2 5 | 26 5 1 2 | 71 144 | 16087 | -0.064558 |
| 5 5 2 1 | 6 21 1 2 | 54 49 | 32070 | -0.050248 |
| 5 5 2 1 | 22 21 1 2 | 70 49 | 32086 | -0.047210 |
| 2 5 5 1 | 13 21 2 2 | 112 49 | 32128 | -0.049459 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.195219
Printed all double excitations greater than 0.043468
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.9262 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3635 %
Double Excitation Contribution : 5.6365 %
||T1||/||T2|| : 4.0916
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | -0.439133 |
| 6 5 | 2 2 | 98 | | 0.838732 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 14 6 3 2 | 44 145 | 16172 | 0.096159 |
| 1 5 2 5 | 26 5 1 2 | 71 144 | 16087 | -0.063786 |
| 2 5 5 1 | 11 22 2 2 | 110 50 | 32240 | -0.063871 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9559
Printed all single excitations greater than 0.194282
Printed all double excitations greater than 0.047483
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= 0.952769
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.586304 15.954132
2 0.613189 16.685709
3 0.952769 25.926171
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -105.454138558833861
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.9541 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1355 %
Double Excitation Contribution : 5.8645 %
||T1||/||T2|| : 4.0064
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.910679 |
| 6 5 | 1 2 | 97 | | 0.320043 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.107103 |
| 6 1 5 1 | 14 19 2 2 | 110 46 | 5150 | 0.071567 |
| 1 5 2 5 | 26 5 1 2 | 71 144 | 16087 | -0.050602 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.194047
Printed all double excitations greater than 0.048434
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6857 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2763 %
Double Excitation Contribution : 4.7237 %
||T1||/||T2|| : 4.4911
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | -0.311999 |
| 6 5 | 1 2 | 97 | | 0.907441 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 14 6 3 2 | 44 145 | 16172 | 0.066914 |
| 2 5 1 5 | 15 6 3 2 | 45 145 | 16173 | -0.046666 |
| 1 5 2 5 | 26 5 1 2 | 71 144 | 16087 | -0.064558 |
| 5 5 2 1 | 6 21 1 2 | 54 49 | 32070 | -0.050248 |
| 5 5 2 1 | 22 21 1 2 | 70 49 | 32086 | -0.047210 |
| 2 5 5 1 | 13 21 2 2 | 112 49 | 32128 | -0.049459 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.195219
Printed all double excitations greater than 0.043468
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.9262 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3635 %
Double Excitation Contribution : 5.6365 %
||T1||/||T2|| : 4.0916
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | -0.439133 |
| 6 5 | 2 2 | 98 | | 0.838733 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 14 6 3 2 | 44 145 | 16172 | 0.096158 |
| 1 5 2 5 | 26 5 1 2 | 71 144 | 16087 | -0.063785 |
| 2 5 5 1 | 11 22 2 2 | 110 50 | 32240 | -0.063871 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9559
Printed all single excitations greater than 0.194282
Printed all double excitations greater than 0.047483
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= 0.613189
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.586302 15.954092
2 0.613158 16.684873
Converged root to diff. 0.000031 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -105.793750035406603
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.9541 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3045 %
Double Excitation Contribution : 5.6955 %
||T1||/||T2|| : 4.0691
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.909715 |
| 6 5 | 1 2 | 97 | | 0.325419 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.104034 |
| 6 1 5 1 | 14 19 2 2 | 110 46 | 5150 | 0.069509 |
| 1 5 2 5 | 26 5 1 2 | 71 144 | 16087 | -0.049836 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.194221
Printed all double excitations greater than 0.047731
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6849 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3868 %
Double Excitation Contribution : 4.6132 %
||T1||/||T2|| : 4.5472
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | -0.314454 |
| 6 5 | 1 2 | 97 | | 0.907237 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 14 6 3 2 | 44 145 | 16172 | 0.065489 |
| 2 5 1 5 | 15 6 3 2 | 45 145 | 16173 | -0.046108 |
| 1 5 2 5 | 26 5 1 2 | 71 144 | 16087 | -0.062911 |
| 5 5 2 1 | 6 21 1 2 | 54 49 | 32070 | -0.049784 |
| 5 5 2 1 | 22 21 1 2 | 70 49 | 32086 | -0.046746 |
| 2 5 5 1 | 13 21 2 2 | 112 49 | 32128 | -0.048629 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.195332
Printed all double excitations greater than 0.042957
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.586302
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.586303 15.954114
Converged root to diff. -0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -105.820604929989400
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.9541 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3155 %
Double Excitation Contribution : 5.6845 %
||T1||/||T2|| : 4.0733
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.909767 |
| 6 5 | 1 2 | 97 | | 0.325444 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.103847 |
| 6 1 5 1 | 14 19 2 2 | 110 46 | 5150 | 0.069385 |
| 1 5 2 5 | 26 5 1 2 | 71 144 | 16087 | -0.049762 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.194232
Printed all double excitations greater than 0.047684
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108376
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.889370
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5414933309 14.7347830743
2 0.5902080572 16.0603782096
3 0.8880604066 24.1653529267
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -105.865414527188747
@@ 2 2 -105.816699800841604
@@ 2 3 -105.518847451451691
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7348 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9601 %
Double Excitation Contribution (+/-): 0.1999 % / 0.8400 %
||T1||/||T2|| : 9.7549
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.471169 |
| 6 5 | 1 2 | 97 | | 0.827633 |
| 6 5 | 2 2 | 98 | | -0.269668 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 14 6 3 2 | 44 145 | (-) 16172 | -0.020728 |
| 1 5 2 5 | 26 5 1 2 | 71 144 | (-) 16087 | 0.024128 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.198957
Printed all double excitations greater than 0.020396
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0604 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2651 %
Double Excitation Contribution (+/-): 0.3961 % / 1.3387 %
||T1||/||T2|| : 7.5261
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.858915 |
| 6 5 | 1 2 | 97 | | -0.443906 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | 0.036543 |
| 6 1 5 1 | 14 19 2 2 | 110 46 | (-) 5150 | -0.034696 |
| 1 5 2 5 | 26 5 1 2 | 71 144 | (-) 16087 | -0.027614 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.198258
Printed all double excitations greater than 0.026343
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.1654 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5290 %
Double Excitation Contribution (+/-): 0.3035 % / 1.1675 %
||T1||/||T2|| : 8.1841
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 97 | | 0.317837 |
| 6 5 | 2 2 | 98 | | 0.911418 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 26 5 1 2 | 71 144 | (+) 16087 | -0.028371 |
| 1 5 2 5 | 26 5 1 2 | 71 144 | (-) 16087 | 0.048463 |
| 5 5 2 1 | 6 23 1 2 | 54 51 | (-) 32298 | 0.035790 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.198524
Printed all double excitations greater than 0.024257
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= 0.888060
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.541491 14.734719
2 0.590205 16.060282
3 0.888059 24.165309
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -105.518849065168467
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7347 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9600 %
Double Excitation Contribution (+/-): 0.1999 % / 0.8400 %
||T1||/||T2|| : 9.7549
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.471179 |
| 6 5 | 1 2 | 97 | | 0.827629 |
| 6 5 | 2 2 | 98 | | -0.269663 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 14 6 3 2 | 44 145 | (-) 16172 | -0.020728 |
| 1 5 2 5 | 26 5 1 2 | 71 144 | (-) 16087 | 0.024128 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.198957
Printed all double excitations greater than 0.020396
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0603 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2652 %
Double Excitation Contribution (+/-): 0.3961 % / 1.3387 %
||T1||/||T2|| : 7.5261
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.858907 |
| 6 5 | 1 2 | 97 | | -0.443920 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | 0.036542 |
| 6 1 5 1 | 14 19 2 2 | 110 46 | (-) 5150 | -0.034696 |
| 1 5 2 5 | 26 5 1 2 | 71 144 | (-) 16087 | -0.027615 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.198258
Printed all double excitations greater than 0.026343
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.1653 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5290 %
Double Excitation Contribution (+/-): 0.3035 % / 1.1675 %
||T1||/||T2|| : 8.1841
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 97 | | 0.317831 |
| 6 5 | 2 2 | 98 | | 0.911420 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 26 5 1 2 | 71 144 | (+) 16087 | -0.028371 |
| 1 5 2 5 | 26 5 1 2 | 71 144 | (-) 16087 | 0.048463 |
| 5 5 2 1 | 6 23 1 2 | 54 51 | (-) 32298 | 0.035790 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.198524
Printed all double excitations greater than 0.024257
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= 0.590205
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.541347 14.730813
2 0.590253 16.061599
Converged root to diff. -0.000048 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -105.816654952475048
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7308 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9789 %
Double Excitation Contribution (+/-): 0.1955 % / 0.8255 %
||T1||/||T2|| : 9.8457
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.471336 |
| 6 5 | 1 2 | 97 | | 0.827748 |
| 6 5 | 2 2 | 98 | | -0.269377 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 14 6 3 2 | 44 145 | (-) 16172 | -0.020398 |
| 1 5 2 5 | 26 5 1 2 | 71 144 | (-) 16087 | 0.023685 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.198976
Printed all double excitations greater than 0.020209
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0616 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3080 %
Double Excitation Contribution (+/-): 0.3864 % / 1.3056 %
||T1||/||T2|| : 7.6223
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.858856 |
| 6 5 | 1 2 | 97 | | -0.444533 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | 0.035635 |
| 6 1 5 1 | 14 19 2 2 | 110 46 | (-) 5150 | -0.033862 |
| 1 5 2 5 | 26 5 1 2 | 71 144 | (-) 16087 | -0.027063 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.198301
Printed all double excitations greater than 0.026016
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.541347
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.541328 14.730276
Converged root to diff. 0.000020 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -105.865580161705140
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7303 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9813 %
Double Excitation Contribution (+/-): 0.1949 % / 0.8237 %
||T1||/||T2|| : 9.8573
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.471374 |
| 6 5 | 1 2 | 97 | | 0.827758 |
| 6 5 | 2 2 | 98 | | -0.269332 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 14 6 3 2 | 44 145 | (-) 16172 | -0.020362 |
| 1 5 2 5 | 26 5 1 2 | 71 144 | (-) 16087 | 0.023635 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.198979
Printed all double excitations greater than 0.020186
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54244
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.954953
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5863055744 15.9541862483
2 0.6131900676 16.6857505229
3 0.9527689481 25.9261619099
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -105.820602283730565
@@ 3 2 -105.793717790499599
@@ 3 3 -105.454138909994782
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.9542 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1354 %
Double Excitation Contribution : 5.8646 %
||T1||/||T2|| : 4.0064
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.910685 |
| 7 5 | 1 2 | 97 | | 0.320023 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.107104 |
| 7 1 5 1 | 14 19 2 2 | 110 46 | 5150 | 0.071567 |
| 1 5 3 5 | 18 5 1 2 | 71 144 | 16087 | -0.050601 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.194047
Printed all double excitations greater than 0.048434
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6858 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2763 %
Double Excitation Contribution : 4.7237 %
||T1||/||T2|| : 4.4911
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | -0.312000 |
| 7 5 | 1 2 | 97 | | 0.907441 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 14 6 3 2 | 44 145 | 16172 | 0.066914 |
| 3 5 1 5 | 15 6 3 2 | 45 145 | 16173 | -0.046666 |
| 1 5 3 5 | 18 5 1 2 | 71 144 | 16087 | -0.064558 |
| 8 5 2 1 | 6 21 1 2 | 54 49 | 32070 | -0.047210 |
| 5 5 3 1 | 14 21 1 2 | 70 49 | 32086 | -0.050248 |
| 3 5 5 1 | 13 21 2 2 | 112 49 | 32128 | -0.049459 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.195219
Printed all double excitations greater than 0.043468
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.9262 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3635 %
Double Excitation Contribution : 5.6365 %
||T1||/||T2|| : 4.0916
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 54 | | -0.439133 |
| 7 5 | 2 2 | 98 | | 0.838732 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 14 6 3 2 | 44 145 | 16172 | 0.096159 |
| 1 5 3 5 | 18 5 1 2 | 71 144 | 16087 | -0.063786 |
| 7 5 1 1 | 12 23 1 2 | 12 51 | 32256 | -0.063871 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9559
Printed all single excitations greater than 0.194282
Printed all double excitations greater than 0.047483
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= 0.952769
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.586304 15.954132
2 0.613189 16.685709
3 0.952769 25.926171
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -105.454138558839574
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.9541 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1355 %
Double Excitation Contribution : 5.8645 %
||T1||/||T2|| : 4.0064
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.910679 |
| 7 5 | 1 2 | 97 | | 0.320043 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.107103 |
| 7 1 5 1 | 14 19 2 2 | 110 46 | 5150 | 0.071567 |
| 1 5 3 5 | 18 5 1 2 | 71 144 | 16087 | -0.050602 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.194047
Printed all double excitations greater than 0.048434
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6857 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2763 %
Double Excitation Contribution : 4.7237 %
||T1||/||T2|| : 4.4911
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | -0.311999 |
| 7 5 | 1 2 | 97 | | 0.907441 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 14 6 3 2 | 44 145 | 16172 | 0.066914 |
| 3 5 1 5 | 15 6 3 2 | 45 145 | 16173 | -0.046666 |
| 1 5 3 5 | 18 5 1 2 | 71 144 | 16087 | -0.064558 |
| 8 5 2 1 | 6 21 1 2 | 54 49 | 32070 | -0.047210 |
| 5 5 3 1 | 14 21 1 2 | 70 49 | 32086 | -0.050248 |
| 3 5 5 1 | 13 21 2 2 | 112 49 | 32128 | -0.049459 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.195219
Printed all double excitations greater than 0.043468
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.9262 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3635 %
Double Excitation Contribution : 5.6365 %
||T1||/||T2|| : 4.0916
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 54 | | -0.439133 |
| 7 5 | 2 2 | 98 | | 0.838733 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 14 6 3 2 | 44 145 | 16172 | 0.096158 |
| 1 5 3 5 | 18 5 1 2 | 71 144 | 16087 | -0.063785 |
| 7 5 1 1 | 12 23 1 2 | 12 51 | 32256 | -0.063871 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9559
Printed all single excitations greater than 0.194282
Printed all double excitations greater than 0.047483
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= 0.613189
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.586302 15.954092
2 0.613158 16.684873
Converged root to diff. 0.000031 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -105.793750035412728
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.9541 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3045 %
Double Excitation Contribution : 5.6955 %
||T1||/||T2|| : 4.0691
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.909715 |
| 7 5 | 1 2 | 97 | | 0.325419 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.104034 |
| 7 1 5 1 | 14 19 2 2 | 110 46 | 5150 | 0.069509 |
| 1 5 3 5 | 18 5 1 2 | 71 144 | 16087 | -0.049836 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.194221
Printed all double excitations greater than 0.047731
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6849 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3868 %
Double Excitation Contribution : 4.6132 %
||T1||/||T2|| : 4.5472
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | -0.314454 |
| 7 5 | 1 2 | 97 | | 0.907237 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 14 6 3 2 | 44 145 | 16172 | 0.065489 |
| 3 5 1 5 | 15 6 3 2 | 45 145 | 16173 | -0.046108 |
| 1 5 3 5 | 18 5 1 2 | 71 144 | 16087 | -0.062911 |
| 8 5 2 1 | 6 21 1 2 | 54 49 | 32070 | -0.046746 |
| 5 5 3 1 | 14 21 1 2 | 70 49 | 32086 | -0.049784 |
| 3 5 5 1 | 13 21 2 2 | 112 49 | 32128 | -0.048629 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.195332
Printed all double excitations greater than 0.042957
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.586302
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.586303 15.954114
Converged root to diff. -0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -105.820604930001480
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.9541 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3155 %
Double Excitation Contribution : 5.6845 %
||T1||/||T2|| : 4.0733
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.909767 |
| 7 5 | 1 2 | 97 | | 0.325444 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.103847 |
| 7 1 5 1 | 14 19 2 2 | 110 46 | 5150 | 0.069385 |
| 1 5 3 5 | 18 5 1 2 | 71 144 | 16087 | -0.049762 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.194232
Printed all double excitations greater than 0.047684
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108376
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.889370
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5414933309 14.7347830743
2 0.5902080572 16.0603782093
3 0.8880604066 24.1653529266
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -105.865414527189088
@@ 3 2 -105.816699800852277
@@ 3 3 -105.518847451454064
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7348 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9601 %
Double Excitation Contribution (+/-): 0.1999 % / 0.8400 %
||T1||/||T2|| : 9.7549
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.471169 |
| 7 5 | 1 2 | 97 | | 0.827633 |
| 7 5 | 2 2 | 98 | | -0.269668 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 14 6 3 2 | 44 145 | (-) 16172 | -0.020728 |
| 1 5 3 5 | 18 5 1 2 | 71 144 | (-) 16087 | 0.024128 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.198957
Printed all double excitations greater than 0.020396
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0604 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2651 %
Double Excitation Contribution (+/-): 0.3961 % / 1.3387 %
||T1||/||T2|| : 7.5261
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.858915 |
| 7 5 | 1 2 | 97 | | -0.443906 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | 0.036543 |
| 7 1 5 1 | 14 19 2 2 | 110 46 | (-) 5150 | -0.034696 |
| 1 5 3 5 | 18 5 1 2 | 71 144 | (-) 16087 | -0.027614 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.198258
Printed all double excitations greater than 0.026343
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.1654 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5290 %
Double Excitation Contribution (+/-): 0.3035 % / 1.1675 %
||T1||/||T2|| : 8.1841
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 97 | | 0.317837 |
| 7 5 | 2 2 | 98 | | 0.911418 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 18 5 1 2 | 71 144 | (+) 16087 | -0.028371 |
| 1 5 3 5 | 18 5 1 2 | 71 144 | (-) 16087 | 0.048463 |
| 8 5 2 1 | 6 23 1 2 | 54 51 | (-) 32298 | 0.035790 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.198524
Printed all double excitations greater than 0.024257
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= 0.888060
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.541491 14.734719
2 0.590205 16.060282
3 0.888059 24.165309
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -105.518849065170841
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7347 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9600 %
Double Excitation Contribution (+/-): 0.1999 % / 0.8400 %
||T1||/||T2|| : 9.7549
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.471179 |
| 7 5 | 1 2 | 97 | | 0.827629 |
| 7 5 | 2 2 | 98 | | -0.269663 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 14 6 3 2 | 44 145 | (-) 16172 | -0.020728 |
| 1 5 3 5 | 18 5 1 2 | 71 144 | (-) 16087 | 0.024128 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.198957
Printed all double excitations greater than 0.020396
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0603 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2652 %
Double Excitation Contribution (+/-): 0.3961 % / 1.3387 %
||T1||/||T2|| : 7.5261
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.858907 |
| 7 5 | 1 2 | 97 | | -0.443920 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | 0.036542 |
| 7 1 5 1 | 14 19 2 2 | 110 46 | (-) 5150 | -0.034696 |
| 1 5 3 5 | 18 5 1 2 | 71 144 | (-) 16087 | -0.027615 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.198258
Printed all double excitations greater than 0.026343
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.1653 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5290 %
Double Excitation Contribution (+/-): 0.3035 % / 1.1675 %
||T1||/||T2|| : 8.1841
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 97 | | 0.317831 |
| 7 5 | 2 2 | 98 | | 0.911420 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 18 5 1 2 | 71 144 | (+) 16087 | -0.028371 |
| 1 5 3 5 | 18 5 1 2 | 71 144 | (-) 16087 | 0.048463 |
| 8 5 2 1 | 6 23 1 2 | 54 51 | (-) 32298 | 0.035790 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.198524
Printed all double excitations greater than 0.024257
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= 0.590205
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.541347 14.730813
2 0.590253 16.061599
Converged root to diff. -0.000048 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -105.816654952481016
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7308 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9789 %
Double Excitation Contribution (+/-): 0.1955 % / 0.8255 %
||T1||/||T2|| : 9.8457
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.471336 |
| 7 5 | 1 2 | 97 | | 0.827748 |
| 7 5 | 2 2 | 98 | | -0.269377 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 14 6 3 2 | 44 145 | (-) 16172 | -0.020398 |
| 1 5 3 5 | 18 5 1 2 | 71 144 | (-) 16087 | 0.023685 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.198976
Printed all double excitations greater than 0.020209
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0616 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3080 %
Double Excitation Contribution (+/-): 0.3864 % / 1.3056 %
||T1||/||T2|| : 7.6223
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.858856 |
| 7 5 | 1 2 | 97 | | -0.444533 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | 0.035635 |
| 7 1 5 1 | 14 19 2 2 | 110 46 | (-) 5150 | -0.033862 |
| 1 5 3 5 | 18 5 1 2 | 71 144 | (-) 16087 | -0.027063 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.198301
Printed all double excitations greater than 0.026016
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.541347
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.541328 14.730276
Converged root to diff. 0.000020 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -105.865580161706092
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7303 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9813 %
Double Excitation Contribution (+/-): 0.1949 % / 0.8237 %
||T1||/||T2|| : 9.8573
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.471374 |
| 7 5 | 1 2 | 97 | | 0.827758 |
| 7 5 | 2 2 | 98 | | -0.269332 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 14 6 3 2 | 44 145 | (-) 16172 | -0.020362 |
| 1 5 3 5 | 18 5 1 2 | 71 144 | (-) 16087 | 0.023635 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.198979
Printed all double excitations greater than 0.020186
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 49540
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.984475
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9652928033 26.2669533457
2 0.9706281453 26.4121353859
3 0.9811222721 26.6976951034
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -105.441615054788159
@@ 4 2 -105.436279712819996
@@ 4 3 -105.425785585976172
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.2670 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6361 %
Double Excitation Contribution : 5.3639 %
||T1||/||T2|| : 4.2004
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.649215 |
| 3 2 | 1 1 | 25 | | 0.649215 |
| 4 1 | 1 3 | 17 | | -0.302567 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | -0.058048 |
| 4 1 1 1 | 2 6 3 3 | 18 60 | 16692 | 0.048894 |
| 4 2 1 2 | 3 15 1 1 | 3 96 | 19197 | 0.048894 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | -0.058048 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.194562
Printed all double excitations greater than 0.046320
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.4121 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4173 %
Double Excitation Contribution : 5.5827 %
||T1||/||T2|| : 4.1125
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | -0.682528 |
| 3 2 | 1 1 | 25 | | 0.682528 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | -0.059753 |
| 4 1 1 1 | 2 6 3 3 | 18 60 | 16692 | 0.051348 |
| 4 2 1 2 | 3 15 1 1 | 3 96 | 19197 | -0.051348 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | 0.059753 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.194337
Printed all double excitations greater than 0.047255
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.6977 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8002 %
Double Excitation Contribution : 6.1998 %
||T1||/||T2|| : 3.8897
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.210989 |
| 3 2 | 1 1 | 25 | | 0.210989 |
| 4 1 | 1 3 | 17 | | 0.915677 |
+-----------------------------------------------------------------------------+
| 8 1 5 1 | 5 12 2 2 | 67 39 | 15271 | -0.079898 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.193701
Printed all double excitations greater than 0.049799
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.981122
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.965289 26.266855
2 0.970628 26.412129
3 0.981121 26.697673
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 -105.425786398170601
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.2669 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6361 %
Double Excitation Contribution : 5.3639 %
||T1||/||T2|| : 4.2004
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.649224 |
| 3 2 | 1 1 | 25 | | 0.649224 |
| 4 1 | 1 3 | 17 | | -0.302525 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | -0.058049 |
| 4 1 1 1 | 2 6 3 3 | 18 60 | 16692 | 0.048894 |
| 4 2 1 2 | 3 15 1 1 | 3 96 | 19197 | 0.048894 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | -0.058049 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.194562
Printed all double excitations greater than 0.046320
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.4121 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4189 %
Double Excitation Contribution : 5.5811 %
||T1||/||T2|| : 4.1131
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | -0.682534 |
| 3 2 | 1 1 | 25 | | 0.682534 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | -0.059737 |
| 4 1 1 1 | 2 6 3 3 | 18 60 | 16692 | 0.051340 |
| 4 2 1 2 | 3 15 1 1 | 3 96 | 19197 | -0.051340 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | 0.059737 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.194339
Printed all double excitations greater than 0.047249
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.6977 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8002 %
Double Excitation Contribution : 6.1998 %
||T1||/||T2|| : 3.8897
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.210969 |
| 3 2 | 1 1 | 25 | | 0.210969 |
| 4 1 | 1 3 | 17 | | 0.915686 |
+-----------------------------------------------------------------------------+
| 8 1 5 1 | 5 12 2 2 | 67 39 | 15271 | -0.079899 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.193701
Printed all double excitations greater than 0.049799
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= 0.970628
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.965296 26.267038
2 0.970631 26.412217
Converged root to diff. -0.000003 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -105.436276703594615
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.2670 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6423 %
Double Excitation Contribution : 5.3577 %
||T1||/||T2|| : 4.2029
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.649249 |
| 3 2 | 1 1 | 25 | | 0.649249 |
| 4 1 | 1 3 | 17 | | -0.302524 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | -0.057986 |
| 4 1 1 1 | 2 6 3 3 | 18 60 | 16692 | 0.048847 |
| 4 2 1 2 | 3 15 1 1 | 3 96 | 19197 | 0.048847 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | -0.057986 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.194568
Printed all double excitations greater than 0.046294
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.4122 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4243 %
Double Excitation Contribution : 5.5757 %
||T1||/||T2|| : 4.1152
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | -0.682555 |
| 3 2 | 1 1 | 25 | | 0.682555 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | -0.059682 |
| 4 1 1 1 | 2 6 3 3 | 18 60 | 16692 | 0.051298 |
| 4 2 1 2 | 3 15 1 1 | 3 96 | 19197 | -0.051298 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | 0.059682 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.194344
Printed all double excitations greater than 0.047226
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.965296
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.965296 26.267052
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 -105.441611424102405
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.2671 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6456 %
Double Excitation Contribution : 5.3544 %
||T1||/||T2|| : 4.2043
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.649261 |
| 3 2 | 1 1 | 25 | | 0.649261 |
| 4 1 | 1 3 | 17 | | -0.302527 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | -0.057944 |
| 4 1 1 1 | 2 6 3 3 | 18 60 | 16692 | 0.048809 |
| 4 2 1 2 | 3 15 1 1 | 3 96 | 19197 | 0.048809 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | -0.057944 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.194572
Printed all double excitations greater than 0.046279
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 99010
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.979229
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9532697765 25.9397901449
2 0.9716531410 26.4400269397
3 0.9765584241 26.5735064829
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -105.453638081560243
@@ 4 2 -105.435254717047641
@@ 4 3 -105.430349433944457
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.9398 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3061 %
Double Excitation Contribution (+/-): 0.4667 % / 1.2272 %
||T1||/||T2|| : 7.6181
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.592635 |
| 3 2 | 1 1 | 25 | | 0.592635 |
| 4 1 | 1 3 | 17 | | -0.511228 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 2 | 32 16 | (-) 1712 | 0.005289 |
| 3 2 1 1 | 1 2 2 3 | 16 32 | (-) 3488 | -0.005289 |
| 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1728 | -0.005481 |
| 4 2 2 1 | 7 1 1 2 | 52 16 | (-) 1732 | 0.006921 |
| 1 2 3 1 | 20 1 1 2 | 73 16 | (-) 1753 | 0.006244 |
| 1 2 3 1 | 21 1 1 2 | 74 16 | (-) 1754 | -0.007088 |
| 7 2 5 1 | 1 1 2 2 | 97 16 | (-) 1777 | -0.007306 |
| 7 2 5 1 | 2 1 2 2 | 98 16 | (+) 1778 | -0.006854 |
| 7 2 5 1 | 2 1 2 2 | 98 16 | (-) 1778 | 0.011544 |
| 7 2 5 1 | 3 1 2 2 | 99 16 | (-) 1779 | 0.005752 |
| 7 2 5 1 | 1 1 2 3 | 97 31 | (+) 3457 | -0.008739 |
| 7 2 5 1 | 2 1 2 3 | 98 31 | (+) 3458 | 0.006341 |
| 7 2 5 1 | 2 1 2 3 | 98 31 | (-) 3458 | 0.006113 |
| 3 1 1 2 | 1 1 2 1 | 16 46 | (-) 5056 | -0.006244 |
| 3 1 1 2 | 1 2 2 1 | 16 47 | (-) 5168 | 0.007088 |
| 3 1 1 2 | 1 11 2 1 | 16 56 | (-) 6176 | -0.005481 |
| 3 1 1 2 | 1 15 2 1 | 16 60 | (-) 6624 | 0.006921 |
| 7 1 5 2 | 1 1 2 1 | 97 46 | (+) 5137 | 0.007124 |
| 7 1 5 2 | 2 1 2 1 | 98 46 | (+) 5138 | -0.010170 |
| 7 1 5 2 | 1 9 2 1 | 97 54 | (+) 6033 | -0.006111 |
| 7 1 5 2 | 1 9 2 1 | 97 54 | (-) 6033 | 0.008135 |
| 7 1 5 2 | 2 9 2 1 | 98 54 | (+) 6034 | 0.005425 |
| 7 1 5 2 | 2 9 2 1 | 98 54 | (-) 6034 | -0.006529 |
| 7 1 5 2 | 1 10 2 1 | 97 55 | (+) 6145 | 0.005972 |
| 3 6 1 5 | 1 1 2 2 | 16 97 | (-) 10768 | 0.007306 |
| 3 6 1 5 | 1 1 3 2 | 31 97 | (+) 10783 | -0.008739 |
| 3 6 1 5 | 1 2 2 2 | 16 98 | (+) 10880 | -0.006854 |
| 3 6 1 5 | 1 2 2 2 | 16 98 | (-) 10880 | -0.011544 |
| 3 6 1 5 | 1 2 3 2 | 31 98 | (+) 10895 | 0.006341 |
| 3 6 1 5 | 1 2 3 2 | 31 98 | (-) 10895 | -0.006113 |
| 3 6 1 5 | 1 3 2 2 | 16 99 | (-) 10992 | -0.005752 |
| 4 6 2 5 | 1 1 1 2 | 46 97 | (+) 10798 | -0.006111 |
| 4 6 2 5 | 1 1 1 2 | 46 97 | (-) 10798 | -0.008135 |
| 4 6 2 5 | 2 1 1 2 | 47 97 | (+) 10799 | 0.005972 |
| 4 6 2 5 | 1 2 1 2 | 46 98 | (+) 10910 | 0.005425 |
| 4 6 2 5 | 1 2 1 2 | 46 98 | (-) 10910 | 0.006529 |
| 1 6 3 5 | 20 1 1 2 | 73 97 | (+) 10825 | 0.007124 |
| 1 6 3 5 | 20 2 1 2 | 73 98 | (+) 10937 | -0.010170 |
| 4 1 1 1 | 1 13 1 2 | 1 40 | (-) 15275 | 0.009382 |
| 4 1 1 1 | 8 13 3 2 | 24 40 | (-) 15298 | -0.008969 |
| 4 1 1 1 | 4 14 2 2 | 12 41 | (+) 15356 | -0.005425 |
| 4 1 1 1 | 4 14 2 2 | 12 41 | (-) 15356 | 0.012935 |
| 4 1 1 1 | 5 14 2 2 | 13 41 | (-) 15357 | -0.009200 |
| 4 1 1 1 | 6 14 2 2 | 14 41 | (-) 15358 | 0.005666 |
| 4 1 1 1 | 8 14 2 2 | 16 41 | (-) 15360 | -0.008380 |
| 4 1 1 1 | 2 14 3 2 | 18 41 | (-) 15362 | -0.005685 |
| 4 1 1 1 | 3 5 1 3 | 3 59 | (+) 16607 | -0.018831 |
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.025668 |
| 4 1 1 1 | 4 5 1 3 | 4 59 | (+) 16608 | -0.009645 |
| 4 1 1 1 | 4 5 1 3 | 4 59 | (-) 16608 | 0.008695 |
| 4 1 1 1 | 6 5 1 3 | 6 59 | (+) 16610 | 0.009943 |
| 4 1 1 1 | 6 5 1 3 | 6 59 | (-) 16610 | -0.011468 |
| 4 1 1 1 | 7 5 1 3 | 7 59 | (+) 16611 | 0.008132 |
| 4 1 1 1 | 7 5 1 3 | 7 59 | (-) 16611 | -0.009891 |
| 4 1 1 1 | 8 5 1 3 | 8 59 | (+) 16612 | -0.006110 |
| 4 1 1 1 | 8 5 1 3 | 8 59 | (-) 16612 | 0.007144 |
| 4 1 1 1 | 2 6 3 3 | 18 60 | (+) 16692 | 0.017880 |
| 4 1 1 1 | 2 6 3 3 | 18 60 | (-) 16692 | -0.022219 |
| 4 1 1 1 | 3 6 3 3 | 19 60 | (+) 16693 | -0.008456 |
| 4 1 1 1 | 3 6 3 3 | 19 60 | (-) 16693 | 0.011181 |
| 4 1 1 1 | 4 6 3 3 | 20 60 | (+) 16694 | 0.010782 |
| 4 1 1 1 | 4 6 3 3 | 20 60 | (-) 16694 | -0.013986 |
| 4 1 1 1 | 6 6 3 3 | 22 60 | (-) 16696 | 0.005709 |
| 4 1 1 1 | 7 6 3 3 | 23 60 | (-) 16697 | -0.006974 |
| 3 1 2 1 | 2 13 1 2 | 26 40 | (-) 15300 | -0.006730 |
| 3 1 2 1 | 15 13 1 2 | 39 40 | (-) 15313 | -0.008969 |
| 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | 0.014755 |
| 3 1 2 1 | 7 5 1 3 | 31 59 | (-) 16635 | -0.011173 |
| 3 1 2 1 | 8 5 1 3 | 32 59 | (-) 16636 | 0.007273 |
| 2 1 3 1 | 4 12 1 2 | 43 39 | (-) 15247 | -0.005643 |
| 2 1 3 1 | 2 13 1 2 | 41 40 | (-) 15315 | -0.006730 |
| 2 1 3 1 | 10 4 1 3 | 49 58 | (+) 16583 | -0.005348 |
| 2 1 3 1 | 11 4 1 3 | 50 58 | (-) 16584 | -0.005524 |
| 2 1 3 1 | 6 5 1 3 | 45 59 | (-) 16649 | 0.012975 |
| 2 1 3 1 | 7 5 1 3 | 46 59 | (+) 16650 | 0.008271 |
| 2 1 3 1 | 7 5 1 3 | 46 59 | (-) 16650 | -0.009487 |
| 2 1 3 1 | 8 5 1 3 | 47 59 | (+) 16651 | -0.006416 |
| 2 1 3 1 | 8 5 1 3 | 47 59 | (-) 16651 | 0.007284 |
| 8 1 5 1 | 5 12 2 2 | 67 39 | (-) 15271 | -0.019086 |
| 4 2 1 2 | 7 14 2 1 | 15 95 | (-) 19139 | 0.012975 |
| 4 2 1 2 | 8 14 2 1 | 16 95 | (-) 19140 | -0.009487 |
| 4 2 1 2 | 1 14 3 1 | 17 95 | (-) 19141 | 0.007284 |
| 4 2 1 2 | 3 15 1 1 | 3 96 | (+) 19197 | 0.017880 |
| 4 2 1 2 | 3 15 1 1 | 3 96 | (-) 19197 | -0.022219 |
| 4 2 1 2 | 4 15 1 1 | 4 96 | (+) 19198 | -0.008456 |
| 4 2 1 2 | 4 15 1 1 | 4 96 | (-) 19198 | 0.011181 |
| 4 2 1 2 | 5 15 1 1 | 5 96 | (+) 19199 | 0.010782 |
| 4 2 1 2 | 5 15 1 1 | 5 96 | (-) 19199 | -0.013986 |
| 4 2 1 2 | 7 15 1 1 | 7 96 | (-) 19201 | 0.005709 |
| 4 2 1 2 | 8 15 1 1 | 8 96 | (-) 19202 | -0.006974 |
| 3 2 2 2 | 10 13 1 1 | 34 94 | (+) 19088 | -0.005348 |
| 3 2 2 2 | 11 13 1 1 | 35 94 | (-) 19089 | -0.005524 |
| 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | 0.014755 |
| 3 2 2 2 | 7 14 1 1 | 31 95 | (-) 19155 | -0.011173 |
| 3 2 2 2 | 8 14 1 1 | 32 95 | (-) 19156 | 0.007273 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | (+) 19112 | -0.018831 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | 0.025668 |
| 8 2 5 2 | 5 13 1 1 | 59 94 | (+) 19113 | -0.009645 |
| 8 2 5 2 | 5 13 1 1 | 59 94 | (-) 19113 | 0.008695 |
| 8 2 5 2 | 7 13 1 1 | 61 94 | (+) 19115 | 0.009943 |
| 8 2 5 2 | 7 13 1 1 | 61 94 | (-) 19115 | -0.011468 |
| 8 2 5 2 | 8 13 1 1 | 62 94 | (+) 19116 | 0.008132 |
| 8 2 5 2 | 8 13 1 1 | 62 94 | (-) 19116 | -0.009891 |
| 8 2 5 2 | 1 13 2 1 | 63 94 | (+) 19117 | -0.006110 |
| 8 2 5 2 | 1 13 2 1 | 63 94 | (-) 19117 | 0.007144 |
| 2 3 3 3 | 3 1 1 1 | 42 97 | (+) 19306 | -0.008271 |
| 8 3 5 3 | 7 3 2 1 | 69 99 | (+) 19473 | 0.006416 |
| 3 6 5 1 | 1 1 2 3 | 100 33 | (-) 27982 | 0.016233 |
| 3 6 5 1 | 1 2 2 3 | 100 34 | (-) 28096 | -0.016372 |
| 7 2 1 5 | 1 1 3 2 | 33 100 | (-) 35553 | -0.016233 |
| 7 2 1 5 | 2 1 3 2 | 34 100 | (-) 35554 | 0.016372 |
| 8 1 1 5 | 5 10 3 2 | 21 153 | (-) 48195 | 0.008704 |
| 8 1 1 5 | 6 10 3 2 | 22 153 | (-) 48196 | -0.012698 |
| 8 1 1 5 | 7 10 3 2 | 23 153 | (-) 48197 | -0.006028 |
| 8 1 1 5 | 8 11 1 2 | 8 154 | (-) 48254 | -0.012504 |
| 8 1 1 5 | 3 11 2 2 | 11 154 | (-) 48257 | -0.005467 |
| 8 1 1 5 | 4 11 2 2 | 12 154 | (-) 48258 | 0.006739 |
| 7 1 2 5 | 13 10 1 2 | 37 153 | (-) 48211 | 0.008704 |
| 7 1 2 5 | 14 10 1 2 | 38 153 | (-) 48212 | -0.012698 |
| 7 1 2 5 | 15 10 1 2 | 39 153 | (-) 48213 | -0.006028 |
| 4 1 5 5 | 1 9 2 2 | 65 152 | (-) 48167 | 0.008329 |
| 4 1 5 5 | 2 9 2 2 | 66 152 | (-) 48168 | -0.005485 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.198299
Printed all double excitations greater than 0.005206
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.4400 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0402 %
Double Excitation Contribution (+/-): 0.5250 % / 1.4349 %
||T1||/||T2|| : 7.0728
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.695585 |
| 3 2 | 1 1 | 25 | | -0.695585 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | -0.031073 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | 0.031073 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.198030
Printed all double excitations greater than 0.027999
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.5735 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2115 %
Double Excitation Contribution (+/-): 0.3803 % / 1.4081 %
||T1||/||T2|| : 7.4104
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.359503 |
| 3 2 | 1 1 | 25 | | 0.359503 |
| 4 1 | 1 3 | 17 | | 0.843533 |
+-----------------------------------------------------------------------------+
| 8 1 5 1 | 5 12 2 2 | 67 39 | (-) 15271 | 0.031128 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.198203
Printed all double excitations greater than 0.026747
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= 0.976558
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.953262 25.939591
2 0.971645 26.439798
3 0.976553 26.573346
Converged root to diff. 0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -105.430355341938267
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.9396 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3061 %
Double Excitation Contribution (+/-): 0.4667 % / 1.2272 %
||T1||/||T2|| : 7.6181
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.592659 |
| 3 2 | 1 1 | 25 | | 0.592659 |
| 4 1 | 1 3 | 17 | | -0.511172 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 2 | 32 16 | (-) 1712 | 0.005289 |
| 3 2 1 1 | 1 2 2 3 | 16 32 | (-) 3488 | -0.005289 |
| 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1728 | -0.005481 |
| 4 2 2 1 | 7 1 1 2 | 52 16 | (-) 1732 | 0.006921 |
| 1 2 3 1 | 20 1 1 2 | 73 16 | (-) 1753 | 0.006244 |
| 1 2 3 1 | 21 1 1 2 | 74 16 | (-) 1754 | -0.007088 |
| 7 2 5 1 | 1 1 2 2 | 97 16 | (-) 1777 | -0.007306 |
| 7 2 5 1 | 2 1 2 2 | 98 16 | (+) 1778 | -0.006854 |
| 7 2 5 1 | 2 1 2 2 | 98 16 | (-) 1778 | 0.011545 |
| 7 2 5 1 | 3 1 2 2 | 99 16 | (-) 1779 | 0.005752 |
| 7 2 5 1 | 1 1 2 3 | 97 31 | (+) 3457 | -0.008738 |
| 7 2 5 1 | 2 1 2 3 | 98 31 | (+) 3458 | 0.006341 |
| 7 2 5 1 | 2 1 2 3 | 98 31 | (-) 3458 | 0.006114 |
| 3 1 1 2 | 1 1 2 1 | 16 46 | (-) 5056 | -0.006244 |
| 3 1 1 2 | 1 2 2 1 | 16 47 | (-) 5168 | 0.007088 |
| 3 1 1 2 | 1 11 2 1 | 16 56 | (-) 6176 | -0.005481 |
| 3 1 1 2 | 1 15 2 1 | 16 60 | (-) 6624 | 0.006921 |
| 7 1 5 2 | 1 1 2 1 | 97 46 | (+) 5137 | 0.007124 |
| 7 1 5 2 | 2 1 2 1 | 98 46 | (+) 5138 | -0.010169 |
| 7 1 5 2 | 1 9 2 1 | 97 54 | (+) 6033 | -0.006111 |
| 7 1 5 2 | 1 9 2 1 | 97 54 | (-) 6033 | 0.008136 |
| 7 1 5 2 | 2 9 2 1 | 98 54 | (+) 6034 | 0.005425 |
| 7 1 5 2 | 2 9 2 1 | 98 54 | (-) 6034 | -0.006529 |
| 7 1 5 2 | 1 10 2 1 | 97 55 | (+) 6145 | 0.005973 |
| 3 6 1 5 | 1 1 2 2 | 16 97 | (-) 10768 | 0.007306 |
| 3 6 1 5 | 1 1 3 2 | 31 97 | (+) 10783 | -0.008738 |
| 3 6 1 5 | 1 2 2 2 | 16 98 | (+) 10880 | -0.006854 |
| 3 6 1 5 | 1 2 2 2 | 16 98 | (-) 10880 | -0.011545 |
| 3 6 1 5 | 1 2 3 2 | 31 98 | (+) 10895 | 0.006341 |
| 3 6 1 5 | 1 2 3 2 | 31 98 | (-) 10895 | -0.006114 |
| 3 6 1 5 | 1 3 2 2 | 16 99 | (-) 10992 | -0.005752 |
| 4 6 2 5 | 1 1 1 2 | 46 97 | (+) 10798 | -0.006111 |
| 4 6 2 5 | 1 1 1 2 | 46 97 | (-) 10798 | -0.008136 |
| 4 6 2 5 | 2 1 1 2 | 47 97 | (+) 10799 | 0.005973 |
| 4 6 2 5 | 1 2 1 2 | 46 98 | (+) 10910 | 0.005425 |
| 4 6 2 5 | 1 2 1 2 | 46 98 | (-) 10910 | 0.006529 |
| 1 6 3 5 | 20 1 1 2 | 73 97 | (+) 10825 | 0.007124 |
| 1 6 3 5 | 20 2 1 2 | 73 98 | (+) 10937 | -0.010169 |
| 4 1 1 1 | 1 13 1 2 | 1 40 | (-) 15275 | 0.009381 |
| 4 1 1 1 | 8 13 3 2 | 24 40 | (-) 15298 | -0.008969 |
| 4 1 1 1 | 4 14 2 2 | 12 41 | (+) 15356 | -0.005424 |
| 4 1 1 1 | 4 14 2 2 | 12 41 | (-) 15356 | 0.012934 |
| 4 1 1 1 | 5 14 2 2 | 13 41 | (-) 15357 | -0.009199 |
| 4 1 1 1 | 6 14 2 2 | 14 41 | (-) 15358 | 0.005666 |
| 4 1 1 1 | 8 14 2 2 | 16 41 | (-) 15360 | -0.008379 |
| 4 1 1 1 | 2 14 3 2 | 18 41 | (-) 15362 | -0.005684 |
| 4 1 1 1 | 3 5 1 3 | 3 59 | (+) 16607 | -0.018831 |
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.025669 |
| 4 1 1 1 | 4 5 1 3 | 4 59 | (+) 16608 | -0.009645 |
| 4 1 1 1 | 4 5 1 3 | 4 59 | (-) 16608 | 0.008695 |
| 4 1 1 1 | 6 5 1 3 | 6 59 | (+) 16610 | 0.009943 |
| 4 1 1 1 | 6 5 1 3 | 6 59 | (-) 16610 | -0.011469 |
| 4 1 1 1 | 7 5 1 3 | 7 59 | (+) 16611 | 0.008132 |
| 4 1 1 1 | 7 5 1 3 | 7 59 | (-) 16611 | -0.009891 |
| 4 1 1 1 | 8 5 1 3 | 8 59 | (+) 16612 | -0.006110 |
| 4 1 1 1 | 8 5 1 3 | 8 59 | (-) 16612 | 0.007145 |
| 4 1 1 1 | 2 6 3 3 | 18 60 | (+) 16692 | 0.017880 |
| 4 1 1 1 | 2 6 3 3 | 18 60 | (-) 16692 | -0.022220 |
| 4 1 1 1 | 3 6 3 3 | 19 60 | (+) 16693 | -0.008456 |
| 4 1 1 1 | 3 6 3 3 | 19 60 | (-) 16693 | 0.011182 |
| 4 1 1 1 | 4 6 3 3 | 20 60 | (+) 16694 | 0.010782 |
| 4 1 1 1 | 4 6 3 3 | 20 60 | (-) 16694 | -0.013987 |
| 4 1 1 1 | 6 6 3 3 | 22 60 | (-) 16696 | 0.005710 |
| 4 1 1 1 | 7 6 3 3 | 23 60 | (-) 16697 | -0.006974 |
| 3 1 2 1 | 2 13 1 2 | 26 40 | (-) 15300 | -0.006729 |
| 3 1 2 1 | 15 13 1 2 | 39 40 | (-) 15313 | -0.008969 |
| 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | 0.014755 |
| 3 1 2 1 | 7 5 1 3 | 31 59 | (-) 16635 | -0.011173 |
| 3 1 2 1 | 8 5 1 3 | 32 59 | (-) 16636 | 0.007273 |
| 2 1 3 1 | 4 12 1 2 | 43 39 | (-) 15247 | -0.005642 |
| 2 1 3 1 | 2 13 1 2 | 41 40 | (-) 15315 | -0.006729 |
| 2 1 3 1 | 10 4 1 3 | 49 58 | (+) 16583 | -0.005348 |
| 2 1 3 1 | 11 4 1 3 | 50 58 | (-) 16584 | -0.005524 |
| 2 1 3 1 | 6 5 1 3 | 45 59 | (-) 16649 | 0.012975 |
| 2 1 3 1 | 7 5 1 3 | 46 59 | (+) 16650 | 0.008272 |
| 2 1 3 1 | 7 5 1 3 | 46 59 | (-) 16650 | -0.009488 |
| 2 1 3 1 | 8 5 1 3 | 47 59 | (+) 16651 | -0.006417 |
| 2 1 3 1 | 8 5 1 3 | 47 59 | (-) 16651 | 0.007284 |
| 8 1 5 1 | 5 12 2 2 | 67 39 | (-) 15271 | -0.019084 |
| 4 2 1 2 | 7 14 2 1 | 15 95 | (-) 19139 | 0.012975 |
| 4 2 1 2 | 8 14 2 1 | 16 95 | (-) 19140 | -0.009488 |
| 4 2 1 2 | 1 14 3 1 | 17 95 | (-) 19141 | 0.007284 |
| 4 2 1 2 | 3 15 1 1 | 3 96 | (+) 19197 | 0.017880 |
| 4 2 1 2 | 3 15 1 1 | 3 96 | (-) 19197 | -0.022220 |
| 4 2 1 2 | 4 15 1 1 | 4 96 | (+) 19198 | -0.008456 |
| 4 2 1 2 | 4 15 1 1 | 4 96 | (-) 19198 | 0.011182 |
| 4 2 1 2 | 5 15 1 1 | 5 96 | (+) 19199 | 0.010782 |
| 4 2 1 2 | 5 15 1 1 | 5 96 | (-) 19199 | -0.013987 |
| 4 2 1 2 | 7 15 1 1 | 7 96 | (-) 19201 | 0.005710 |
| 4 2 1 2 | 8 15 1 1 | 8 96 | (-) 19202 | -0.006974 |
| 3 2 2 2 | 10 13 1 1 | 34 94 | (+) 19088 | -0.005348 |
| 3 2 2 2 | 11 13 1 1 | 35 94 | (-) 19089 | -0.005524 |
| 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | 0.014755 |
| 3 2 2 2 | 7 14 1 1 | 31 95 | (-) 19155 | -0.011173 |
| 3 2 2 2 | 8 14 1 1 | 32 95 | (-) 19156 | 0.007273 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | (+) 19112 | -0.018831 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | 0.025669 |
| 8 2 5 2 | 5 13 1 1 | 59 94 | (+) 19113 | -0.009645 |
| 8 2 5 2 | 5 13 1 1 | 59 94 | (-) 19113 | 0.008695 |
| 8 2 5 2 | 7 13 1 1 | 61 94 | (+) 19115 | 0.009943 |
| 8 2 5 2 | 7 13 1 1 | 61 94 | (-) 19115 | -0.011469 |
| 8 2 5 2 | 8 13 1 1 | 62 94 | (+) 19116 | 0.008132 |
| 8 2 5 2 | 8 13 1 1 | 62 94 | (-) 19116 | -0.009891 |
| 8 2 5 2 | 1 13 2 1 | 63 94 | (+) 19117 | -0.006110 |
| 8 2 5 2 | 1 13 2 1 | 63 94 | (-) 19117 | 0.007145 |
| 2 3 3 3 | 3 1 1 1 | 42 97 | (+) 19306 | -0.008272 |
| 8 3 5 3 | 7 3 2 1 | 69 99 | (+) 19473 | 0.006417 |
| 3 6 5 1 | 1 1 2 3 | 100 33 | (-) 27982 | 0.016233 |
| 3 6 5 1 | 1 2 2 3 | 100 34 | (-) 28096 | -0.016372 |
| 7 2 1 5 | 1 1 3 2 | 33 100 | (-) 35553 | -0.016233 |
| 7 2 1 5 | 2 1 3 2 | 34 100 | (-) 35554 | 0.016372 |
| 8 1 1 5 | 5 10 3 2 | 21 153 | (-) 48195 | 0.008703 |
| 8 1 1 5 | 6 10 3 2 | 22 153 | (-) 48196 | -0.012697 |
| 8 1 1 5 | 7 10 3 2 | 23 153 | (-) 48197 | -0.006027 |
| 8 1 1 5 | 8 11 1 2 | 8 154 | (-) 48254 | -0.012503 |
| 8 1 1 5 | 3 11 2 2 | 11 154 | (-) 48257 | -0.005466 |
| 8 1 1 5 | 4 11 2 2 | 12 154 | (-) 48258 | 0.006738 |
| 7 1 2 5 | 13 10 1 2 | 37 153 | (-) 48211 | 0.008703 |
| 7 1 2 5 | 14 10 1 2 | 38 153 | (-) 48212 | -0.012697 |
| 7 1 2 5 | 15 10 1 2 | 39 153 | (-) 48213 | -0.006027 |
| 4 1 5 5 | 1 9 2 2 | 65 152 | (-) 48167 | 0.008328 |
| 4 1 5 5 | 2 9 2 2 | 66 152 | (-) 48168 | -0.005484 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.198299
Printed all double excitations greater than 0.005206
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.4398 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0402 %
Double Excitation Contribution (+/-): 0.5250 % / 1.4349 %
||T1||/||T2|| : 7.0728
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.695585 |
| 3 2 | 1 1 | 25 | | -0.695585 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | -0.031073 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | 0.031073 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.198030
Printed all double excitations greater than 0.027999
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.5733 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2116 %
Double Excitation Contribution (+/-): 0.3803 % / 1.4081 %
||T1||/||T2|| : 7.4105
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.359463 |
| 3 2 | 1 1 | 25 | | 0.359463 |
| 4 1 | 1 3 | 17 | | 0.843567 |
+-----------------------------------------------------------------------------+
| 8 1 5 1 | 5 12 2 2 | 67 39 | (-) 15271 | 0.031129 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.198203
Printed all double excitations greater than 0.026746
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= 0.971645
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.953249 25.939227
2 0.971656 26.440097
Converged root to diff. -0.000011 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -105.435252152199595
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.9392 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3061 %
Double Excitation Contribution (+/-): 0.4667 % / 1.2272 %
||T1||/||T2|| : 7.6181
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.592659 |
| 3 2 | 1 1 | 25 | | 0.592659 |
| 4 1 | 1 3 | 17 | | -0.511172 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 2 | 32 16 | (-) 1712 | 0.005289 |
| 3 2 1 1 | 1 2 2 3 | 16 32 | (-) 3488 | -0.005289 |
| 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1728 | -0.005481 |
| 4 2 2 1 | 7 1 1 2 | 52 16 | (-) 1732 | 0.006921 |
| 1 2 3 1 | 20 1 1 2 | 73 16 | (-) 1753 | 0.006244 |
| 1 2 3 1 | 21 1 1 2 | 74 16 | (-) 1754 | -0.007088 |
| 7 2 5 1 | 1 1 2 2 | 97 16 | (-) 1777 | -0.007306 |
| 7 2 5 1 | 2 1 2 2 | 98 16 | (+) 1778 | -0.006854 |
| 7 2 5 1 | 2 1 2 2 | 98 16 | (-) 1778 | 0.011545 |
| 7 2 5 1 | 3 1 2 2 | 99 16 | (-) 1779 | 0.005752 |
| 7 2 5 1 | 1 1 2 3 | 97 31 | (+) 3457 | -0.008738 |
| 7 2 5 1 | 2 1 2 3 | 98 31 | (+) 3458 | 0.006341 |
| 7 2 5 1 | 2 1 2 3 | 98 31 | (-) 3458 | 0.006114 |
| 3 1 1 2 | 1 1 2 1 | 16 46 | (-) 5056 | -0.006244 |
| 3 1 1 2 | 1 2 2 1 | 16 47 | (-) 5168 | 0.007088 |
| 3 1 1 2 | 1 11 2 1 | 16 56 | (-) 6176 | -0.005481 |
| 3 1 1 2 | 1 15 2 1 | 16 60 | (-) 6624 | 0.006921 |
| 7 1 5 2 | 1 1 2 1 | 97 46 | (+) 5137 | 0.007124 |
| 7 1 5 2 | 2 1 2 1 | 98 46 | (+) 5138 | -0.010169 |
| 7 1 5 2 | 1 9 2 1 | 97 54 | (+) 6033 | -0.006111 |
| 7 1 5 2 | 1 9 2 1 | 97 54 | (-) 6033 | 0.008136 |
| 7 1 5 2 | 2 9 2 1 | 98 54 | (+) 6034 | 0.005425 |
| 7 1 5 2 | 2 9 2 1 | 98 54 | (-) 6034 | -0.006529 |
| 7 1 5 2 | 1 10 2 1 | 97 55 | (+) 6145 | 0.005973 |
| 3 6 1 5 | 1 1 2 2 | 16 97 | (-) 10768 | 0.007306 |
| 3 6 1 5 | 1 1 3 2 | 31 97 | (+) 10783 | -0.008738 |
| 3 6 1 5 | 1 2 2 2 | 16 98 | (+) 10880 | -0.006854 |
| 3 6 1 5 | 1 2 2 2 | 16 98 | (-) 10880 | -0.011545 |
| 3 6 1 5 | 1 2 3 2 | 31 98 | (+) 10895 | 0.006341 |
| 3 6 1 5 | 1 2 3 2 | 31 98 | (-) 10895 | -0.006114 |
| 3 6 1 5 | 1 3 2 2 | 16 99 | (-) 10992 | -0.005752 |
| 4 6 2 5 | 1 1 1 2 | 46 97 | (+) 10798 | -0.006111 |
| 4 6 2 5 | 1 1 1 2 | 46 97 | (-) 10798 | -0.008136 |
| 4 6 2 5 | 2 1 1 2 | 47 97 | (+) 10799 | 0.005973 |
| 4 6 2 5 | 1 2 1 2 | 46 98 | (+) 10910 | 0.005425 |
| 4 6 2 5 | 1 2 1 2 | 46 98 | (-) 10910 | 0.006529 |
| 1 6 3 5 | 20 1 1 2 | 73 97 | (+) 10825 | 0.007124 |
| 1 6 3 5 | 20 2 1 2 | 73 98 | (+) 10937 | -0.010169 |
| 4 1 1 1 | 1 13 1 2 | 1 40 | (-) 15275 | 0.009381 |
| 4 1 1 1 | 8 13 3 2 | 24 40 | (-) 15298 | -0.008969 |
| 4 1 1 1 | 4 14 2 2 | 12 41 | (+) 15356 | -0.005424 |
| 4 1 1 1 | 4 14 2 2 | 12 41 | (-) 15356 | 0.012934 |
| 4 1 1 1 | 5 14 2 2 | 13 41 | (-) 15357 | -0.009199 |
| 4 1 1 1 | 6 14 2 2 | 14 41 | (-) 15358 | 0.005666 |
| 4 1 1 1 | 8 14 2 2 | 16 41 | (-) 15360 | -0.008379 |
| 4 1 1 1 | 2 14 3 2 | 18 41 | (-) 15362 | -0.005684 |
| 4 1 1 1 | 3 5 1 3 | 3 59 | (+) 16607 | -0.018831 |
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.025669 |
| 4 1 1 1 | 4 5 1 3 | 4 59 | (+) 16608 | -0.009645 |
| 4 1 1 1 | 4 5 1 3 | 4 59 | (-) 16608 | 0.008695 |
| 4 1 1 1 | 6 5 1 3 | 6 59 | (+) 16610 | 0.009943 |
| 4 1 1 1 | 6 5 1 3 | 6 59 | (-) 16610 | -0.011469 |
| 4 1 1 1 | 7 5 1 3 | 7 59 | (+) 16611 | 0.008132 |
| 4 1 1 1 | 7 5 1 3 | 7 59 | (-) 16611 | -0.009891 |
| 4 1 1 1 | 8 5 1 3 | 8 59 | (+) 16612 | -0.006110 |
| 4 1 1 1 | 8 5 1 3 | 8 59 | (-) 16612 | 0.007145 |
| 4 1 1 1 | 2 6 3 3 | 18 60 | (+) 16692 | 0.017880 |
| 4 1 1 1 | 2 6 3 3 | 18 60 | (-) 16692 | -0.022220 |
| 4 1 1 1 | 3 6 3 3 | 19 60 | (+) 16693 | -0.008456 |
| 4 1 1 1 | 3 6 3 3 | 19 60 | (-) 16693 | 0.011182 |
| 4 1 1 1 | 4 6 3 3 | 20 60 | (+) 16694 | 0.010782 |
| 4 1 1 1 | 4 6 3 3 | 20 60 | (-) 16694 | -0.013987 |
| 4 1 1 1 | 6 6 3 3 | 22 60 | (-) 16696 | 0.005710 |
| 4 1 1 1 | 7 6 3 3 | 23 60 | (-) 16697 | -0.006974 |
| 3 1 2 1 | 2 13 1 2 | 26 40 | (-) 15300 | -0.006729 |
| 3 1 2 1 | 15 13 1 2 | 39 40 | (-) 15313 | -0.008969 |
| 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | 0.014755 |
| 3 1 2 1 | 7 5 1 3 | 31 59 | (-) 16635 | -0.011173 |
| 3 1 2 1 | 8 5 1 3 | 32 59 | (-) 16636 | 0.007273 |
| 2 1 3 1 | 4 12 1 2 | 43 39 | (-) 15247 | -0.005642 |
| 2 1 3 1 | 2 13 1 2 | 41 40 | (-) 15315 | -0.006729 |
| 2 1 3 1 | 10 4 1 3 | 49 58 | (+) 16583 | -0.005348 |
| 2 1 3 1 | 11 4 1 3 | 50 58 | (-) 16584 | -0.005524 |
| 2 1 3 1 | 6 5 1 3 | 45 59 | (-) 16649 | 0.012975 |
| 2 1 3 1 | 7 5 1 3 | 46 59 | (+) 16650 | 0.008272 |
| 2 1 3 1 | 7 5 1 3 | 46 59 | (-) 16650 | -0.009488 |
| 2 1 3 1 | 8 5 1 3 | 47 59 | (+) 16651 | -0.006417 |
| 2 1 3 1 | 8 5 1 3 | 47 59 | (-) 16651 | 0.007284 |
| 8 1 5 1 | 5 12 2 2 | 67 39 | (-) 15271 | -0.019084 |
| 4 2 1 2 | 7 14 2 1 | 15 95 | (-) 19139 | 0.012975 |
| 4 2 1 2 | 8 14 2 1 | 16 95 | (-) 19140 | -0.009488 |
| 4 2 1 2 | 1 14 3 1 | 17 95 | (-) 19141 | 0.007284 |
| 4 2 1 2 | 3 15 1 1 | 3 96 | (+) 19197 | 0.017880 |
| 4 2 1 2 | 3 15 1 1 | 3 96 | (-) 19197 | -0.022220 |
| 4 2 1 2 | 4 15 1 1 | 4 96 | (+) 19198 | -0.008456 |
| 4 2 1 2 | 4 15 1 1 | 4 96 | (-) 19198 | 0.011182 |
| 4 2 1 2 | 5 15 1 1 | 5 96 | (+) 19199 | 0.010782 |
| 4 2 1 2 | 5 15 1 1 | 5 96 | (-) 19199 | -0.013987 |
| 4 2 1 2 | 7 15 1 1 | 7 96 | (-) 19201 | 0.005710 |
| 4 2 1 2 | 8 15 1 1 | 8 96 | (-) 19202 | -0.006974 |
| 3 2 2 2 | 10 13 1 1 | 34 94 | (+) 19088 | -0.005348 |
| 3 2 2 2 | 11 13 1 1 | 35 94 | (-) 19089 | -0.005524 |
| 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | 0.014755 |
| 3 2 2 2 | 7 14 1 1 | 31 95 | (-) 19155 | -0.011173 |
| 3 2 2 2 | 8 14 1 1 | 32 95 | (-) 19156 | 0.007273 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | (+) 19112 | -0.018831 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | 0.025669 |
| 8 2 5 2 | 5 13 1 1 | 59 94 | (+) 19113 | -0.009645 |
| 8 2 5 2 | 5 13 1 1 | 59 94 | (-) 19113 | 0.008695 |
| 8 2 5 2 | 7 13 1 1 | 61 94 | (+) 19115 | 0.009943 |
| 8 2 5 2 | 7 13 1 1 | 61 94 | (-) 19115 | -0.011469 |
| 8 2 5 2 | 8 13 1 1 | 62 94 | (+) 19116 | 0.008132 |
| 8 2 5 2 | 8 13 1 1 | 62 94 | (-) 19116 | -0.009891 |
| 8 2 5 2 | 1 13 2 1 | 63 94 | (+) 19117 | -0.006110 |
| 8 2 5 2 | 1 13 2 1 | 63 94 | (-) 19117 | 0.007145 |
| 2 3 3 3 | 3 1 1 1 | 42 97 | (+) 19306 | -0.008272 |
| 8 3 5 3 | 7 3 2 1 | 69 99 | (+) 19473 | 0.006417 |
| 3 6 5 1 | 1 1 2 3 | 100 33 | (-) 27982 | 0.016233 |
| 3 6 5 1 | 1 2 2 3 | 100 34 | (-) 28096 | -0.016372 |
| 7 2 1 5 | 1 1 3 2 | 33 100 | (-) 35553 | -0.016233 |
| 7 2 1 5 | 2 1 3 2 | 34 100 | (-) 35554 | 0.016372 |
| 8 1 1 5 | 5 10 3 2 | 21 153 | (-) 48195 | 0.008703 |
| 8 1 1 5 | 6 10 3 2 | 22 153 | (-) 48196 | -0.012697 |
| 8 1 1 5 | 7 10 3 2 | 23 153 | (-) 48197 | -0.006027 |
| 8 1 1 5 | 8 11 1 2 | 8 154 | (-) 48254 | -0.012503 |
| 8 1 1 5 | 3 11 2 2 | 11 154 | (-) 48257 | -0.005466 |
| 8 1 1 5 | 4 11 2 2 | 12 154 | (-) 48258 | 0.006738 |
| 7 1 2 5 | 13 10 1 2 | 37 153 | (-) 48211 | 0.008703 |
| 7 1 2 5 | 14 10 1 2 | 38 153 | (-) 48212 | -0.012697 |
| 7 1 2 5 | 15 10 1 2 | 39 153 | (-) 48213 | -0.006027 |
| 4 1 5 5 | 1 9 2 2 | 65 152 | (-) 48167 | 0.008328 |
| 4 1 5 5 | 2 9 2 2 | 66 152 | (-) 48168 | -0.005484 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.198299
Printed all double excitations greater than 0.005206
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.4401 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0416 %
Double Excitation Contribution (+/-): 0.5245 % / 1.4339 %
||T1||/||T2|| : 7.0755
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.695591 |
| 3 2 | 1 1 | 25 | | -0.695591 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | -0.031053 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | 0.031053 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.198032
Printed all double excitations greater than 0.027988
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.953249
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.953270 25.939787
Converged root to diff. -0.000021 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -105.453638212778799
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.9398 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3099 %
Double Excitation Contribution (+/-): 0.4655 % / 1.2246 %
||T1||/||T2|| : 7.6267
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.592683 |
| 3 2 | 1 1 | 25 | | 0.592683 |
| 4 1 | 1 3 | 17 | | -0.511159 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 2 | 32 16 | (-) 1712 | 0.005284 |
| 3 2 1 1 | 1 2 2 3 | 16 32 | (-) 3488 | -0.005284 |
| 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1728 | -0.005474 |
| 4 2 2 1 | 7 1 1 2 | 52 16 | (-) 1732 | 0.006919 |
| 1 2 3 1 | 20 1 1 2 | 73 16 | (-) 1753 | 0.006238 |
| 1 2 3 1 | 21 1 1 2 | 74 16 | (-) 1754 | -0.007086 |
| 7 2 5 1 | 1 1 2 2 | 97 16 | (-) 1777 | -0.007298 |
| 7 2 5 1 | 2 1 2 2 | 98 16 | (+) 1778 | -0.006849 |
| 7 2 5 1 | 2 1 2 2 | 98 16 | (-) 1778 | 0.011539 |
| 7 2 5 1 | 3 1 2 2 | 99 16 | (-) 1779 | 0.005751 |
| 7 2 5 1 | 1 1 2 3 | 97 31 | (+) 3457 | -0.008725 |
| 7 2 5 1 | 2 1 2 3 | 98 31 | (+) 3458 | 0.006335 |
| 7 2 5 1 | 2 1 2 3 | 98 31 | (-) 3458 | 0.006110 |
| 3 1 1 2 | 1 1 2 1 | 16 46 | (-) 5056 | -0.006238 |
| 3 1 1 2 | 1 2 2 1 | 16 47 | (-) 5168 | 0.007086 |
| 3 1 1 2 | 1 11 2 1 | 16 56 | (-) 6176 | -0.005474 |
| 3 1 1 2 | 1 15 2 1 | 16 60 | (-) 6624 | 0.006919 |
| 7 1 5 2 | 1 1 2 1 | 97 46 | (+) 5137 | 0.007116 |
| 7 1 5 2 | 2 1 2 1 | 98 46 | (+) 5138 | -0.010162 |
| 7 1 5 2 | 1 9 2 1 | 97 54 | (+) 6033 | -0.006099 |
| 7 1 5 2 | 1 9 2 1 | 97 54 | (-) 6033 | 0.008123 |
| 7 1 5 2 | 2 9 2 1 | 98 54 | (+) 6034 | 0.005420 |
| 7 1 5 2 | 2 9 2 1 | 98 54 | (-) 6034 | -0.006523 |
| 7 1 5 2 | 1 10 2 1 | 97 55 | (+) 6145 | 0.005963 |
| 3 6 1 5 | 1 1 2 2 | 16 97 | (-) 10768 | 0.007298 |
| 3 6 1 5 | 1 1 3 2 | 31 97 | (+) 10783 | -0.008725 |
| 3 6 1 5 | 1 2 2 2 | 16 98 | (+) 10880 | -0.006849 |
| 3 6 1 5 | 1 2 2 2 | 16 98 | (-) 10880 | -0.011539 |
| 3 6 1 5 | 1 2 3 2 | 31 98 | (+) 10895 | 0.006335 |
| 3 6 1 5 | 1 2 3 2 | 31 98 | (-) 10895 | -0.006110 |
| 3 6 1 5 | 1 3 2 2 | 16 99 | (-) 10992 | -0.005751 |
| 4 6 2 5 | 1 1 1 2 | 46 97 | (+) 10798 | -0.006099 |
| 4 6 2 5 | 1 1 1 2 | 46 97 | (-) 10798 | -0.008123 |
| 4 6 2 5 | 2 1 1 2 | 47 97 | (+) 10799 | 0.005963 |
| 4 6 2 5 | 1 2 1 2 | 46 98 | (+) 10910 | 0.005420 |
| 4 6 2 5 | 1 2 1 2 | 46 98 | (-) 10910 | 0.006523 |
| 1 6 3 5 | 20 1 1 2 | 73 97 | (+) 10825 | 0.007116 |
| 1 6 3 5 | 20 2 1 2 | 73 98 | (+) 10937 | -0.010162 |
| 4 1 1 1 | 1 13 1 2 | 1 40 | (-) 15275 | 0.009377 |
| 4 1 1 1 | 8 13 3 2 | 24 40 | (-) 15298 | -0.008957 |
| 4 1 1 1 | 4 14 2 2 | 12 41 | (+) 15356 | -0.005414 |
| 4 1 1 1 | 4 14 2 2 | 12 41 | (-) 15356 | 0.012920 |
| 4 1 1 1 | 5 14 2 2 | 13 41 | (-) 15357 | -0.009192 |
| 4 1 1 1 | 6 14 2 2 | 14 41 | (-) 15358 | 0.005663 |
| 4 1 1 1 | 8 14 2 2 | 16 41 | (-) 15360 | -0.008376 |
| 4 1 1 1 | 2 14 3 2 | 18 41 | (-) 15362 | -0.005684 |
| 4 1 1 1 | 3 5 1 3 | 3 59 | (+) 16607 | -0.018789 |
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.025618 |
| 4 1 1 1 | 4 5 1 3 | 4 59 | (+) 16608 | -0.009624 |
| 4 1 1 1 | 4 5 1 3 | 4 59 | (-) 16608 | 0.008678 |
| 4 1 1 1 | 6 5 1 3 | 6 59 | (+) 16610 | 0.009932 |
| 4 1 1 1 | 6 5 1 3 | 6 59 | (-) 16610 | -0.011457 |
| 4 1 1 1 | 7 5 1 3 | 7 59 | (+) 16611 | 0.008126 |
| 4 1 1 1 | 7 5 1 3 | 7 59 | (-) 16611 | -0.009886 |
| 4 1 1 1 | 8 5 1 3 | 8 59 | (+) 16612 | -0.006108 |
| 4 1 1 1 | 8 5 1 3 | 8 59 | (-) 16612 | 0.007142 |
| 4 1 1 1 | 2 6 3 3 | 18 60 | (+) 16692 | 0.017843 |
| 4 1 1 1 | 2 6 3 3 | 18 60 | (-) 16692 | -0.022179 |
| 4 1 1 1 | 3 6 3 3 | 19 60 | (+) 16693 | -0.008442 |
| 4 1 1 1 | 3 6 3 3 | 19 60 | (-) 16693 | 0.011167 |
| 4 1 1 1 | 4 6 3 3 | 20 60 | (+) 16694 | 0.010772 |
| 4 1 1 1 | 4 6 3 3 | 20 60 | (-) 16694 | -0.013975 |
| 4 1 1 1 | 6 6 3 3 | 22 60 | (-) 16696 | 0.005707 |
| 4 1 1 1 | 7 6 3 3 | 23 60 | (-) 16697 | -0.006974 |
| 3 1 2 1 | 2 13 1 2 | 26 40 | (-) 15300 | -0.006725 |
| 3 1 2 1 | 15 13 1 2 | 39 40 | (-) 15313 | -0.008957 |
| 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | 0.014727 |
| 3 1 2 1 | 7 5 1 3 | 31 59 | (-) 16635 | -0.011163 |
| 3 1 2 1 | 8 5 1 3 | 32 59 | (-) 16636 | 0.007267 |
| 2 1 3 1 | 4 12 1 2 | 43 39 | (-) 15247 | -0.005638 |
| 2 1 3 1 | 2 13 1 2 | 41 40 | (-) 15315 | -0.006725 |
| 2 1 3 1 | 10 4 1 3 | 49 58 | (+) 16583 | -0.005341 |
| 2 1 3 1 | 11 4 1 3 | 50 58 | (-) 16584 | -0.005522 |
| 2 1 3 1 | 6 5 1 3 | 45 59 | (-) 16649 | 0.012949 |
| 2 1 3 1 | 7 5 1 3 | 46 59 | (+) 16650 | 0.008262 |
| 2 1 3 1 | 7 5 1 3 | 46 59 | (-) 16650 | -0.009479 |
| 2 1 3 1 | 8 5 1 3 | 47 59 | (+) 16651 | -0.006409 |
| 2 1 3 1 | 8 5 1 3 | 47 59 | (-) 16651 | 0.007278 |
| 8 1 5 1 | 5 12 2 2 | 67 39 | (-) 15271 | -0.019061 |
| 4 2 1 2 | 7 14 2 1 | 15 95 | (-) 19139 | 0.012949 |
| 4 2 1 2 | 8 14 2 1 | 16 95 | (-) 19140 | -0.009479 |
| 4 2 1 2 | 1 14 3 1 | 17 95 | (-) 19141 | 0.007278 |
| 4 2 1 2 | 3 15 1 1 | 3 96 | (+) 19197 | 0.017843 |
| 4 2 1 2 | 3 15 1 1 | 3 96 | (-) 19197 | -0.022179 |
| 4 2 1 2 | 4 15 1 1 | 4 96 | (+) 19198 | -0.008442 |
| 4 2 1 2 | 4 15 1 1 | 4 96 | (-) 19198 | 0.011167 |
| 4 2 1 2 | 5 15 1 1 | 5 96 | (+) 19199 | 0.010772 |
| 4 2 1 2 | 5 15 1 1 | 5 96 | (-) 19199 | -0.013975 |
| 4 2 1 2 | 7 15 1 1 | 7 96 | (-) 19201 | 0.005707 |
| 4 2 1 2 | 8 15 1 1 | 8 96 | (-) 19202 | -0.006974 |
| 3 2 2 2 | 10 13 1 1 | 34 94 | (+) 19088 | -0.005341 |
| 3 2 2 2 | 11 13 1 1 | 35 94 | (-) 19089 | -0.005522 |
| 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | 0.014727 |
| 3 2 2 2 | 7 14 1 1 | 31 95 | (-) 19155 | -0.011163 |
| 3 2 2 2 | 8 14 1 1 | 32 95 | (-) 19156 | 0.007267 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | (+) 19112 | -0.018789 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | 0.025618 |
| 8 2 5 2 | 5 13 1 1 | 59 94 | (+) 19113 | -0.009624 |
| 8 2 5 2 | 5 13 1 1 | 59 94 | (-) 19113 | 0.008678 |
| 8 2 5 2 | 7 13 1 1 | 61 94 | (+) 19115 | 0.009932 |
| 8 2 5 2 | 7 13 1 1 | 61 94 | (-) 19115 | -0.011457 |
| 8 2 5 2 | 8 13 1 1 | 62 94 | (+) 19116 | 0.008126 |
| 8 2 5 2 | 8 13 1 1 | 62 94 | (-) 19116 | -0.009886 |
| 8 2 5 2 | 1 13 2 1 | 63 94 | (+) 19117 | -0.006108 |
| 8 2 5 2 | 1 13 2 1 | 63 94 | (-) 19117 | 0.007142 |
| 2 3 3 3 | 3 1 1 1 | 42 97 | (+) 19306 | -0.008262 |
| 8 3 5 3 | 7 3 2 1 | 69 99 | (+) 19473 | 0.006409 |
| 3 6 5 1 | 1 1 2 3 | 100 33 | (-) 27982 | 0.016210 |
| 3 6 5 1 | 1 2 2 3 | 100 34 | (-) 28096 | -0.016361 |
| 7 2 1 5 | 1 1 3 2 | 33 100 | (-) 35553 | -0.016210 |
| 7 2 1 5 | 2 1 3 2 | 34 100 | (-) 35554 | 0.016361 |
| 8 1 1 5 | 5 10 3 2 | 21 153 | (-) 48195 | 0.008696 |
| 8 1 1 5 | 6 10 3 2 | 22 153 | (-) 48196 | -0.012690 |
| 8 1 1 5 | 7 10 3 2 | 23 153 | (-) 48197 | -0.006026 |
| 8 1 1 5 | 8 11 1 2 | 8 154 | (-) 48254 | -0.012495 |
| 8 1 1 5 | 3 11 2 2 | 11 154 | (-) 48257 | -0.005462 |
| 8 1 1 5 | 4 11 2 2 | 12 154 | (-) 48258 | 0.006737 |
| 7 1 2 5 | 13 10 1 2 | 37 153 | (-) 48211 | 0.008696 |
| 7 1 2 5 | 14 10 1 2 | 38 153 | (-) 48212 | -0.012690 |
| 7 1 2 5 | 15 10 1 2 | 39 153 | (-) 48213 | -0.006026 |
| 4 1 5 5 | 1 9 2 2 | 65 152 | (-) 48167 | 0.008322 |
| 4 1 5 5 | 2 9 2 2 | 66 152 | (-) 48168 | -0.005481 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.198303
Printed all double excitations greater than 0.005200
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 59136
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.682070
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5553202945 15.1110338931
2 0.6068481982 16.5131794774
3 0.6805210614 18.5179200634
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -105.851587563593554
@@ 5 2 -105.800059659925665
@@ 5 3 -105.726386796737387
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.1110 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9538 %
Double Excitation Contribution : 5.0462 %
||T1||/||T2|| : 4.3378
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 144 | | 0.925190 |
| 5 1 | 1 3 | 57 | | -0.280889 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | 0.052943 |
| 5 5 1 5 | 23 3 2 2 | 51 142 | 24021 | 0.073981 |
| 1 5 5 5 | 20 2 1 2 | 136 141 | 23936 | -0.116519 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.194888
Printed all double excitations greater than 0.044928
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5132 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0629 %
Double Excitation Contribution : 5.9371 %
||T1||/||T2|| : 3.9803
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 144 | | 0.259567 |
| 1 5 | 2 2 | 145 | | -0.376733 |
| 5 1 | 1 3 | 57 | | 0.847939 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | -0.082255 |
| 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.097905 |
| 1 5 5 5 | 17 3 1 2 | 133 142 | 24103 | 0.049823 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.193972
Printed all double excitations greater than 0.048732
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.5179 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9625 %
Double Excitation Contribution : 5.0375 %
||T1||/||T2|| : 4.3418
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 2 2 | 145 | | 0.895728 |
| 5 1 | 1 3 | 57 | | 0.342981 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 25 3 1 1 | 141 84 | 14251 | -0.046307 |
| 6 3 2 3 | 9 4 1 1 | 93 100 | 16923 | -0.046307 |
| 5 5 1 5 | 20 4 2 2 | 48 143 | 24188 | 0.093296 |
| 1 5 5 5 | 21 2 1 2 | 137 141 | 23937 | -0.046700 |
| 1 5 5 5 | 17 3 1 2 | 133 142 | 24103 | -0.070890 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.194897
Printed all double excitations greater than 0.044889
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= 0.680521
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.555320 15.111025
2 0.606847 16.513157
3 0.680520 18.517894
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 -105.726387771910012
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.1110 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9538 %
Double Excitation Contribution : 5.0462 %
||T1||/||T2|| : 4.3378
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 144 | | 0.925190 |
| 5 1 | 1 3 | 57 | | -0.280888 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | 0.052943 |
| 5 5 1 5 | 23 3 2 2 | 51 142 | 24021 | 0.073981 |
| 1 5 5 5 | 20 2 1 2 | 136 141 | 23936 | -0.116519 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.194888
Printed all double excitations greater than 0.044928
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5132 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0629 %
Double Excitation Contribution : 5.9371 %
||T1||/||T2|| : 3.9803
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 144 | | 0.259563 |
| 1 5 | 2 2 | 145 | | -0.376735 |
| 5 1 | 1 3 | 57 | | 0.847939 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | -0.082256 |
| 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.097905 |
| 1 5 5 5 | 17 3 1 2 | 133 142 | 24103 | 0.049823 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.193972
Printed all double excitations greater than 0.048732
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.5179 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9625 %
Double Excitation Contribution : 5.0375 %
||T1||/||T2|| : 4.3418
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 2 2 | 145 | | 0.895727 |
| 5 1 | 1 3 | 57 | | 0.342983 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 25 3 1 1 | 141 84 | 14251 | -0.046307 |
| 6 3 2 3 | 9 4 1 1 | 93 100 | 16923 | -0.046307 |
| 5 5 1 5 | 20 4 2 2 | 48 143 | 24188 | 0.093296 |
| 1 5 5 5 | 21 2 1 2 | 137 141 | 23937 | -0.046700 |
| 1 5 5 5 | 17 3 1 2 | 133 142 | 24103 | -0.070890 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.194897
Printed all double excitations greater than 0.044889
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= 0.606847
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.555328 15.111256
2 0.606868 16.513727
Converged root to diff. -0.000021 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -105.800039523472194
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.1113 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9768 %
Double Excitation Contribution : 5.0232 %
||T1||/||T2|| : 4.3483
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 144 | | 0.925305 |
| 5 1 | 1 3 | 57 | | -0.280931 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | 0.052791 |
| 5 5 1 5 | 23 3 2 2 | 51 142 | 24021 | 0.073798 |
| 1 5 5 5 | 20 2 1 2 | 136 141 | 23936 | -0.116089 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.194912
Printed all double excitations greater than 0.044825
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5137 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0972 %
Double Excitation Contribution : 5.9028 %
||T1||/||T2|| : 3.9926
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 144 | | 0.259527 |
| 1 5 | 2 2 | 145 | | -0.376846 |
| 5 1 | 1 3 | 57 | | 0.848104 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | -0.081836 |
| 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.097469 |
| 1 5 5 5 | 17 3 1 2 | 133 142 | 24103 | 0.049624 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.194007
Printed all double excitations greater than 0.048591
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.555328
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.555335 15.111424
Converged root to diff. -0.000006 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -105.851573214948516
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.1114 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9923 %
Double Excitation Contribution : 5.0077 %
||T1||/||T2|| : 4.3554
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 144 | | 0.925381 |
| 5 1 | 1 3 | 57 | | -0.280958 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | 0.052683 |
| 5 5 1 5 | 23 3 2 2 | 51 142 | 24021 | 0.073678 |
| 1 5 5 5 | 20 2 1 2 | 136 141 | 23936 | -0.115802 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.194928
Printed all double excitations greater than 0.044756
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 118102
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.672361
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5135412742 13.9741689193
2 0.6023073373 16.3896163683
3 0.6709978919 18.2587814397
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -105.893366583913775
@@ 5 2 -105.804600520768460
@@ 5 3 -105.735909966219680
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9742 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1692 %
Double Excitation Contribution (+/-): 0.1696 % / 0.6612 %
||T1||/||T2|| : 10.9252
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 144 | | 0.890033 |
| 5 1 | 1 3 | 57 | | -0.410059 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | -0.008675 |
| 5 1 1 1 | 4 2 3 3 | 60 56 | (-) 9410 | 0.005682 |
| 5 1 1 1 | 5 2 3 3 | 61 56 | (-) 9411 | 0.008384 |
| 5 1 1 1 | 6 2 3 3 | 62 56 | (-) 9412 | -0.004119 |
| 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | -0.007998 |
| 5 1 1 1 | 26 3 2 3 | 54 57 | (-) 9574 | -0.005343 |
| 5 1 1 1 | 17 6 2 3 | 45 60 | (-) 10075 | -0.008474 |
| 5 1 1 1 | 11 8 2 3 | 39 62 | (-) 10409 | -0.007501 |
| 5 1 1 1 | 2 11 2 3 | 30 65 | (-) 10910 | 0.003708 |
| 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | 0.004811 |
| 6 1 2 1 | 2 2 1 3 | 86 56 | (-) 9436 | -0.004322 |
| 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | -0.007998 |
| 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | 0.004811 |
| 7 1 3 1 | 1 2 1 3 | 101 56 | (-) 9451 | -0.004322 |
| 1 1 5 1 | 25 1 1 2 | 141 28 | (-) 4731 | 0.004376 |
| 1 1 5 1 | 26 2 1 3 | 142 56 | (-) 9492 | 0.009784 |
| 1 1 5 1 | 27 2 1 3 | 143 56 | (-) 9493 | -0.007668 |
| 1 1 5 1 | 1 2 2 3 | 144 56 | (+) 9494 | -0.003789 |
| 1 1 5 1 | 1 2 2 3 | 144 56 | (-) 9494 | 0.009034 |
| 1 1 5 1 | 3 2 2 3 | 146 56 | (-) 9496 | -0.006471 |
| 1 1 5 1 | 5 2 2 3 | 148 56 | (-) 9498 | -0.004770 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.004035 |
| 7 2 3 2 | 16 2 1 1 | 116 83 | (-) 14056 | 0.004015 |
| 7 2 3 2 | 13 3 1 1 | 113 84 | (-) 14223 | -0.007399 |
| 7 2 3 2 | 10 4 1 1 | 110 85 | (-) 14390 | -0.004677 |
| 1 2 5 2 | 27 2 1 1 | 143 83 | (+) 14083 | 0.005603 |
| 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | 0.010807 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | -0.010357 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.017920 |
| 1 2 5 2 | 21 4 1 1 | 137 85 | (+) 14417 | -0.006635 |
| 1 2 5 2 | 21 4 1 1 | 137 85 | (-) 14417 | -0.009794 |
| 1 2 5 2 | 18 5 1 1 | 134 86 | (-) 14584 | -0.005313 |
| 5 3 1 3 | 12 3 3 1 | 68 99 | (-) 16728 | 0.004015 |
| 5 3 1 3 | 9 4 3 1 | 65 100 | (-) 16895 | -0.007399 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.004035 |
| 5 3 1 3 | 6 5 3 1 | 62 101 | (-) 17062 | -0.004677 |
| 6 3 2 3 | 11 3 1 1 | 95 99 | (+) 16755 | 0.005603 |
| 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | 0.010807 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | -0.010357 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.017920 |
| 6 3 2 3 | 5 5 1 1 | 89 101 | (+) 17089 | -0.006635 |
| 6 3 2 3 | 5 5 1 1 | 89 101 | (-) 17089 | -0.009794 |
| 6 3 2 3 | 2 6 1 1 | 86 102 | (-) 17256 | -0.005313 |
| 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | 0.011380 |
| 5 5 1 5 | 10 3 1 2 | 10 142 | (-) 23980 | 0.006659 |
| 5 5 1 5 | 23 3 2 2 | 51 142 | (-) 24021 | -0.017910 |
| 5 5 1 5 | 24 3 2 2 | 52 142 | (-) 24022 | 0.014590 |
| 5 5 1 5 | 25 3 2 2 | 53 142 | (-) 24023 | -0.012025 |
| 5 5 1 5 | 27 3 2 2 | 55 142 | (-) 24025 | 0.012217 |
| 5 5 1 5 | 1 3 3 2 | 57 142 | (-) 24027 | 0.007776 |
| 5 5 1 5 | 11 7 2 2 | 39 146 | (-) 24689 | -0.006425 |
| 7 5 3 5 | 13 2 1 2 | 113 141 | (-) 23913 | -0.003987 |
| 7 5 3 5 | 15 9 1 2 | 115 148 | (-) 25105 | 0.007543 |
| 1 5 5 5 | 20 2 1 2 | 136 141 | (-) 23936 | 0.016076 |
| 1 5 5 5 | 24 2 1 2 | 140 141 | (-) 23940 | -0.014213 |
| 1 5 5 5 | 27 2 1 2 | 143 141 | (-) 23943 | -0.004889 |
| 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | 0.011380 |
| 1 5 5 5 | 22 2 2 2 | 165 141 | (-) 23965 | 0.006659 |
| 1 5 5 5 | 17 3 1 2 | 133 142 | (+) 24103 | 0.008124 |
| 1 5 5 5 | 17 3 1 2 | 133 142 | (-) 24103 | 0.007148 |
| 1 5 5 5 | 11 5 1 2 | 127 144 | (+) 24437 | -0.009057 |
| 1 5 5 5 | 11 5 1 2 | 127 144 | (-) 24437 | -0.006791 |
| 1 5 5 5 | 8 6 1 2 | 124 145 | (+) 24604 | -0.006565 |
| 1 5 5 5 | 8 6 1 2 | 124 145 | (-) 24604 | 0.011891 |
| 1 5 5 5 | 5 7 1 2 | 121 146 | (+) 24771 | 0.005841 |
| 6 2 1 1 | 12 3 1 2 | 12 18 | (-) 30340 | -0.004446 |
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.006447 |
| 2 2 5 1 | 10 3 1 3 | 94 33 | (-) 32132 | -0.009330 |
| 2 2 5 1 | 8 4 1 3 | 92 34 | (-) 32244 | -0.004094 |
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.004923 |
| 5 1 2 2 | 1 3 1 1 | 49 48 | (+) 33797 | -0.007975 |
| 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | 0.005187 |
| 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | 0.008791 |
| 6 6 1 5 | 14 3 1 2 | 14 99 | (-) 39576 | -0.009393 |
| 5 6 2 5 | 13 2 1 2 | 61 98 | (-) 39509 | 0.007838 |
| 5 6 2 5 | 14 2 1 2 | 62 98 | (-) 39510 | -0.004609 |
| 5 6 2 5 | 28 2 1 2 | 76 98 | (+) 39524 | 0.010046 |
| 5 6 2 5 | 26 3 1 2 | 74 99 | (+) 39636 | -0.006514 |
| 5 6 2 5 | 24 4 1 2 | 72 100 | (+) 39748 | 0.004732 |
| 5 6 2 5 | 20 6 1 2 | 68 102 | (-) 39972 | 0.004007 |
| 8 6 3 5 | 2 2 1 2 | 78 98 | (+) 39526 | -0.004178 |
| 8 6 3 5 | 2 2 1 2 | 78 98 | (-) 39526 | 0.005041 |
| 2 6 5 5 | 4 2 2 2 | 103 98 | (-) 39551 | -0.005041 |
| 7 3 1 1 | 4 3 2 2 | 20 18 | (-) 43116 | -0.004446 |
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.006447 |
| 3 3 5 1 | 3 3 2 3 | 102 33 | (-) 44908 | -0.009330 |
| 3 3 5 1 | 1 4 2 3 | 100 34 | (-) 45020 | -0.004094 |
| 7 1 1 3 | 1 3 3 1 | 33 56 | (+) 47461 | -0.007975 |
| 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | 0.005187 |
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.004923 |
| 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | 0.008791 |
| 7 7 1 5 | 14 3 1 2 | 14 99 | (-) 52344 | -0.009393 |
| 5 7 3 5 | 5 2 1 2 | 61 98 | (-) 52277 | 0.007838 |
| 5 7 3 5 | 6 2 1 2 | 62 98 | (-) 52278 | -0.004609 |
| 5 7 3 5 | 20 2 1 2 | 76 98 | (-) 52292 | -0.005041 |
| 5 7 3 5 | 28 2 1 2 | 84 98 | (+) 52300 | 0.010046 |
| 5 7 3 5 | 26 3 1 2 | 82 99 | (+) 52412 | -0.006514 |
| 5 7 3 5 | 24 4 1 2 | 80 100 | (+) 52524 | 0.004732 |
| 5 7 3 5 | 20 6 1 2 | 76 102 | (-) 52748 | 0.004007 |
| 3 7 5 5 | 2 2 1 2 | 86 98 | (+) 52302 | 0.004178 |
| 3 7 5 5 | 2 2 1 2 | 86 98 | (-) 52302 | -0.005041 |
| 6 8 3 5 | 1 1 1 2 | 41 63 | (+) 58431 | -0.004178 |
| 6 8 3 5 | 16 1 1 2 | 56 63 | (+) 58446 | -0.004178 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.199167
Printed all double excitations greater than 0.003646
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.3896 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2937 %
Double Excitation Contribution (+/-): 0.3544 % / 1.3519 %
||T1||/||T2|| : 7.5899
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 144 | | 0.387031 |
| 1 5 | 2 2 | 145 | | -0.439053 |
| 5 1 | 1 3 | 57 | | 0.790524 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | 0.044019 |
| 5 5 1 5 | 23 3 2 2 | 51 142 | (-) 24021 | -0.030790 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.198286
Printed all double excitations greater than 0.026125
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.2588 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4781 %
Double Excitation Contribution (+/-): 0.3109 % / 1.2109 %
||T1||/||T2|| : 8.0442
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 2 2 | 145 | | 0.884313 |
| 5 1 | 1 3 | 57 | | 0.393164 |
+-----------------------------------------------------------------------------+
| 1 5 5 5 | 17 3 1 2 | 133 142 | (-) 24103 | 0.044871 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.198472
Printed all double excitations greater than 0.024673
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= 0.670998
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.513539 13.974119
2 0.602304 16.389520
3 0.670995 18.258703
Converged root to diff. 0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -105.735912855301791
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9741 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1692 %
Double Excitation Contribution (+/-): 0.1696 % / 0.6612 %
||T1||/||T2|| : 10.9253
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 144 | | 0.890032 |
| 5 1 | 1 3 | 57 | | -0.410061 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | -0.008675 |
| 5 1 1 1 | 4 2 3 3 | 60 56 | (-) 9410 | 0.005682 |
| 5 1 1 1 | 5 2 3 3 | 61 56 | (-) 9411 | 0.008385 |
| 5 1 1 1 | 6 2 3 3 | 62 56 | (-) 9412 | -0.004119 |
| 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | -0.007998 |
| 5 1 1 1 | 26 3 2 3 | 54 57 | (-) 9574 | -0.005343 |
| 5 1 1 1 | 17 6 2 3 | 45 60 | (-) 10075 | -0.008474 |
| 5 1 1 1 | 11 8 2 3 | 39 62 | (-) 10409 | -0.007501 |
| 5 1 1 1 | 2 11 2 3 | 30 65 | (-) 10910 | 0.003708 |
| 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | 0.004811 |
| 6 1 2 1 | 2 2 1 3 | 86 56 | (-) 9436 | -0.004322 |
| 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | -0.007998 |
| 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | 0.004811 |
| 7 1 3 1 | 1 2 1 3 | 101 56 | (-) 9451 | -0.004322 |
| 1 1 5 1 | 25 1 1 2 | 141 28 | (-) 4731 | 0.004376 |
| 1 1 5 1 | 26 2 1 3 | 142 56 | (-) 9492 | 0.009784 |
| 1 1 5 1 | 27 2 1 3 | 143 56 | (-) 9493 | -0.007668 |
| 1 1 5 1 | 1 2 2 3 | 144 56 | (+) 9494 | -0.003789 |
| 1 1 5 1 | 1 2 2 3 | 144 56 | (-) 9494 | 0.009035 |
| 1 1 5 1 | 3 2 2 3 | 146 56 | (-) 9496 | -0.006471 |
| 1 1 5 1 | 5 2 2 3 | 148 56 | (-) 9498 | -0.004770 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.004035 |
| 7 2 3 2 | 16 2 1 1 | 116 83 | (-) 14056 | 0.004015 |
| 7 2 3 2 | 13 3 1 1 | 113 84 | (-) 14223 | -0.007399 |
| 7 2 3 2 | 10 4 1 1 | 110 85 | (-) 14390 | -0.004677 |
| 1 2 5 2 | 27 2 1 1 | 143 83 | (+) 14083 | 0.005603 |
| 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | 0.010807 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | -0.010357 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.017920 |
| 1 2 5 2 | 21 4 1 1 | 137 85 | (+) 14417 | -0.006635 |
| 1 2 5 2 | 21 4 1 1 | 137 85 | (-) 14417 | -0.009794 |
| 1 2 5 2 | 18 5 1 1 | 134 86 | (-) 14584 | -0.005313 |
| 5 3 1 3 | 12 3 3 1 | 68 99 | (-) 16728 | 0.004015 |
| 5 3 1 3 | 9 4 3 1 | 65 100 | (-) 16895 | -0.007399 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.004035 |
| 5 3 1 3 | 6 5 3 1 | 62 101 | (-) 17062 | -0.004677 |
| 6 3 2 3 | 11 3 1 1 | 95 99 | (+) 16755 | 0.005603 |
| 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | 0.010807 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | -0.010357 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.017920 |
| 6 3 2 3 | 5 5 1 1 | 89 101 | (+) 17089 | -0.006635 |
| 6 3 2 3 | 5 5 1 1 | 89 101 | (-) 17089 | -0.009794 |
| 6 3 2 3 | 2 6 1 1 | 86 102 | (-) 17256 | -0.005313 |
| 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | 0.011380 |
| 5 5 1 5 | 10 3 1 2 | 10 142 | (-) 23980 | 0.006659 |
| 5 5 1 5 | 23 3 2 2 | 51 142 | (-) 24021 | -0.017910 |
| 5 5 1 5 | 24 3 2 2 | 52 142 | (-) 24022 | 0.014590 |
| 5 5 1 5 | 25 3 2 2 | 53 142 | (-) 24023 | -0.012025 |
| 5 5 1 5 | 27 3 2 2 | 55 142 | (-) 24025 | 0.012217 |
| 5 5 1 5 | 1 3 3 2 | 57 142 | (-) 24027 | 0.007776 |
| 5 5 1 5 | 11 7 2 2 | 39 146 | (-) 24689 | -0.006425 |
| 7 5 3 5 | 13 2 1 2 | 113 141 | (-) 23913 | -0.003987 |
| 7 5 3 5 | 15 9 1 2 | 115 148 | (-) 25105 | 0.007543 |
| 1 5 5 5 | 20 2 1 2 | 136 141 | (-) 23936 | 0.016076 |
| 1 5 5 5 | 24 2 1 2 | 140 141 | (-) 23940 | -0.014213 |
| 1 5 5 5 | 27 2 1 2 | 143 141 | (-) 23943 | -0.004889 |
| 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | 0.011380 |
| 1 5 5 5 | 22 2 2 2 | 165 141 | (-) 23965 | 0.006659 |
| 1 5 5 5 | 17 3 1 2 | 133 142 | (+) 24103 | 0.008124 |
| 1 5 5 5 | 17 3 1 2 | 133 142 | (-) 24103 | 0.007148 |
| 1 5 5 5 | 11 5 1 2 | 127 144 | (+) 24437 | -0.009057 |
| 1 5 5 5 | 11 5 1 2 | 127 144 | (-) 24437 | -0.006791 |
| 1 5 5 5 | 8 6 1 2 | 124 145 | (+) 24604 | -0.006565 |
| 1 5 5 5 | 8 6 1 2 | 124 145 | (-) 24604 | 0.011891 |
| 1 5 5 5 | 5 7 1 2 | 121 146 | (+) 24771 | 0.005841 |
| 6 2 1 1 | 12 3 1 2 | 12 18 | (-) 30340 | -0.004446 |
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.006447 |
| 2 2 5 1 | 10 3 1 3 | 94 33 | (-) 32132 | -0.009330 |
| 2 2 5 1 | 8 4 1 3 | 92 34 | (-) 32244 | -0.004094 |
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.004923 |
| 5 1 2 2 | 1 3 1 1 | 49 48 | (+) 33797 | -0.007975 |
| 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | 0.005187 |
| 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | 0.008791 |
| 6 6 1 5 | 14 3 1 2 | 14 99 | (-) 39576 | -0.009393 |
| 5 6 2 5 | 13 2 1 2 | 61 98 | (-) 39509 | 0.007838 |
| 5 6 2 5 | 14 2 1 2 | 62 98 | (-) 39510 | -0.004609 |
| 5 6 2 5 | 28 2 1 2 | 76 98 | (+) 39524 | 0.010046 |
| 5 6 2 5 | 26 3 1 2 | 74 99 | (+) 39636 | -0.006514 |
| 5 6 2 5 | 24 4 1 2 | 72 100 | (+) 39748 | 0.004732 |
| 5 6 2 5 | 20 6 1 2 | 68 102 | (-) 39972 | 0.004007 |
| 8 6 3 5 | 2 2 1 2 | 78 98 | (+) 39526 | -0.004178 |
| 8 6 3 5 | 2 2 1 2 | 78 98 | (-) 39526 | 0.005041 |
| 2 6 5 5 | 4 2 2 2 | 103 98 | (-) 39551 | -0.005041 |
| 7 3 1 1 | 4 3 2 2 | 20 18 | (-) 43116 | -0.004446 |
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.006447 |
| 3 3 5 1 | 3 3 2 3 | 102 33 | (-) 44908 | -0.009330 |
| 3 3 5 1 | 1 4 2 3 | 100 34 | (-) 45020 | -0.004094 |
| 7 1 1 3 | 1 3 3 1 | 33 56 | (+) 47461 | -0.007975 |
| 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | 0.005187 |
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.004923 |
| 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | 0.008791 |
| 7 7 1 5 | 14 3 1 2 | 14 99 | (-) 52344 | -0.009393 |
| 5 7 3 5 | 5 2 1 2 | 61 98 | (-) 52277 | 0.007838 |
| 5 7 3 5 | 6 2 1 2 | 62 98 | (-) 52278 | -0.004609 |
| 5 7 3 5 | 20 2 1 2 | 76 98 | (-) 52292 | -0.005041 |
| 5 7 3 5 | 28 2 1 2 | 84 98 | (+) 52300 | 0.010046 |
| 5 7 3 5 | 26 3 1 2 | 82 99 | (+) 52412 | -0.006514 |
| 5 7 3 5 | 24 4 1 2 | 80 100 | (+) 52524 | 0.004732 |
| 5 7 3 5 | 20 6 1 2 | 76 102 | (-) 52748 | 0.004007 |
| 3 7 5 5 | 2 2 1 2 | 86 98 | (+) 52302 | 0.004178 |
| 3 7 5 5 | 2 2 1 2 | 86 98 | (-) 52302 | -0.005041 |
| 6 8 3 5 | 1 1 1 2 | 41 63 | (+) 58431 | -0.004178 |
| 6 8 3 5 | 16 1 1 2 | 56 63 | (+) 58446 | -0.004178 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.199167
Printed all double excitations greater than 0.003646
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.3895 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2937 %
Double Excitation Contribution (+/-): 0.3544 % / 1.3519 %
||T1||/||T2|| : 7.5899
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 144 | | 0.387034 |
| 1 5 | 2 2 | 145 | | -0.439045 |
| 5 1 | 1 3 | 57 | | 0.790527 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | 0.044019 |
| 5 5 1 5 | 23 3 2 2 | 51 142 | (-) 24021 | -0.030790 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.198286
Printed all double excitations greater than 0.026125
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.2587 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4782 %
Double Excitation Contribution (+/-): 0.3109 % / 1.2109 %
||T1||/||T2|| : 8.0442
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 2 2 | 145 | | 0.884317 |
| 5 1 | 1 3 | 57 | | 0.393156 |
+-----------------------------------------------------------------------------+
| 1 5 5 5 | 17 3 1 2 | 133 142 | (-) 24103 | 0.044871 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.198472
Printed all double excitations greater than 0.024673
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= 0.602304
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.513511 13.973354
2 0.602301 16.389437
Converged root to diff. 0.000003 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -105.804607119356703
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9734 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1720 %
Double Excitation Contribution (+/-): 0.1690 % / 0.6590 %
||T1||/||T2|| : 10.9443
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 144 | | 0.889996 |
| 5 1 | 1 3 | 57 | | -0.410190 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | -0.008635 |
| 5 1 1 1 | 4 2 3 3 | 60 56 | (-) 9410 | 0.005674 |
| 5 1 1 1 | 5 2 3 3 | 61 56 | (-) 9411 | 0.008378 |
| 5 1 1 1 | 6 2 3 3 | 62 56 | (-) 9412 | -0.004118 |
| 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | -0.007972 |
| 5 1 1 1 | 26 3 2 3 | 54 57 | (-) 9574 | -0.005329 |
| 5 1 1 1 | 17 6 2 3 | 45 60 | (-) 10075 | -0.008463 |
| 5 1 1 1 | 11 8 2 3 | 39 62 | (-) 10409 | -0.007496 |
| 5 1 1 1 | 2 11 2 3 | 30 65 | (-) 10910 | 0.003705 |
| 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | 0.004805 |
| 6 1 2 1 | 2 2 1 3 | 86 56 | (-) 9436 | -0.004316 |
| 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | -0.007972 |
| 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | 0.004805 |
| 7 1 3 1 | 1 2 1 3 | 101 56 | (-) 9451 | -0.004316 |
| 1 1 5 1 | 25 1 1 2 | 141 28 | (-) 4731 | 0.004358 |
| 1 1 5 1 | 26 2 1 3 | 142 56 | (-) 9492 | 0.009741 |
| 1 1 5 1 | 27 2 1 3 | 143 56 | (-) 9493 | -0.007650 |
| 1 1 5 1 | 1 2 2 3 | 144 56 | (+) 9494 | -0.003783 |
| 1 1 5 1 | 1 2 2 3 | 144 56 | (-) 9494 | 0.009023 |
| 1 1 5 1 | 3 2 2 3 | 146 56 | (-) 9496 | -0.006465 |
| 1 1 5 1 | 5 2 2 3 | 148 56 | (-) 9498 | -0.004770 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.004037 |
| 7 2 3 2 | 16 2 1 1 | 116 83 | (-) 14056 | 0.004012 |
| 7 2 3 2 | 13 3 1 1 | 113 84 | (-) 14223 | -0.007394 |
| 7 2 3 2 | 10 4 1 1 | 110 85 | (-) 14390 | -0.004675 |
| 1 2 5 2 | 27 2 1 1 | 143 83 | (+) 14083 | 0.005589 |
| 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | 0.010781 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | -0.010340 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.017894 |
| 1 2 5 2 | 21 4 1 1 | 137 85 | (+) 14417 | -0.006630 |
| 1 2 5 2 | 21 4 1 1 | 137 85 | (-) 14417 | -0.009788 |
| 1 2 5 2 | 18 5 1 1 | 134 86 | (+) 14584 | -0.003640 |
| 1 2 5 2 | 18 5 1 1 | 134 86 | (-) 14584 | -0.005312 |
| 5 3 1 3 | 12 3 3 1 | 68 99 | (-) 16728 | 0.004012 |
| 5 3 1 3 | 9 4 3 1 | 65 100 | (-) 16895 | -0.007394 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.004037 |
| 5 3 1 3 | 6 5 3 1 | 62 101 | (-) 17062 | -0.004675 |
| 6 3 2 3 | 11 3 1 1 | 95 99 | (+) 16755 | 0.005589 |
| 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | 0.010781 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | -0.010340 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.017894 |
| 6 3 2 3 | 5 5 1 1 | 89 101 | (+) 17089 | -0.006630 |
| 6 3 2 3 | 5 5 1 1 | 89 101 | (-) 17089 | -0.009788 |
| 6 3 2 3 | 2 6 1 1 | 86 102 | (+) 17256 | -0.003640 |
| 6 3 2 3 | 2 6 1 1 | 86 102 | (-) 17256 | -0.005312 |
| 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | 0.011346 |
| 5 5 1 5 | 10 3 1 2 | 10 142 | (-) 23980 | 0.006652 |
| 5 5 1 5 | 23 3 2 2 | 51 142 | (-) 24021 | -0.017838 |
| 5 5 1 5 | 24 3 2 2 | 52 142 | (-) 24022 | 0.014558 |
| 5 5 1 5 | 25 3 2 2 | 53 142 | (-) 24023 | -0.012007 |
| 5 5 1 5 | 27 3 2 2 | 55 142 | (-) 24025 | 0.012206 |
| 5 5 1 5 | 1 3 3 2 | 57 142 | (-) 24027 | 0.007774 |
| 5 5 1 5 | 11 7 2 2 | 39 146 | (-) 24689 | -0.006421 |
| 7 5 3 5 | 13 2 1 2 | 113 141 | (-) 23913 | -0.003986 |
| 7 5 3 5 | 15 9 1 2 | 115 148 | (-) 25105 | 0.007541 |
| 1 5 5 5 | 20 2 1 2 | 136 141 | (-) 23936 | 0.016013 |
| 1 5 5 5 | 24 2 1 2 | 140 141 | (-) 23940 | -0.014198 |
| 1 5 5 5 | 27 2 1 2 | 143 141 | (-) 23943 | -0.004890 |
| 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | 0.011346 |
| 1 5 5 5 | 22 2 2 2 | 165 141 | (-) 23965 | 0.006652 |
| 1 5 5 5 | 17 3 1 2 | 133 142 | (+) 24103 | 0.008091 |
| 1 5 5 5 | 17 3 1 2 | 133 142 | (-) 24103 | 0.007126 |
| 1 5 5 5 | 11 5 1 2 | 127 144 | (+) 24437 | -0.009038 |
| 1 5 5 5 | 11 5 1 2 | 127 144 | (-) 24437 | -0.006780 |
| 1 5 5 5 | 8 6 1 2 | 124 145 | (+) 24604 | -0.006551 |
| 1 5 5 5 | 8 6 1 2 | 124 145 | (-) 24604 | 0.011874 |
| 1 5 5 5 | 5 7 1 2 | 121 146 | (+) 24771 | 0.005834 |
| 6 2 1 1 | 12 3 1 2 | 12 18 | (-) 30340 | -0.004443 |
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.006434 |
| 2 2 5 1 | 10 3 1 3 | 94 33 | (-) 32132 | -0.009319 |
| 2 2 5 1 | 8 4 1 3 | 92 34 | (-) 32244 | -0.004093 |
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.004919 |
| 5 1 2 2 | 1 3 1 1 | 49 48 | (+) 33797 | -0.007948 |
| 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | 0.005180 |
| 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | 0.008769 |
| 6 6 1 5 | 14 3 1 2 | 14 99 | (-) 39576 | -0.009381 |
| 5 6 2 5 | 13 2 1 2 | 61 98 | (-) 39509 | 0.007812 |
| 5 6 2 5 | 14 2 1 2 | 62 98 | (-) 39510 | -0.004602 |
| 5 6 2 5 | 28 2 1 2 | 76 98 | (+) 39524 | 0.010013 |
| 5 6 2 5 | 26 3 1 2 | 74 99 | (+) 39636 | -0.006500 |
| 5 6 2 5 | 24 4 1 2 | 72 100 | (+) 39748 | 0.004725 |
| 5 6 2 5 | 20 6 1 2 | 68 102 | (-) 39972 | 0.004006 |
| 8 6 3 5 | 2 2 1 2 | 78 98 | (+) 39526 | -0.004169 |
| 8 6 3 5 | 2 2 1 2 | 78 98 | (-) 39526 | 0.005031 |
| 2 6 5 5 | 4 2 2 2 | 103 98 | (-) 39551 | -0.005031 |
| 7 3 1 1 | 4 3 2 2 | 20 18 | (-) 43116 | -0.004443 |
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.006434 |
| 3 3 5 1 | 3 3 2 3 | 102 33 | (-) 44908 | -0.009319 |
| 3 3 5 1 | 1 4 2 3 | 100 34 | (-) 45020 | -0.004093 |
| 7 1 1 3 | 1 3 3 1 | 33 56 | (+) 47461 | -0.007948 |
| 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | 0.005180 |
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.004919 |
| 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | 0.008769 |
| 7 7 1 5 | 14 3 1 2 | 14 99 | (-) 52344 | -0.009381 |
| 5 7 3 5 | 5 2 1 2 | 61 98 | (-) 52277 | 0.007812 |
| 5 7 3 5 | 6 2 1 2 | 62 98 | (-) 52278 | -0.004602 |
| 5 7 3 5 | 20 2 1 2 | 76 98 | (-) 52292 | -0.005031 |
| 5 7 3 5 | 28 2 1 2 | 84 98 | (+) 52300 | 0.010013 |
| 5 7 3 5 | 26 3 1 2 | 82 99 | (+) 52412 | -0.006500 |
| 5 7 3 5 | 24 4 1 2 | 80 100 | (+) 52524 | 0.004725 |
| 5 7 3 5 | 20 6 1 2 | 76 102 | (-) 52748 | 0.004006 |
| 3 7 5 5 | 2 2 1 2 | 86 98 | (+) 52302 | 0.004169 |
| 3 7 5 5 | 2 2 1 2 | 86 98 | (-) 52302 | -0.005031 |
| 6 8 3 5 | 1 1 1 2 | 41 63 | (+) 58431 | -0.004169 |
| 6 8 3 5 | 16 1 1 2 | 56 63 | (+) 58446 | -0.004169 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.199170
Printed all double excitations greater than 0.003640
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.3894 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3031 %
Double Excitation Contribution (+/-): 0.3524 % / 1.3444 %
||T1||/||T2|| : 7.6113
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 144 | | 0.387156 |
| 1 5 | 2 2 | 145 | | -0.439052 |
| 5 1 | 1 3 | 57 | | 0.790526 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | 0.043786 |
| 5 5 1 5 | 23 3 2 2 | 51 142 | (-) 24021 | -0.030682 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.198296
Printed all double excitations greater than 0.026053
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.513511
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.513477 13.972410
Converged root to diff. 0.000035 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -105.893431240403615
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9724 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1761 %
Double Excitation Contribution (+/-): 0.1682 % / 0.6557 %
||T1||/||T2|| : 10.9716
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 144 | | 0.890000 |
| 5 1 | 1 3 | 57 | | -0.410234 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | -0.008552 |
| 5 1 1 1 | 4 2 3 3 | 60 56 | (-) 9410 | 0.005662 |
| 5 1 1 1 | 5 2 3 3 | 61 56 | (-) 9411 | 0.008368 |
| 5 1 1 1 | 6 2 3 3 | 62 56 | (-) 9412 | -0.004116 |
| 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | -0.007936 |
| 5 1 1 1 | 26 3 2 3 | 54 57 | (-) 9574 | -0.005319 |
| 5 1 1 1 | 17 6 2 3 | 45 60 | (-) 10075 | -0.008452 |
| 5 1 1 1 | 11 8 2 3 | 39 62 | (-) 10409 | -0.007494 |
| 5 1 1 1 | 2 11 2 3 | 30 65 | (-) 10910 | 0.003704 |
| 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | 0.004796 |
| 6 1 2 1 | 2 2 1 3 | 86 56 | (-) 9436 | -0.004310 |
| 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | -0.007936 |
| 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | 0.004796 |
| 7 1 3 1 | 1 2 1 3 | 101 56 | (-) 9451 | -0.004310 |
| 1 1 5 1 | 25 1 1 2 | 141 28 | (-) 4731 | 0.004349 |
| 1 1 5 1 | 26 2 1 3 | 142 56 | (-) 9492 | 0.009663 |
| 1 1 5 1 | 27 2 1 3 | 143 56 | (-) 9493 | -0.007620 |
| 1 1 5 1 | 1 2 2 3 | 144 56 | (+) 9494 | -0.003773 |
| 1 1 5 1 | 1 2 2 3 | 144 56 | (-) 9494 | 0.009006 |
| 1 1 5 1 | 3 2 2 3 | 146 56 | (-) 9496 | -0.006458 |
| 1 1 5 1 | 5 2 2 3 | 148 56 | (-) 9498 | -0.004770 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.004034 |
| 7 2 3 2 | 16 2 1 1 | 116 83 | (-) 14056 | 0.004008 |
| 7 2 3 2 | 13 3 1 1 | 113 84 | (-) 14223 | -0.007389 |
| 7 2 3 2 | 10 4 1 1 | 110 85 | (-) 14390 | -0.004673 |
| 1 2 5 2 | 27 2 1 1 | 143 83 | (+) 14083 | 0.005568 |
| 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | 0.010743 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | -0.010320 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.017858 |
| 1 2 5 2 | 21 4 1 1 | 137 85 | (+) 14417 | -0.006625 |
| 1 2 5 2 | 21 4 1 1 | 137 85 | (-) 14417 | -0.009780 |
| 1 2 5 2 | 18 5 1 1 | 134 86 | (+) 14584 | -0.003640 |
| 1 2 5 2 | 18 5 1 1 | 134 86 | (-) 14584 | -0.005311 |
| 5 3 1 3 | 12 3 3 1 | 68 99 | (-) 16728 | 0.004008 |
| 5 3 1 3 | 9 4 3 1 | 65 100 | (-) 16895 | -0.007389 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.004034 |
| 5 3 1 3 | 6 5 3 1 | 62 101 | (-) 17062 | -0.004673 |
| 6 3 2 3 | 11 3 1 1 | 95 99 | (+) 16755 | 0.005568 |
| 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | 0.010743 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | -0.010320 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.017858 |
| 6 3 2 3 | 5 5 1 1 | 89 101 | (+) 17089 | -0.006625 |
| 6 3 2 3 | 5 5 1 1 | 89 101 | (-) 17089 | -0.009780 |
| 6 3 2 3 | 2 6 1 1 | 86 102 | (+) 17256 | -0.003640 |
| 6 3 2 3 | 2 6 1 1 | 86 102 | (-) 17256 | -0.005311 |
| 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | 0.011304 |
| 5 5 1 5 | 9 3 1 2 | 9 142 | (-) 23979 | -0.003631 |
| 5 5 1 5 | 10 3 1 2 | 10 142 | (-) 23980 | 0.006646 |
| 5 5 1 5 | 23 3 2 2 | 51 142 | (-) 24021 | -0.017710 |
| 5 5 1 5 | 24 3 2 2 | 52 142 | (-) 24022 | 0.014513 |
| 5 5 1 5 | 25 3 2 2 | 53 142 | (-) 24023 | -0.011981 |
| 5 5 1 5 | 27 3 2 2 | 55 142 | (-) 24025 | 0.012194 |
| 5 5 1 5 | 1 3 3 2 | 57 142 | (-) 24027 | 0.007774 |
| 5 5 1 5 | 11 7 2 2 | 39 146 | (-) 24689 | -0.006428 |
| 7 5 3 5 | 13 2 1 2 | 113 141 | (-) 23913 | -0.003991 |
| 7 5 3 5 | 15 9 1 2 | 115 148 | (-) 25105 | 0.007540 |
| 1 5 5 5 | 20 2 1 2 | 136 141 | (-) 23936 | 0.015892 |
| 1 5 5 5 | 24 2 1 2 | 140 141 | (-) 23940 | -0.014178 |
| 1 5 5 5 | 27 2 1 2 | 143 141 | (-) 23943 | -0.004885 |
| 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | 0.011304 |
| 1 5 5 5 | 21 2 2 2 | 164 141 | (-) 23964 | -0.003631 |
| 1 5 5 5 | 22 2 2 2 | 165 141 | (-) 23965 | 0.006646 |
| 1 5 5 5 | 17 3 1 2 | 133 142 | (+) 24103 | 0.008027 |
| 1 5 5 5 | 17 3 1 2 | 133 142 | (-) 24103 | 0.007089 |
| 1 5 5 5 | 11 5 1 2 | 127 144 | (+) 24437 | -0.009015 |
| 1 5 5 5 | 11 5 1 2 | 127 144 | (-) 24437 | -0.006764 |
| 1 5 5 5 | 8 6 1 2 | 124 145 | (+) 24604 | -0.006540 |
| 1 5 5 5 | 8 6 1 2 | 124 145 | (-) 24604 | 0.011870 |
| 1 5 5 5 | 5 7 1 2 | 121 146 | (+) 24771 | 0.005833 |
| 6 2 1 1 | 12 3 1 2 | 12 18 | (-) 30340 | -0.004439 |
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.006413 |
| 2 2 5 1 | 10 3 1 3 | 94 33 | (-) 32132 | -0.009298 |
| 2 2 5 1 | 8 4 1 3 | 92 34 | (-) 32244 | -0.004087 |
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.004912 |
| 5 1 2 2 | 1 3 1 1 | 49 48 | (+) 33797 | -0.007908 |
| 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | 0.005171 |
| 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | 0.008728 |
| 6 6 1 5 | 14 3 1 2 | 14 99 | (-) 39576 | -0.009357 |
| 5 6 2 5 | 13 2 1 2 | 61 98 | (-) 39509 | 0.007767 |
| 5 6 2 5 | 14 2 1 2 | 62 98 | (-) 39510 | -0.004591 |
| 5 6 2 5 | 28 2 1 2 | 76 98 | (+) 39524 | 0.009968 |
| 5 6 2 5 | 26 3 1 2 | 74 99 | (+) 39636 | -0.006491 |
| 5 6 2 5 | 24 4 1 2 | 72 100 | (+) 39748 | 0.004722 |
| 5 6 2 5 | 20 6 1 2 | 68 102 | (-) 39972 | 0.004002 |
| 8 6 3 5 | 2 2 1 2 | 78 98 | (+) 39526 | -0.004159 |
| 8 6 3 5 | 2 2 1 2 | 78 98 | (-) 39526 | 0.005022 |
| 2 6 5 5 | 4 2 2 2 | 103 98 | (-) 39551 | -0.005022 |
| 7 3 1 1 | 4 3 2 2 | 20 18 | (-) 43116 | -0.004439 |
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.006413 |
| 3 3 5 1 | 3 3 2 3 | 102 33 | (-) 44908 | -0.009298 |
| 3 3 5 1 | 1 4 2 3 | 100 34 | (-) 45020 | -0.004087 |
| 7 1 1 3 | 1 3 3 1 | 33 56 | (+) 47461 | -0.007908 |
| 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | 0.005171 |
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.004912 |
| 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | 0.008728 |
| 7 7 1 5 | 14 3 1 2 | 14 99 | (-) 52344 | -0.009357 |
| 5 7 3 5 | 5 2 1 2 | 61 98 | (-) 52277 | 0.007767 |
| 5 7 3 5 | 6 2 1 2 | 62 98 | (-) 52278 | -0.004591 |
| 5 7 3 5 | 20 2 1 2 | 76 98 | (-) 52292 | -0.005022 |
| 5 7 3 5 | 28 2 1 2 | 84 98 | (+) 52300 | 0.009968 |
| 5 7 3 5 | 26 3 1 2 | 82 99 | (+) 52412 | -0.006491 |
| 5 7 3 5 | 24 4 1 2 | 80 100 | (+) 52524 | 0.004722 |
| 5 7 3 5 | 20 6 1 2 | 76 102 | (-) 52748 | 0.004002 |
| 3 7 5 5 | 2 2 1 2 | 86 98 | (+) 52302 | 0.004159 |
| 3 7 5 5 | 2 2 1 2 | 86 98 | (-) 52302 | -0.005022 |
| 6 8 3 5 | 1 1 1 2 | 41 63 | (+) 58431 | -0.004159 |
| 6 8 3 5 | 16 1 1 2 | 56 63 | (+) 58446 | -0.004159 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.199174
Printed all double excitations greater than 0.003631
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54236
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.957965
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5466675968 14.8755820107
2 0.6245804220 16.9956978344
3 0.9546550411 25.9774851127
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -105.860240261324208
@@ 6 2 -105.782327436040262
@@ 6 3 -105.452252816940955
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.8756 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2819 %
Double Excitation Contribution : 4.7181 %
||T1||/||T2|| : 4.4939
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 100 | | 0.943920 |
| 6 1 | 1 3 | 33 | | 0.230024 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 3 12 2 1 | 31 57 | 9551 | -0.044046 |
| 1 1 5 2 | 7 22 1 1 | 123 67 | 11343 | -0.044628 |
| 5 6 1 5 | 11 15 3 1 | 67 95 | 16047 | -0.058191 |
| 1 6 5 5 | 17 15 1 1 | 133 95 | 16113 | -0.046291 |
| 6 5 1 5 | 13 8 2 2 | 29 147 | 35713 | 0.066087 |
| 5 5 2 5 | 10 7 1 2 | 58 146 | 35628 | -0.080822 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.195225
Printed all double excitations greater than 0.043442
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9957 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5103 %
Double Excitation Contribution : 5.4897 %
||T1||/||T2|| : 4.1492
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 100 | | -0.231401 |
| 6 1 | 1 3 | 33 | | 0.909917 |
| 6 1 | 2 3 | 34 | | -0.236889 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 19 23 1 1 | 19 68 | 11409 | -0.047688 |
| 6 1 2 2 | 13 12 1 1 | 97 57 | 9617 | -0.051283 |
| 6 1 1 1 | 9 21 3 2 | 41 48 | 24439 | -0.092423 |
| 6 1 1 1 | 12 22 1 2 | 12 49 | 24524 | 0.060921 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.194433
Printed all double excitations greater than 0.046860
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.9775 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4360 %
Double Excitation Contribution : 5.5640 %
||T1||/||T2|| : 4.1198
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 33 | | 0.227293 |
| 6 1 | 2 3 | 34 | | 0.917081 |
+-----------------------------------------------------------------------------+
| 6 1 2 2 | 14 12 1 1 | 98 57 | 9618 | -0.063098 |
| 1 6 5 5 | 18 15 1 1 | 134 95 | 16114 | -0.065093 |
| 6 1 1 1 | 9 21 3 2 | 41 48 | 24439 | -0.094646 |
| 6 1 1 1 | 12 22 1 2 | 12 49 | 24524 | 0.058550 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9557
Printed all single excitations greater than 0.194356
Printed all double excitations greater than 0.047176
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= 0.954655
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.546665 14.875517
2 0.624578 16.995631
3 0.954655 25.977495
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -105.452252468836164
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.8755 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2819 %
Double Excitation Contribution : 4.7181 %
||T1||/||T2|| : 4.4939
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 100 | | 0.943920 |
| 6 1 | 1 3 | 33 | | 0.230024 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 3 12 2 1 | 31 57 | 9551 | -0.044046 |
| 1 1 5 2 | 7 22 1 1 | 123 67 | 11343 | -0.044628 |
| 5 6 1 5 | 11 15 3 1 | 67 95 | 16047 | -0.058191 |
| 1 6 5 5 | 17 15 1 1 | 133 95 | 16113 | -0.046291 |
| 6 5 1 5 | 13 8 2 2 | 29 147 | 35713 | 0.066087 |
| 5 5 2 5 | 10 7 1 2 | 58 146 | 35628 | -0.080822 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.195225
Printed all double excitations greater than 0.043442
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9956 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5103 %
Double Excitation Contribution : 5.4897 %
||T1||/||T2|| : 4.1492
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 100 | | -0.231402 |
| 6 1 | 1 3 | 33 | | 0.909916 |
| 6 1 | 2 3 | 34 | | -0.236892 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 19 23 1 1 | 19 68 | 11409 | -0.047688 |
| 6 1 2 2 | 13 12 1 1 | 97 57 | 9617 | -0.051283 |
| 6 1 1 1 | 9 21 3 2 | 41 48 | 24439 | -0.092423 |
| 6 1 1 1 | 12 22 1 2 | 12 49 | 24524 | 0.060921 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.194433
Printed all double excitations greater than 0.046860
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.9775 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4360 %
Double Excitation Contribution : 5.5640 %
||T1||/||T2|| : 4.1198
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 33 | | 0.227288 |
| 6 1 | 2 3 | 34 | | 0.917083 |
+-----------------------------------------------------------------------------+
| 6 1 2 2 | 14 12 1 1 | 98 57 | 9618 | -0.063098 |
| 1 6 5 5 | 18 15 1 1 | 134 95 | 16114 | -0.065093 |
| 6 1 1 1 | 9 21 3 2 | 41 48 | 24439 | -0.094646 |
| 6 1 1 1 | 12 22 1 2 | 12 49 | 24524 | 0.058549 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9557
Printed all single excitations greater than 0.194356
Printed all double excitations greater than 0.047176
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= 0.624578
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.546578 14.873150
2 0.624622 16.996829
Converged root to diff. -0.000044 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -105.782285873257294
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.8731 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3849 %
Double Excitation Contribution : 4.6151 %
||T1||/||T2|| : 4.5462
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 100 | | 0.944433 |
| 6 1 | 1 3 | 33 | | 0.230179 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 3 12 2 1 | 31 57 | 9551 | -0.043666 |
| 1 1 5 2 | 7 22 1 1 | 123 67 | 11343 | -0.044229 |
| 5 6 1 5 | 11 15 3 1 | 67 95 | 16047 | -0.057333 |
| 1 6 5 5 | 17 15 1 1 | 133 95 | 16113 | -0.045762 |
| 6 5 1 5 | 13 8 2 2 | 29 147 | 35713 | 0.064870 |
| 5 5 2 5 | 10 7 1 2 | 58 146 | 35628 | -0.079067 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.195330
Printed all double excitations greater than 0.042966
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9968 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6526 %
Double Excitation Contribution : 5.3474 %
||T1||/||T2|| : 4.2072
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 100 | | -0.231560 |
| 6 1 | 1 3 | 33 | | 0.910595 |
| 6 1 | 2 3 | 34 | | -0.237090 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 19 23 1 1 | 19 68 | 11409 | -0.047266 |
| 6 1 2 2 | 13 12 1 1 | 97 57 | 9617 | -0.050856 |
| 6 1 1 1 | 9 21 3 2 | 41 48 | 24439 | -0.090019 |
| 6 1 1 1 | 12 22 1 2 | 12 49 | 24524 | 0.059214 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.194579
Printed all double excitations greater than 0.046249
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.546578
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.546563 14.872739
Converged root to diff. 0.000015 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -105.860344748296868
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.8727 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4052 %
Double Excitation Contribution : 4.5948 %
||T1||/||T2|| : 4.5567
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 100 | | 0.944536 |
| 6 1 | 1 3 | 33 | | 0.230204 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 3 12 2 1 | 31 57 | 9551 | -0.043585 |
| 1 1 5 2 | 7 22 1 1 | 123 67 | 11343 | -0.044145 |
| 5 6 1 5 | 11 15 3 1 | 67 95 | 16047 | -0.057156 |
| 1 6 5 5 | 17 15 1 1 | 133 95 | 16113 | -0.045655 |
| 6 5 1 5 | 13 8 2 2 | 29 147 | 35713 | 0.064644 |
| 5 5 2 5 | 10 7 1 2 | 58 146 | 35628 | -0.078730 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.195351
Printed all double excitations greater than 0.042871
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108358
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.922785
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5394860645 14.6801625757
2 0.5981657392 16.2769177500
3 0.9193325510 25.0163112626
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -105.867421793639551
@@ 6 2 -105.808742118912079
@@ 6 3 -105.487575307067303
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.6802 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8405 %
Double Excitation Contribution (+/-): 0.1998 % / 0.9597 %
||T1||/||T2|| : 9.2330
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 100 | | 0.912653 |
| 6 1 | 1 3 | 33 | | 0.365503 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 13 8 2 2 | 29 147 | (-) 35713 | -0.028509 |
| 5 5 2 5 | 10 7 1 2 | 58 146 | (-) 35628 | 0.040582 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.198837
Printed all double excitations greater than 0.021536
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2769 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4608 %
Double Excitation Contribution (+/-): 0.3202 % / 1.2190 %
||T1||/||T2|| : 7.9981
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 100 | | -0.376351 |
| 6 1 | 1 3 | 33 | | 0.854898 |
| 6 1 | 2 3 | 34 | | -0.319612 |
+-----------------------------------------------------------------------------+
| 1 6 5 5 | 17 15 1 1 | 133 95 | (-) 16113 | -0.026338 |
| 6 1 1 1 | 9 21 3 2 | 41 48 | (-) 24439 | 0.034048 |
| 6 1 1 1 | 12 22 1 2 | 12 49 | (-) 24524 | -0.029758 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.198455
Printed all double excitations greater than 0.024813
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.0163 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1774 %
Double Excitation Contribution (+/-): 0.3479 % / 1.4748 %
||T1||/||T2|| : 7.3393
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 33 | | 0.322726 |
| 6 1 | 2 3 | 34 | | 0.910296 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 24 8 3 3 | 80 38 | (-) 6370 | 0.032822 |
| 6 1 1 1 | 9 21 3 2 | 41 48 | (-) 24439 | 0.028932 |
| 6 1 1 1 | 12 22 1 2 | 12 49 | (-) 24524 | -0.045706 |
| 2 1 5 1 | 10 22 1 2 | 94 49 | (-) 24606 | 0.030638 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.198169
Printed all double excitations greater than 0.027001
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= 0.919333
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.539479 14.679967
2 0.598157 16.276692
3 0.919326 25.016139
Converged root to diff. 0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -105.487581650765819
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.6800 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8405 %
Double Excitation Contribution (+/-): 0.1998 % / 0.9597 %
||T1||/||T2|| : 9.2330
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 100 | | 0.912650 |
| 6 1 | 1 3 | 33 | | 0.365512 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 13 8 2 2 | 29 147 | (-) 35713 | -0.028509 |
| 5 5 2 5 | 10 7 1 2 | 58 146 | (-) 35628 | 0.040582 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.198837
Printed all double excitations greater than 0.021536
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2767 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4608 %
Double Excitation Contribution (+/-): 0.3202 % / 1.2190 %
||T1||/||T2|| : 7.9980
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 100 | | -0.376345 |
| 6 1 | 1 3 | 33 | | 0.854905 |
| 6 1 | 2 3 | 34 | | -0.319602 |
+-----------------------------------------------------------------------------+
| 1 6 5 5 | 17 15 1 1 | 133 95 | (-) 16113 | -0.026338 |
| 6 1 1 1 | 9 21 3 2 | 41 48 | (-) 24439 | 0.034048 |
| 6 1 1 1 | 12 22 1 2 | 12 49 | (-) 24524 | -0.029758 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.198455
Printed all double excitations greater than 0.024813
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.0161 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1774 %
Double Excitation Contribution (+/-): 0.3479 % / 1.4747 %
||T1||/||T2|| : 7.3393
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 33 | | 0.322707 |
| 6 1 | 2 3 | 34 | | 0.910302 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 24 8 3 3 | 80 38 | (-) 6370 | 0.032822 |
| 6 1 1 1 | 9 21 3 2 | 41 48 | (-) 24439 | 0.028931 |
| 6 1 1 1 | 12 22 1 2 | 12 49 | (-) 24524 | -0.045706 |
| 2 1 5 1 | 10 22 1 2 | 94 49 | (-) 24606 | 0.030638 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.198169
Printed all double excitations greater than 0.027001
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= 0.598157
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.539315 14.675511
2 0.598183 16.277388
Converged root to diff. -0.000026 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -105.808724838913335
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.6755 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8662 %
Double Excitation Contribution (+/-): 0.1950 % / 0.9388 %
||T1||/||T2|| : 9.3381
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 100 | | 0.912432 |
| 6 1 | 1 3 | 33 | | 0.366366 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 13 8 2 2 | 29 147 | (-) 35713 | -0.027950 |
| 5 5 2 5 | 10 7 1 2 | 58 146 | (-) 35628 | 0.039697 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.198863
Printed all double excitations greater than 0.021296
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2774 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4984 %
Double Excitation Contribution (+/-): 0.3127 % / 1.1889 %
||T1||/||T2|| : 8.0990
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 100 | | -0.376144 |
| 6 1 | 1 3 | 33 | | 0.855228 |
| 6 1 | 2 3 | 34 | | -0.319552 |
+-----------------------------------------------------------------------------+
| 1 6 5 5 | 17 15 1 1 | 133 95 | (-) 16113 | -0.026010 |
| 6 1 1 1 | 9 21 3 2 | 41 48 | (-) 24439 | 0.033164 |
| 6 1 1 1 | 12 22 1 2 | 12 49 | (-) 24524 | -0.029007 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.198493
Printed all double excitations greater than 0.024508
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.539315
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.539290 14.674834
Converged root to diff. 0.000025 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -105.867617604849784
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.6748 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8698 %
Double Excitation Contribution (+/-): 0.1943 % / 0.9359 %
||T1||/||T2|| : 9.3531
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 100 | | 0.912448 |
| 6 1 | 1 3 | 33 | | 0.366388 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 13 8 2 2 | 29 147 | (-) 35713 | -0.027882 |
| 5 5 2 5 | 10 7 1 2 | 58 146 | (-) 35628 | 0.039589 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.198867
Printed all double excitations greater than 0.021262
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54236
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.957965
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5466675968 14.8755820104
2 0.6245804220 16.9956978343
3 0.9546550411 25.9774851126
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -105.860240261334951
@@ 7 2 -105.782327436042252
@@ 7 3 -105.452252816943172
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.8756 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2819 %
Double Excitation Contribution : 4.7181 %
||T1||/||T2|| : 4.4939
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 100 | | 0.943920 |
| 7 1 | 1 3 | 33 | | 0.230024 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 4 2 1 | 31 57 | 9551 | -0.044628 |
| 1 1 5 3 | 7 14 1 1 | 123 67 | 11343 | -0.044046 |
| 5 7 1 5 | 11 15 3 1 | 67 95 | 16047 | -0.058191 |
| 1 7 5 5 | 17 15 1 1 | 133 95 | 16113 | -0.046291 |
| 7 5 1 5 | 13 8 2 2 | 29 147 | 43693 | 0.066087 |
| 5 5 3 5 | 2 7 1 2 | 58 146 | 43608 | -0.080822 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.195225
Printed all double excitations greater than 0.043442
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9957 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5103 %
Double Excitation Contribution : 5.4897 %
||T1||/||T2|| : 4.1492
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 100 | | -0.231401 |
| 7 1 | 1 3 | 33 | | 0.909917 |
| 7 1 | 2 3 | 34 | | -0.236889 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 19 15 1 1 | 19 68 | 11409 | -0.051283 |
| 6 1 2 3 | 13 4 1 1 | 97 57 | 9617 | -0.047688 |
| 7 1 1 1 | 9 21 3 2 | 41 48 | 32419 | -0.092423 |
| 7 1 1 1 | 12 22 1 2 | 12 49 | 32504 | 0.060921 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.194433
Printed all double excitations greater than 0.046860
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.9775 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4360 %
Double Excitation Contribution : 5.5640 %
||T1||/||T2|| : 4.1198
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 33 | | 0.227293 |
| 7 1 | 2 3 | 34 | | 0.917081 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 20 15 1 1 | 20 68 | 11410 | -0.063098 |
| 1 7 5 5 | 18 15 1 1 | 134 95 | 16114 | -0.065093 |
| 7 1 1 1 | 9 21 3 2 | 41 48 | 32419 | -0.094646 |
| 7 1 1 1 | 12 22 1 2 | 12 49 | 32504 | 0.058550 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9557
Printed all single excitations greater than 0.194356
Printed all double excitations greater than 0.047176
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= 0.954655
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.546665 14.875517
2 0.624578 16.995631
3 0.954655 25.977495
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -105.452252468838424
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.8755 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2819 %
Double Excitation Contribution : 4.7181 %
||T1||/||T2|| : 4.4939
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 100 | | 0.943920 |
| 7 1 | 1 3 | 33 | | 0.230024 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 4 2 1 | 31 57 | 9551 | -0.044628 |
| 1 1 5 3 | 7 14 1 1 | 123 67 | 11343 | -0.044046 |
| 5 7 1 5 | 11 15 3 1 | 67 95 | 16047 | -0.058191 |
| 1 7 5 5 | 17 15 1 1 | 133 95 | 16113 | -0.046291 |
| 7 5 1 5 | 13 8 2 2 | 29 147 | 43693 | 0.066087 |
| 5 5 3 5 | 2 7 1 2 | 58 146 | 43608 | -0.080822 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.195225
Printed all double excitations greater than 0.043442
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9956 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5103 %
Double Excitation Contribution : 5.4897 %
||T1||/||T2|| : 4.1492
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 100 | | -0.231402 |
| 7 1 | 1 3 | 33 | | 0.909916 |
| 7 1 | 2 3 | 34 | | -0.236892 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 19 15 1 1 | 19 68 | 11409 | -0.051283 |
| 6 1 2 3 | 13 4 1 1 | 97 57 | 9617 | -0.047688 |
| 7 1 1 1 | 9 21 3 2 | 41 48 | 32419 | -0.092423 |
| 7 1 1 1 | 12 22 1 2 | 12 49 | 32504 | 0.060921 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.194433
Printed all double excitations greater than 0.046860
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.9775 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4360 %
Double Excitation Contribution : 5.5640 %
||T1||/||T2|| : 4.1198
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 33 | | 0.227288 |
| 7 1 | 2 3 | 34 | | 0.917083 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 20 15 1 1 | 20 68 | 11410 | -0.063098 |
| 1 7 5 5 | 18 15 1 1 | 134 95 | 16114 | -0.065093 |
| 7 1 1 1 | 9 21 3 2 | 41 48 | 32419 | -0.094646 |
| 7 1 1 1 | 12 22 1 2 | 12 49 | 32504 | 0.058549 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9557
Printed all single excitations greater than 0.194356
Printed all double excitations greater than 0.047176
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= 0.624578
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.546578 14.873150
2 0.624622 16.996829
Converged root to diff. -0.000044 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -105.782285873259170
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.8731 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3849 %
Double Excitation Contribution : 4.6151 %
||T1||/||T2|| : 4.5462
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 100 | | 0.944433 |
| 7 1 | 1 3 | 33 | | 0.230179 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 4 2 1 | 31 57 | 9551 | -0.044229 |
| 1 1 5 3 | 7 14 1 1 | 123 67 | 11343 | -0.043666 |
| 5 7 1 5 | 11 15 3 1 | 67 95 | 16047 | -0.057333 |
| 1 7 5 5 | 17 15 1 1 | 133 95 | 16113 | -0.045762 |
| 7 5 1 5 | 13 8 2 2 | 29 147 | 43693 | 0.064870 |
| 5 5 3 5 | 2 7 1 2 | 58 146 | 43608 | -0.079067 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.195330
Printed all double excitations greater than 0.042966
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9968 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6526 %
Double Excitation Contribution : 5.3474 %
||T1||/||T2|| : 4.2072
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 100 | | -0.231560 |
| 7 1 | 1 3 | 33 | | 0.910595 |
| 7 1 | 2 3 | 34 | | -0.237090 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 19 15 1 1 | 19 68 | 11409 | -0.050856 |
| 6 1 2 3 | 13 4 1 1 | 97 57 | 9617 | -0.047266 |
| 7 1 1 1 | 9 21 3 2 | 41 48 | 32419 | -0.090019 |
| 7 1 1 1 | 12 22 1 2 | 12 49 | 32504 | 0.059214 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.194579
Printed all double excitations greater than 0.046249
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.546578
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.546563 14.872739
Converged root to diff. 0.000015 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -105.860344748302296
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.8727 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4052 %
Double Excitation Contribution : 4.5948 %
||T1||/||T2|| : 4.5567
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 100 | | 0.944536 |
| 7 1 | 1 3 | 33 | | 0.230204 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 4 2 1 | 31 57 | 9551 | -0.044145 |
| 1 1 5 3 | 7 14 1 1 | 123 67 | 11343 | -0.043585 |
| 5 7 1 5 | 11 15 3 1 | 67 95 | 16047 | -0.057156 |
| 1 7 5 5 | 17 15 1 1 | 133 95 | 16113 | -0.045655 |
| 7 5 1 5 | 13 8 2 2 | 29 147 | 43693 | 0.064644 |
| 5 5 3 5 | 2 7 1 2 | 58 146 | 43608 | -0.078730 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.195351
Printed all double excitations greater than 0.042871
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108358
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.922785
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5394860644 14.6801625756
2 0.5981657392 16.2769177498
3 0.9193325510 25.0163112624
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -105.867421793643146
@@ 7 2 -105.808742118917962
@@ 7 3 -105.487575307073470
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.6802 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8405 %
Double Excitation Contribution (+/-): 0.1998 % / 0.9597 %
||T1||/||T2|| : 9.2330
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 100 | | 0.912653 |
| 7 1 | 1 3 | 33 | | 0.365503 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 13 8 2 2 | 29 147 | (-) 43693 | -0.028509 |
| 5 5 3 5 | 2 7 1 2 | 58 146 | (-) 43608 | 0.040582 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.198837
Printed all double excitations greater than 0.021536
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2769 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4608 %
Double Excitation Contribution (+/-): 0.3202 % / 1.2190 %
||T1||/||T2|| : 7.9981
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 100 | | -0.376351 |
| 7 1 | 1 3 | 33 | | 0.854898 |
| 7 1 | 2 3 | 34 | | -0.319612 |
+-----------------------------------------------------------------------------+
| 1 7 5 5 | 17 15 1 1 | 133 95 | (-) 16113 | -0.026338 |
| 7 1 1 1 | 9 21 3 2 | 41 48 | (-) 32419 | 0.034048 |
| 7 1 1 1 | 12 22 1 2 | 12 49 | (-) 32504 | -0.029758 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.198455
Printed all double excitations greater than 0.024813
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.0163 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1774 %
Double Excitation Contribution (+/-): 0.3479 % / 1.4748 %
||T1||/||T2|| : 7.3393
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 33 | | 0.322726 |
| 7 1 | 2 3 | 34 | | 0.910296 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 24 8 3 3 | 80 38 | (-) 6370 | 0.032822 |
| 7 1 1 1 | 9 21 3 2 | 41 48 | (-) 32419 | 0.028932 |
| 7 1 1 1 | 12 22 1 2 | 12 49 | (-) 32504 | -0.045706 |
| 3 1 5 1 | 10 22 1 2 | 94 49 | (-) 32586 | 0.030638 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.198169
Printed all double excitations greater than 0.027001
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= 0.919333
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.539479 14.679967
2 0.598157 16.276692
3 0.919326 25.016139
Converged root to diff. 0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -105.487581650772043
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.6800 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8405 %
Double Excitation Contribution (+/-): 0.1998 % / 0.9597 %
||T1||/||T2|| : 9.2330
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 100 | | 0.912650 |
| 7 1 | 1 3 | 33 | | 0.365512 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 13 8 2 2 | 29 147 | (-) 43693 | -0.028509 |
| 5 5 3 5 | 2 7 1 2 | 58 146 | (-) 43608 | 0.040582 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.198837
Printed all double excitations greater than 0.021536
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2767 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4608 %
Double Excitation Contribution (+/-): 0.3202 % / 1.2190 %
||T1||/||T2|| : 7.9980
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 100 | | -0.376345 |
| 7 1 | 1 3 | 33 | | 0.854905 |
| 7 1 | 2 3 | 34 | | -0.319602 |
+-----------------------------------------------------------------------------+
| 1 7 5 5 | 17 15 1 1 | 133 95 | (-) 16113 | -0.026338 |
| 7 1 1 1 | 9 21 3 2 | 41 48 | (-) 32419 | 0.034048 |
| 7 1 1 1 | 12 22 1 2 | 12 49 | (-) 32504 | -0.029758 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.198455
Printed all double excitations greater than 0.024813
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.0161 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1774 %
Double Excitation Contribution (+/-): 0.3479 % / 1.4747 %
||T1||/||T2|| : 7.3393
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 33 | | 0.322707 |
| 7 1 | 2 3 | 34 | | 0.910302 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 24 8 3 3 | 80 38 | (-) 6370 | 0.032822 |
| 7 1 1 1 | 9 21 3 2 | 41 48 | (-) 32419 | 0.028931 |
| 7 1 1 1 | 12 22 1 2 | 12 49 | (-) 32504 | -0.045706 |
| 3 1 5 1 | 10 22 1 2 | 94 49 | (-) 32586 | 0.030638 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.198169
Printed all double excitations greater than 0.027001
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= 0.598157
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.539315 14.675511
2 0.598183 16.277388
Converged root to diff. -0.000026 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -105.808724838917229
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.6755 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8662 %
Double Excitation Contribution (+/-): 0.1950 % / 0.9388 %
||T1||/||T2|| : 9.3381
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 100 | | 0.912432 |
| 7 1 | 1 3 | 33 | | 0.366366 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 13 8 2 2 | 29 147 | (-) 43693 | -0.027950 |
| 5 5 3 5 | 2 7 1 2 | 58 146 | (-) 43608 | 0.039697 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.198863
Printed all double excitations greater than 0.021296
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2774 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4984 %
Double Excitation Contribution (+/-): 0.3127 % / 1.1889 %
||T1||/||T2|| : 8.0990
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 100 | | -0.376144 |
| 7 1 | 1 3 | 33 | | 0.855228 |
| 7 1 | 2 3 | 34 | | -0.319552 |
+-----------------------------------------------------------------------------+
| 1 7 5 5 | 17 15 1 1 | 133 95 | (-) 16113 | -0.026010 |
| 7 1 1 1 | 9 21 3 2 | 41 48 | (-) 32419 | 0.033164 |
| 7 1 1 1 | 12 22 1 2 | 12 49 | (-) 32504 | -0.029007 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.198493
Printed all double excitations greater than 0.024508
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.539315
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.539290 14.674834
Converged root to diff. 0.000025 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -105.867617604851631
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.6748 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8698 %
Double Excitation Contribution (+/-): 0.1943 % / 0.9359 %
||T1||/||T2|| : 9.3531
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 100 | | 0.912448 |
| 7 1 | 1 3 | 33 | | 0.366388 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 13 8 2 2 | 29 147 | (-) 43693 | -0.027882 |
| 5 5 3 5 | 2 7 1 2 | 58 146 | (-) 43608 | 0.039589 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.198867
Printed all double excitations greater than 0.021262
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 49532
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.998070
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9488875495 25.8205436812
2 0.9920433957 26.9948739943
3 0.9951111045 27.0783505951
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -105.458020308602073
@@ 8 2 -105.414864462355155
@@ 8 3 -105.411796753629488
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.8205 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9610 %
Double Excitation Contribution : 5.0390 %
||T1||/||T2|| : 4.3411
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 2 | 65 | | 0.970140 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 17 12 1 1 | 17 36 | 5967 | -0.045728 |
| 1 2 5 3 | 1 3 1 1 | 117 42 | 7087 | -0.045728 |
| 1 8 5 5 | 24 5 2 1 | 167 59 | 10027 | -0.051406 |
| 6 7 1 5 | 13 3 1 2 | 13 99 | 23085 | 0.050478 |
| 7 6 1 5 | 13 3 1 2 | 13 99 | 35853 | 0.050478 |
| 8 5 1 5 | 7 11 2 2 | 15 150 | 48179 | -0.063422 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.194896
Printed all double excitations greater than 0.044896
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.9949 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4954 %
Double Excitation Contribution : 5.5046 %
||T1||/||T2|| : 4.1433
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | 0.652962 |
| 6 3 | 2 1 | 42 | | -0.206675 |
| 7 2 | 1 1 | 25 | | 0.652962 |
| 7 2 | 2 1 | 26 | | -0.206675 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.049380 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.049380 |
| 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | -0.050055 |
| 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | -0.050055 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.194417
Printed all double excitations greater than 0.046924
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.0784 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5169 %
Double Excitation Contribution : 4.4831 %
||T1||/||T2|| : 4.6159
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | -0.654524 |
| 6 3 | 2 1 | 42 | | 0.217281 |
| 7 2 | 1 1 | 25 | | 0.654524 |
| 7 2 | 2 1 | 26 | | -0.217281 |
+-----------------------------------------------------------------------------+
| 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | -0.049461 |
| 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | 0.043640 |
| 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | 0.049461 |
| 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | -0.043640 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.195466
Printed all double excitations greater than 0.042347
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= 0.995111
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.948888 25.820545
2 0.992041 26.994805
3 0.995108 27.078256
Converged root to diff. 0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -105.411800216508269
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.8205 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9610 %
Double Excitation Contribution : 5.0390 %
||T1||/||T2|| : 4.3411
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 2 | 65 | | 0.970141 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 17 12 1 1 | 17 36 | 5967 | -0.045728 |
| 1 2 5 3 | 1 3 1 1 | 117 42 | 7087 | -0.045728 |
| 1 8 5 5 | 24 5 2 1 | 167 59 | 10027 | -0.051406 |
| 6 7 1 5 | 13 3 1 2 | 13 99 | 23085 | 0.050477 |
| 7 6 1 5 | 13 3 1 2 | 13 99 | 35853 | 0.050477 |
| 8 5 1 5 | 7 11 2 2 | 15 150 | 48179 | -0.063423 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.194896
Printed all double excitations greater than 0.044895
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.9948 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4954 %
Double Excitation Contribution : 5.5046 %
||T1||/||T2|| : 4.1433
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | 0.652962 |
| 6 3 | 2 1 | 42 | | -0.206675 |
| 7 2 | 1 1 | 25 | | 0.652962 |
| 7 2 | 2 1 | 26 | | -0.206675 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.049380 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.049380 |
| 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | -0.050055 |
| 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | -0.050055 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.194417
Printed all double excitations greater than 0.046924
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.0783 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5169 %
Double Excitation Contribution : 4.4831 %
||T1||/||T2|| : 4.6159
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | -0.654524 |
| 6 3 | 2 1 | 42 | | 0.217281 |
| 7 2 | 1 1 | 25 | | 0.654524 |
| 7 2 | 2 1 | 26 | | -0.217281 |
+-----------------------------------------------------------------------------+
| 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | -0.049461 |
| 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | 0.043640 |
| 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | 0.049461 |
| 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | -0.043640 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.195466
Printed all double excitations greater than 0.042347
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= 0.992041
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.948888 25.820547
2 0.992045 26.994921
Converged root to diff. -0.000004 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -105.414862717265876
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.8205 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9611 %
Double Excitation Contribution : 5.0389 %
||T1||/||T2|| : 4.3411
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 2 | 65 | | 0.970143 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 17 12 1 1 | 17 36 | 5967 | -0.045728 |
| 1 2 5 3 | 1 3 1 1 | 117 42 | 7087 | -0.045728 |
| 1 8 5 5 | 24 5 2 1 | 167 59 | 10027 | -0.051406 |
| 6 7 1 5 | 13 3 1 2 | 13 99 | 23085 | 0.050477 |
| 7 6 1 5 | 13 3 1 2 | 13 99 | 35853 | 0.050477 |
| 8 5 1 5 | 7 11 2 2 | 15 150 | 48179 | -0.063423 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.194896
Printed all double excitations greater than 0.044895
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.9949 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4979 %
Double Excitation Contribution : 5.5021 %
||T1||/||T2|| : 4.1442
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | 0.652975 |
| 6 3 | 2 1 | 42 | | -0.206667 |
| 7 2 | 1 1 | 25 | | 0.652975 |
| 7 2 | 2 1 | 26 | | -0.206667 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.049364 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.049364 |
| 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | -0.050032 |
| 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | -0.050032 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.194420
Printed all double excitations greater than 0.046913
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.948888
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.948899 25.820850
Converged root to diff. -0.000011 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -105.458009041531724
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.8209 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9801 %
Double Excitation Contribution : 5.0199 %
||T1||/||T2|| : 4.3498
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 2 | 65 | | 0.970243 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 17 12 1 1 | 17 36 | 5967 | -0.045687 |
| 1 2 5 3 | 1 3 1 1 | 117 42 | 7087 | -0.045687 |
| 1 8 5 5 | 24 5 2 1 | 167 59 | 10027 | -0.051316 |
| 6 7 1 5 | 13 3 1 2 | 13 99 | 23085 | 0.050166 |
| 7 6 1 5 | 13 3 1 2 | 13 99 | 35853 | 0.050166 |
| 8 5 1 5 | 7 11 2 2 | 15 150 | 48179 | -0.063264 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.194915
Printed all double excitations greater than 0.044810
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 98992
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.995993
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9307935232 25.3281801803
2 0.9843607344 26.7858181441
3 0.9922456019 27.0003763040
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -105.476114334875078
@@ 8 2 -105.422547123722936
@@ 8 3 -105.414662256188350
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.3282 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7731 %
Double Excitation Contribution (+/-): 0.1803 % / 1.0466 %
||T1||/||T2|| : 8.9724
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 2 | 65 | | 0.932120 |
| 6 3 | 1 1 | 41 | | -0.207390 |
| 7 2 | 1 1 | 25 | | -0.207390 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 17 12 1 1 | 17 36 | (-) 5967 | -0.022193 |
| 1 2 5 3 | 1 3 1 1 | 117 42 | (-) 7087 | -0.022193 |
| 8 5 1 5 | 7 11 2 2 | 15 150 | (-) 48179 | 0.031032 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
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 : 26.7858 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5114 %
Double Excitation Contribution (+/-): 0.3647 % / 1.1239 %
||T1||/||T2|| : 8.1350
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 2 | 65 | | 0.326461 |
| 6 3 | 1 1 | 41 | | 0.619207 |
| 6 3 | 2 1 | 42 | | -0.229288 |
| 7 2 | 1 1 | 25 | | 0.619207 |
| 7 2 | 2 1 | 26 | | -0.229288 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 27 8 1 3 | 27 24 | (-) 3937 | 0.005051 |
| 5 3 1 2 | 17 12 1 1 | 17 36 | (-) 5967 | -0.007642 |
| 1 3 5 2 | 1 11 1 1 | 117 35 | (-) 5897 | 0.005572 |
| 5 2 1 3 | 19 3 2 1 | 47 42 | (-) 7017 | 0.005572 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.010014 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | -0.006469 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.007059 |
| 1 2 5 3 | 1 3 1 1 | 117 42 | (-) 7087 | -0.007642 |
| 1 8 5 5 | 24 5 2 1 | 167 59 | (-) 10027 | -0.007004 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | 0.008726 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | -0.007801 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | 0.005620 |
| 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | -0.007118 |
| 6 3 1 1 | 12 3 1 2 | 12 18 | (-) 13850 | -0.005977 |
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | 0.007430 |
| 6 3 1 1 | 15 4 2 3 | 31 34 | (-) 15693 | -0.015296 |
| 6 3 1 1 | 13 5 2 3 | 29 35 | (-) 15805 | -0.005110 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.010468 |
| 5 3 2 1 | 19 2 1 2 | 67 17 | (-) 13791 | 0.005710 |
| 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | 0.005323 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | 0.007815 |
| 2 3 5 1 | 10 3 1 3 | 94 33 | (-) 15642 | -0.007867 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | -0.014418 |
| 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | -0.011037 |
| 2 4 5 2 | 6 8 2 1 | 105 53 | (+) 17933 | -0.005219 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.006430 |
| 5 1 2 3 | 12 23 1 1 | 60 76 | (-) 20510 | -0.005680 |
| 6 7 1 5 | 13 3 1 2 | 13 99 | (-) 23085 | -0.006387 |
| 6 7 1 5 | 14 3 1 2 | 14 99 | (-) 23086 | 0.005388 |
| 5 7 2 5 | 13 2 1 2 | 61 98 | (-) 23019 | -0.005367 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | -0.005620 |
| 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | 0.007118 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | 0.008726 |
| 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.007801 |
| 7 2 1 1 | 7 3 3 2 | 39 18 | (-) 26645 | -0.005977 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | 0.007815 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | 0.007430 |
| 7 2 1 1 | 7 4 1 3 | 7 34 | (-) 28437 | -0.007867 |
| 7 2 1 1 | 15 4 2 3 | 31 34 | (-) 28461 | -0.015296 |
| 7 2 1 1 | 13 5 2 3 | 29 35 | (-) 28573 | -0.005110 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.010468 |
| 5 2 3 1 | 11 2 1 2 | 67 17 | (-) 26559 | 0.005710 |
| 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | 0.005323 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.006430 |
| 7 1 1 2 | 2 4 1 1 | 2 49 | (-) 30142 | -0.005680 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | -0.014418 |
| 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | -0.011037 |
| 3 1 5 2 | 5 16 1 1 | 89 61 | (+) 31597 | -0.005219 |
| 7 6 1 5 | 13 3 1 2 | 13 99 | (-) 35853 | -0.006387 |
| 7 6 1 5 | 14 3 1 2 | 14 99 | (-) 35854 | 0.005388 |
| 5 6 3 5 | 5 2 1 2 | 61 98 | (-) 35787 | -0.005367 |
| 8 1 1 1 | 7 3 1 3 | 7 57 | (+) 41475 | -0.005062 |
| 8 1 1 1 | 8 3 1 3 | 8 57 | (-) 41476 | -0.005175 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.013696 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | -0.009936 |
| 8 1 1 1 | 3 4 1 3 | 3 58 | (-) 41543 | 0.006597 |
| 7 1 2 1 | 7 3 1 3 | 31 57 | (+) 41499 | -0.018779 |
| 7 1 2 1 | 7 3 1 3 | 31 57 | (-) 41499 | 0.023257 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | (+) 41500 | -0.007679 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | 0.010422 |
| 7 1 2 1 | 10 3 1 3 | 34 57 | (+) 41502 | 0.010141 |
| 7 1 2 1 | 10 3 1 3 | 34 57 | (-) 41502 | -0.013075 |
| 7 1 2 1 | 11 3 1 3 | 35 57 | (+) 41503 | 0.007935 |
| 7 1 2 1 | 11 3 1 3 | 35 57 | (-) 41503 | -0.009141 |
| 7 1 2 1 | 12 3 1 3 | 36 57 | (+) 41504 | -0.005621 |
| 7 1 2 1 | 12 3 1 3 | 36 57 | (-) 41504 | 0.008043 |
| 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | -0.020345 |
| 6 1 3 1 | 5 4 1 3 | 45 58 | (-) 41585 | 0.009908 |
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | -0.014015 |
| 6 1 3 1 | 8 4 1 3 | 48 58 | (-) 41588 | 0.004978 |
| 6 1 3 1 | 9 4 1 3 | 49 58 | (-) 41589 | -0.007519 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.015564 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | -0.011513 |
| 4 1 5 1 | 4 3 1 3 | 60 57 | (-) 41528 | 0.006954 |
| 4 1 5 1 | 6 3 1 3 | 62 57 | (-) 41530 | 0.004907 |
| 8 2 1 2 | 7 13 2 1 | 15 94 | (+) 44147 | -0.005062 |
| 8 2 1 2 | 8 13 2 1 | 16 94 | (-) 44148 | -0.005175 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.015564 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | -0.011513 |
| 8 2 1 2 | 3 14 2 1 | 11 95 | (-) 44215 | 0.006954 |
| 8 2 1 2 | 5 14 2 1 | 13 95 | (-) 44217 | 0.004907 |
| 7 2 2 2 | 15 13 1 1 | 39 94 | (+) 44171 | -0.018779 |
| 7 2 2 2 | 15 13 1 1 | 39 94 | (-) 44171 | 0.023257 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | (+) 44172 | -0.007679 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | 0.010422 |
| 6 2 3 2 | 2 13 1 1 | 42 94 | (+) 44174 | 0.010141 |
| 6 2 3 2 | 2 13 1 1 | 42 94 | (-) 44174 | -0.013075 |
| 6 2 3 2 | 3 13 1 1 | 43 94 | (+) 44175 | 0.007935 |
| 6 2 3 2 | 3 13 1 1 | 43 94 | (-) 44175 | -0.009141 |
| 6 2 3 2 | 4 13 1 1 | 44 94 | (+) 44176 | -0.005621 |
| 6 2 3 2 | 4 13 1 1 | 44 94 | (-) 44176 | 0.008043 |
| 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | -0.020345 |
| 6 2 3 2 | 13 14 1 1 | 53 95 | (-) 44257 | 0.009908 |
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | -0.014015 |
| 6 2 3 2 | 16 14 1 1 | 56 95 | (-) 44260 | 0.004978 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.010014 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.013696 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | 0.006469 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | -0.009936 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | -0.007059 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | (-) 44200 | 0.006597 |
| 4 2 5 2 | 1 14 1 1 | 57 95 | (-) 44261 | -0.007519 |
| 8 5 1 5 | 7 11 2 2 | 15 150 | (-) 48179 | 0.011654 |
| 8 5 1 5 | 3 11 3 2 | 19 150 | (-) 48183 | -0.006235 |
| 7 5 2 5 | 4 12 1 2 | 28 151 | (-) 48264 | -0.006843 |
| 7 5 2 5 | 5 12 1 2 | 29 151 | (-) 48265 | 0.005092 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.198506
Printed all double excitations greater than 0.004880
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.0004 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0907 %
Double Excitation Contribution (+/-): 0.4416 % / 1.4677 %
||T1||/||T2|| : 7.1677
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | -0.661995 |
| 6 3 | 2 1 | 42 | | 0.223716 |
| 7 2 | 1 1 | 25 | | 0.661995 |
| 7 2 | 2 1 | 26 | | -0.223716 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | 0.027813 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.027813 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.198082
Printed all double excitations greater than 0.027635
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= 0.992246
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.930789 25.328054
2 0.984352 26.785571
3 0.992236 27.000116
Converged root to diff. 0.000010 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -105.414671840466497
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.3281 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7731 %
Double Excitation Contribution (+/-): 0.1803 % / 1.0466 %
||T1||/||T2|| : 8.9724
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 2 | 65 | | 0.932109 |
| 6 3 | 1 1 | 41 | | -0.207410 |
| 7 2 | 1 1 | 25 | | -0.207410 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 17 12 1 1 | 17 36 | (-) 5967 | -0.022193 |
| 1 2 5 3 | 1 3 1 1 | 117 42 | (-) 7087 | -0.022193 |
| 8 5 1 5 | 7 11 2 2 | 15 150 | (-) 48179 | 0.031032 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
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 : 26.7856 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5114 %
Double Excitation Contribution (+/-): 0.3647 % / 1.1239 %
||T1||/||T2|| : 8.1349
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 2 | 65 | | 0.326491 |
| 6 3 | 1 1 | 41 | | 0.619201 |
| 6 3 | 2 1 | 42 | | -0.229285 |
| 7 2 | 1 1 | 25 | | 0.619201 |
| 7 2 | 2 1 | 26 | | -0.229285 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 27 8 1 3 | 27 24 | (-) 3937 | 0.005051 |
| 5 3 1 2 | 17 12 1 1 | 17 36 | (-) 5967 | -0.007642 |
| 1 3 5 2 | 1 11 1 1 | 117 35 | (-) 5897 | 0.005572 |
| 5 2 1 3 | 19 3 2 1 | 47 42 | (-) 7017 | 0.005572 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.010014 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | -0.006469 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.007059 |
| 1 2 5 3 | 1 3 1 1 | 117 42 | (-) 7087 | -0.007642 |
| 1 8 5 5 | 24 5 2 1 | 167 59 | (-) 10027 | -0.007005 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | 0.008726 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | -0.007801 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | 0.005620 |
| 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | -0.007117 |
| 6 3 1 1 | 12 3 1 2 | 12 18 | (-) 13850 | -0.005977 |
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | 0.007430 |
| 6 3 1 1 | 15 4 2 3 | 31 34 | (-) 15693 | -0.015296 |
| 6 3 1 1 | 13 5 2 3 | 29 35 | (-) 15805 | -0.005110 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.010468 |
| 5 3 2 1 | 19 2 1 2 | 67 17 | (-) 13791 | 0.005710 |
| 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | 0.005323 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | 0.007816 |
| 2 3 5 1 | 10 3 1 3 | 94 33 | (-) 15642 | -0.007868 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | -0.014418 |
| 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | -0.011037 |
| 2 4 5 2 | 6 8 2 1 | 105 53 | (+) 17933 | -0.005219 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.006430 |
| 5 1 2 3 | 12 23 1 1 | 60 76 | (-) 20510 | -0.005680 |
| 6 7 1 5 | 13 3 1 2 | 13 99 | (-) 23085 | -0.006387 |
| 6 7 1 5 | 14 3 1 2 | 14 99 | (-) 23086 | 0.005388 |
| 5 7 2 5 | 13 2 1 2 | 61 98 | (-) 23019 | -0.005368 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | -0.005620 |
| 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | 0.007117 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | 0.008726 |
| 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.007801 |
| 7 2 1 1 | 7 3 3 2 | 39 18 | (-) 26645 | -0.005977 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | 0.007816 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | 0.007430 |
| 7 2 1 1 | 7 4 1 3 | 7 34 | (-) 28437 | -0.007868 |
| 7 2 1 1 | 15 4 2 3 | 31 34 | (-) 28461 | -0.015296 |
| 7 2 1 1 | 13 5 2 3 | 29 35 | (-) 28573 | -0.005110 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.010468 |
| 5 2 3 1 | 11 2 1 2 | 67 17 | (-) 26559 | 0.005710 |
| 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | 0.005323 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.006430 |
| 7 1 1 2 | 2 4 1 1 | 2 49 | (-) 30142 | -0.005680 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | -0.014418 |
| 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | -0.011037 |
| 3 1 5 2 | 5 16 1 1 | 89 61 | (+) 31597 | -0.005219 |
| 7 6 1 5 | 13 3 1 2 | 13 99 | (-) 35853 | -0.006387 |
| 7 6 1 5 | 14 3 1 2 | 14 99 | (-) 35854 | 0.005388 |
| 5 6 3 5 | 5 2 1 2 | 61 98 | (-) 35787 | -0.005368 |
| 8 1 1 1 | 7 3 1 3 | 7 57 | (+) 41475 | -0.005062 |
| 8 1 1 1 | 8 3 1 3 | 8 57 | (-) 41476 | -0.005175 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.013696 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | -0.009936 |
| 8 1 1 1 | 3 4 1 3 | 3 58 | (-) 41543 | 0.006597 |
| 7 1 2 1 | 7 3 1 3 | 31 57 | (+) 41499 | -0.018779 |
| 7 1 2 1 | 7 3 1 3 | 31 57 | (-) 41499 | 0.023257 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | (+) 41500 | -0.007679 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | 0.010422 |
| 7 1 2 1 | 10 3 1 3 | 34 57 | (+) 41502 | 0.010141 |
| 7 1 2 1 | 10 3 1 3 | 34 57 | (-) 41502 | -0.013075 |
| 7 1 2 1 | 11 3 1 3 | 35 57 | (+) 41503 | 0.007935 |
| 7 1 2 1 | 11 3 1 3 | 35 57 | (-) 41503 | -0.009141 |
| 7 1 2 1 | 12 3 1 3 | 36 57 | (+) 41504 | -0.005621 |
| 7 1 2 1 | 12 3 1 3 | 36 57 | (-) 41504 | 0.008043 |
| 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | -0.020345 |
| 6 1 3 1 | 5 4 1 3 | 45 58 | (-) 41585 | 0.009908 |
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | -0.014015 |
| 6 1 3 1 | 8 4 1 3 | 48 58 | (-) 41588 | 0.004978 |
| 6 1 3 1 | 9 4 1 3 | 49 58 | (-) 41589 | -0.007518 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.015564 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | -0.011513 |
| 4 1 5 1 | 4 3 1 3 | 60 57 | (-) 41528 | 0.006954 |
| 4 1 5 1 | 6 3 1 3 | 62 57 | (-) 41530 | 0.004907 |
| 8 2 1 2 | 7 13 2 1 | 15 94 | (+) 44147 | -0.005062 |
| 8 2 1 2 | 8 13 2 1 | 16 94 | (-) 44148 | -0.005175 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.015564 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | -0.011513 |
| 8 2 1 2 | 3 14 2 1 | 11 95 | (-) 44215 | 0.006954 |
| 8 2 1 2 | 5 14 2 1 | 13 95 | (-) 44217 | 0.004907 |
| 7 2 2 2 | 15 13 1 1 | 39 94 | (+) 44171 | -0.018779 |
| 7 2 2 2 | 15 13 1 1 | 39 94 | (-) 44171 | 0.023257 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | (+) 44172 | -0.007679 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | 0.010422 |
| 6 2 3 2 | 2 13 1 1 | 42 94 | (+) 44174 | 0.010141 |
| 6 2 3 2 | 2 13 1 1 | 42 94 | (-) 44174 | -0.013075 |
| 6 2 3 2 | 3 13 1 1 | 43 94 | (+) 44175 | 0.007935 |
| 6 2 3 2 | 3 13 1 1 | 43 94 | (-) 44175 | -0.009141 |
| 6 2 3 2 | 4 13 1 1 | 44 94 | (+) 44176 | -0.005621 |
| 6 2 3 2 | 4 13 1 1 | 44 94 | (-) 44176 | 0.008043 |
| 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | -0.020345 |
| 6 2 3 2 | 13 14 1 1 | 53 95 | (-) 44257 | 0.009908 |
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | -0.014015 |
| 6 2 3 2 | 16 14 1 1 | 56 95 | (-) 44260 | 0.004978 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.010014 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.013696 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | 0.006469 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | -0.009936 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | -0.007059 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | (-) 44200 | 0.006597 |
| 4 2 5 2 | 1 14 1 1 | 57 95 | (-) 44261 | -0.007518 |
| 8 5 1 5 | 7 11 2 2 | 15 150 | (-) 48179 | 0.011655 |
| 8 5 1 5 | 3 11 3 2 | 19 150 | (-) 48183 | -0.006236 |
| 7 5 2 5 | 4 12 1 2 | 28 151 | (-) 48264 | -0.006843 |
| 7 5 2 5 | 5 12 1 2 | 29 151 | (-) 48265 | 0.005093 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.198506
Printed all double excitations greater than 0.004880
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.0001 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0907 %
Double Excitation Contribution (+/-): 0.4416 % / 1.4677 %
||T1||/||T2|| : 7.1677
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | -0.661995 |
| 6 3 | 2 1 | 42 | | 0.223716 |
| 7 2 | 1 1 | 25 | | 0.661995 |
| 7 2 | 2 1 | 26 | | -0.223716 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | 0.027813 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.027813 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.198082
Printed all double excitations greater than 0.027635
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= 0.984352
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.930780 25.327802
2 0.984359 26.785774
Converged root to diff. -0.000007 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -105.422548760864160
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.3278 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7731 %
Double Excitation Contribution (+/-): 0.1803 % / 1.0466 %
||T1||/||T2|| : 8.9725
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 2 | 65 | | 0.932108 |
| 6 3 | 1 1 | 41 | | -0.207413 |
| 7 2 | 1 1 | 25 | | -0.207413 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 17 12 1 1 | 17 36 | (-) 5967 | -0.022193 |
| 1 2 5 3 | 1 3 1 1 | 117 42 | (-) 7087 | -0.022193 |
| 8 5 1 5 | 7 11 2 2 | 15 150 | (-) 48179 | 0.031032 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
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 : 26.7858 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5127 %
Double Excitation Contribution (+/-): 0.3642 % / 1.1231 %
||T1||/||T2|| : 8.1386
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 2 | 65 | | 0.326487 |
| 6 3 | 1 1 | 41 | | 0.619211 |
| 6 3 | 2 1 | 42 | | -0.229276 |
| 7 2 | 1 1 | 25 | | 0.619211 |
| 7 2 | 2 1 | 26 | | -0.229276 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 27 8 1 3 | 27 24 | (-) 3937 | 0.005050 |
| 5 3 1 2 | 17 12 1 1 | 17 36 | (-) 5967 | -0.007641 |
| 1 3 5 2 | 1 11 1 1 | 117 35 | (-) 5897 | 0.005570 |
| 5 2 1 3 | 19 3 2 1 | 47 42 | (-) 7017 | 0.005570 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.010006 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | -0.006466 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.007056 |
| 1 2 5 3 | 1 3 1 1 | 117 42 | (-) 7087 | -0.007641 |
| 1 8 5 5 | 24 5 2 1 | 167 59 | (-) 10027 | -0.006997 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | 0.008724 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | -0.007800 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | 0.005618 |
| 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | -0.007116 |
| 6 3 1 1 | 12 3 1 2 | 12 18 | (-) 13850 | -0.005977 |
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | 0.007427 |
| 6 3 1 1 | 15 4 2 3 | 31 34 | (-) 15693 | -0.015295 |
| 6 3 1 1 | 13 5 2 3 | 29 35 | (-) 15805 | -0.005110 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.010465 |
| 5 3 2 1 | 19 2 1 2 | 67 17 | (-) 13791 | 0.005709 |
| 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | 0.005321 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | 0.007813 |
| 2 3 5 1 | 10 3 1 3 | 94 33 | (-) 15642 | -0.007865 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | -0.014404 |
| 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | -0.011031 |
| 2 4 5 2 | 6 8 2 1 | 105 53 | (+) 17933 | -0.005219 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.006428 |
| 5 1 2 3 | 12 23 1 1 | 60 76 | (-) 20510 | -0.005679 |
| 6 7 1 5 | 13 3 1 2 | 13 99 | (-) 23085 | -0.006384 |
| 6 7 1 5 | 14 3 1 2 | 14 99 | (-) 23086 | 0.005388 |
| 5 7 2 5 | 13 2 1 2 | 61 98 | (-) 23019 | -0.005363 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | -0.005618 |
| 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | 0.007116 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | 0.008724 |
| 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.007800 |
| 7 2 1 1 | 7 3 3 2 | 39 18 | (-) 26645 | -0.005977 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | 0.007813 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | 0.007427 |
| 7 2 1 1 | 7 4 1 3 | 7 34 | (-) 28437 | -0.007865 |
| 7 2 1 1 | 15 4 2 3 | 31 34 | (-) 28461 | -0.015295 |
| 7 2 1 1 | 13 5 2 3 | 29 35 | (-) 28573 | -0.005110 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.010465 |
| 5 2 3 1 | 11 2 1 2 | 67 17 | (-) 26559 | 0.005709 |
| 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | 0.005321 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.006428 |
| 7 1 1 2 | 2 4 1 1 | 2 49 | (-) 30142 | -0.005679 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | -0.014404 |
| 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | -0.011031 |
| 3 1 5 2 | 5 16 1 1 | 89 61 | (+) 31597 | -0.005219 |
| 7 6 1 5 | 13 3 1 2 | 13 99 | (-) 35853 | -0.006384 |
| 7 6 1 5 | 14 3 1 2 | 14 99 | (-) 35854 | 0.005388 |
| 5 6 3 5 | 5 2 1 2 | 61 98 | (-) 35787 | -0.005363 |
| 8 1 1 1 | 7 3 1 3 | 7 57 | (+) 41475 | -0.005059 |
| 8 1 1 1 | 8 3 1 3 | 8 57 | (-) 41476 | -0.005174 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.013684 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | -0.009933 |
| 8 1 1 1 | 3 4 1 3 | 3 58 | (-) 41543 | 0.006595 |
| 7 1 2 1 | 7 3 1 3 | 31 57 | (+) 41499 | -0.018760 |
| 7 1 2 1 | 7 3 1 3 | 31 57 | (-) 41499 | 0.023238 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | (+) 41500 | -0.007671 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | 0.010413 |
| 7 1 2 1 | 10 3 1 3 | 34 57 | (+) 41502 | 0.010135 |
| 7 1 2 1 | 10 3 1 3 | 34 57 | (-) 41502 | -0.013069 |
| 7 1 2 1 | 11 3 1 3 | 35 57 | (+) 41503 | 0.007932 |
| 7 1 2 1 | 11 3 1 3 | 35 57 | (-) 41503 | -0.009139 |
| 7 1 2 1 | 12 3 1 3 | 36 57 | (+) 41504 | -0.005620 |
| 7 1 2 1 | 12 3 1 3 | 36 57 | (-) 41504 | 0.008042 |
| 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | -0.020331 |
| 6 1 3 1 | 5 4 1 3 | 45 58 | (-) 41585 | 0.009902 |
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | -0.014010 |
| 6 1 3 1 | 8 4 1 3 | 48 58 | (-) 41588 | 0.004977 |
| 6 1 3 1 | 9 4 1 3 | 49 58 | (-) 41589 | -0.007518 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.015552 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | -0.011509 |
| 4 1 5 1 | 4 3 1 3 | 60 57 | (-) 41528 | 0.006952 |
| 4 1 5 1 | 6 3 1 3 | 62 57 | (-) 41530 | 0.004906 |
| 8 2 1 2 | 7 13 2 1 | 15 94 | (+) 44147 | -0.005059 |
| 8 2 1 2 | 8 13 2 1 | 16 94 | (-) 44148 | -0.005174 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.015552 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | -0.011509 |
| 8 2 1 2 | 3 14 2 1 | 11 95 | (-) 44215 | 0.006952 |
| 8 2 1 2 | 5 14 2 1 | 13 95 | (-) 44217 | 0.004906 |
| 7 2 2 2 | 15 13 1 1 | 39 94 | (+) 44171 | -0.018760 |
| 7 2 2 2 | 15 13 1 1 | 39 94 | (-) 44171 | 0.023238 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | (+) 44172 | -0.007671 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | 0.010413 |
| 6 2 3 2 | 2 13 1 1 | 42 94 | (+) 44174 | 0.010135 |
| 6 2 3 2 | 2 13 1 1 | 42 94 | (-) 44174 | -0.013069 |
| 6 2 3 2 | 3 13 1 1 | 43 94 | (+) 44175 | 0.007932 |
| 6 2 3 2 | 3 13 1 1 | 43 94 | (-) 44175 | -0.009139 |
| 6 2 3 2 | 4 13 1 1 | 44 94 | (+) 44176 | -0.005620 |
| 6 2 3 2 | 4 13 1 1 | 44 94 | (-) 44176 | 0.008042 |
| 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | -0.020331 |
| 6 2 3 2 | 13 14 1 1 | 53 95 | (-) 44257 | 0.009902 |
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | -0.014010 |
| 6 2 3 2 | 16 14 1 1 | 56 95 | (-) 44260 | 0.004977 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.010006 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.013684 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | 0.006466 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | -0.009933 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | -0.007056 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | (-) 44200 | 0.006595 |
| 4 2 5 2 | 1 14 1 1 | 57 95 | (-) 44261 | -0.007518 |
| 8 5 1 5 | 7 11 2 2 | 15 150 | (-) 48179 | 0.011651 |
| 8 5 1 5 | 3 11 3 2 | 19 150 | (-) 48183 | -0.006235 |
| 7 5 2 5 | 4 12 1 2 | 28 151 | (-) 48264 | -0.006839 |
| 7 5 2 5 | 5 12 1 2 | 29 151 | (-) 48265 | 0.005090 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.198507
Printed all double excitations greater than 0.004878
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.930780
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.930790 25.328089
Converged root to diff. -0.000011 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -105.476117691351348
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.3281 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7791 %
Double Excitation Contribution (+/-): 0.1796 % / 1.0413 %
||T1||/||T2|| : 8.9947
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 2 | 65 | | 0.932115 |
| 6 3 | 1 1 | 41 | | -0.207448 |
| 7 2 | 1 1 | 25 | | -0.207448 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 17 12 1 1 | 17 36 | (-) 5967 | -0.022164 |
| 1 2 5 3 | 1 3 1 1 | 117 42 | (-) 7087 | -0.022164 |
| 8 5 1 5 | 7 11 2 2 | 15 150 | (-) 48179 | 0.030926 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.198775
Printed all double excitations greater than 0.022099
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -105.9626990870
Total MP2 energy: -106.3855256143
Total CC2 energy: -106.3867122619
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.5880364 | 16.00128 | 129059.068 | 96.91 |
| ^1Ag | 2 | 0.6103609 | 16.60876 | 133958.724 | 96.13 |
| ^1Ag | 3 | 0.7113137 | 19.35583 | 156115.307 | 95.57 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.5232483 | 14.23831 | 114839.734 | 99.38 |
| ^3Ag | 2 | 0.5941543 | 16.16776 | 130401.800 | 98.64 |
| ^3Ag | 3 | 0.6988326 | 19.01620 | 153376.018 | 98.64 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.5879615 | 15.99925 | 129042.624 | 95.92 |
| ^1B3u | 2 | 0.6136376 | 16.69793 | 134677.889 | 96.86 |
| ^1B3u | 3 | 0.9566486 | 26.03173 | 209960.088 | 96.82 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.5423400 | 14.75782 | 119029.871 | 99.29 |
| ^3B3u | 2 | 0.5911568 | 16.08620 | 129743.928 | 98.75 |
| ^3B3u | 3 | 0.8905533 | 24.23319 | 195453.847 | 99.14 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.5879615 | 15.99925 | 129042.624 | 95.92 |
| ^1B2u | 2 | 0.6136376 | 16.69793 | 134677.889 | 96.86 |
| ^1B2u | 3 | 0.9566486 | 26.03173 | 209960.088 | 96.82 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.5423400 | 14.75782 | 119029.871 | 99.29 |
| ^3B2u | 2 | 0.5911568 | 16.08620 | 129743.928 | 98.75 |
| ^3B2u | 3 | 0.8905533 | 24.23319 | 195453.847 | 99.14 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.9684781 | 26.35363 | 212556.381 | 96.38 |
| ^1B1g | 2 | 0.9742646 | 26.51109 | 213826.363 | 96.36 |
| ^1B1g | 3 | 0.9894767 | 26.92503 | 217165.039 | 96.43 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.9568234 | 26.03649 | 209998.464 | 98.85 |
| ^3B1g | 2 | 0.9752212 | 26.53712 | 214036.307 | 98.65 |
| ^3B1g | 3 | 0.9830538 | 26.75025 | 215755.364 | 98.88 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.5573801 | 15.16708 | 122330.789 | 96.70 |
| ^1B1u | 2 | 0.6059209 | 16.48795 | 132984.268 | 95.64 |
| ^1B1u | 3 | 0.6797673 | 18.49741 | 149191.674 | 96.47 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.5138084 | 13.98144 | 112767.898 | 99.41 |
| ^3B1u | 2 | 0.6013144 | 16.36260 | 131973.266 | 98.70 |
| ^3B1u | 3 | 0.6699339 | 18.22983 | 147033.496 | 98.88 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.5481269 | 14.91529 | 120299.938 | 96.90 |
| ^1B2g | 2 | 0.6250869 | 17.00948 | 137190.726 | 96.16 |
| ^1B2g | 3 | 0.9572079 | 26.04695 | 210082.846 | 96.48 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.5407829 | 14.71545 | 118688.120 | 99.22 |
| ^3B2g | 2 | 0.5990413 | 16.30074 | 131474.378 | 98.88 |
| ^3B2g | 3 | 0.9223559 | 25.09858 | 202433.711 | 98.84 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.5481269 | 14.91529 | 120299.938 | 96.90 |
| ^1B3g | 2 | 0.6250869 | 17.00948 | 137190.726 | 96.16 |
| ^1B3g | 3 | 0.9572079 | 26.04695 | 210082.846 | 96.48 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.5407829 | 14.71545 | 118688.120 | 99.22 |
| ^3B3g | 2 | 0.5990413 | 16.30074 | 131474.378 | 98.88 |
| ^3B3g | 3 | 0.9223559 | 25.09858 | 202433.711 | 98.84 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.9548284 | 25.98220 | 209560.612 | 97.32 |
| ^1Au | 2 | 0.9961945 | 27.10783 | 218639.411 | 96.56 |
| ^1Au | 3 | 0.9967046 | 27.12171 | 218751.381 | 96.76 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.9352631 | 25.44980 | 205266.532 | 99.29 |
| ^3Au | 2 | 0.9868152 | 26.85261 | 216580.911 | 98.93 |
| ^3Au | 3 | 0.9973794 | 27.14007 | 218899.468 | 98.77 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -105.7986758757
2 ^1Ag -105.7763513984
3 ^1Ag -105.6753985783
1 ^3Ag -105.8634639287
2 ^3Ag -105.7925579369
3 ^3Ag -105.6878796969
1 ^1B3u -105.7987507976
2 ^1B3u -105.7730746445
3 ^1B3u -105.4300637024
1 ^3B3u -105.8443722592
2 ^3B3u -105.7955554258
3 ^3B3u -105.4961590003
1 ^1B2u -105.7987507977
2 ^1B2u -105.7730746444
3 ^1B2u -105.4300637023
1 ^3B2u -105.8443722592
2 ^3B2u -105.7955554257
3 ^3B2u -105.4961590003
1 ^1B1g -105.4182341207
2 ^1B1g -105.4124476558
3 ^1B1g -105.3972355312
1 ^3B1g -105.4298888489
2 ^3B1g -105.4114910798
3 ^3B1g -105.4036584824
1 ^1B1u -105.8293321711
2 ^1B1u -105.7807913471
3 ^1B1u -105.7069449732
1 ^3B1u -105.8729039070
2 ^3B1u -105.7853978140
3 ^3B1u -105.7167783523
1 ^1B2g -105.8385854104
2 ^1B2g -105.7616253161
3 ^1B2g -105.4295043738
1 ^3B2g -105.8459293923
2 ^3B2g -105.7876709141
3 ^3B2g -105.4643563977
1 ^1B3g -105.8385854104
2 ^1B3g -105.7616253161
3 ^1B3g -105.4295043738
1 ^3B3g -105.8459293922
2 ^3B3g -105.7876709141
3 ^3B3g -105.4643563976
1 ^1Au -105.4318838510
2 ^1Au -105.3905177975
3 ^1Au -105.3900076253
1 ^3Au -105.4514491164
2 ^3Au -105.3998970141
3 ^3Au -105.3893328917
Total SCF energy: -105.9626990870
Total RSTAR energy: -106.3867122619
Total CCSD energy: -106.3972516058
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.5897703 | 16.04847 | 129439.622 | 96.42 |
| ^1Ag | 2 | 0.6135102 | 16.69446 | 134649.921 | 95.78 |
| ^1Ag | 3 | 0.7156461 | 19.47372 | 157066.167 | 95.38 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.5229263 | 14.22955 | 114769.054 | 99.30 |
| ^3Ag | 2 | 0.5976870 | 16.26389 | 131177.141 | 98.62 |
| ^3Ag | 3 | 0.7017986 | 19.09691 | 154026.990 | 98.63 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.5889059 | 16.02495 | 129249.911 | 95.53 |
| ^1B3u | 2 | 0.6142297 | 16.71404 | 134807.840 | 96.27 |
| ^1B3u | 3 | 0.9549525 | 25.98558 | 209587.850 | 95.80 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.5411232 | 14.72471 | 118762.823 | 99.16 |
| ^3B3u | 2 | 0.5924017 | 16.12007 | 130017.139 | 98.68 |
| ^3B3u | 3 | 0.8893701 | 24.20099 | 195194.162 | 98.92 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.5889059 | 16.02495 | 129249.911 | 95.53 |
| ^1B2u | 2 | 0.6142297 | 16.71404 | 134807.840 | 96.27 |
| ^1B2u | 3 | 0.9549525 | 25.98558 | 209587.850 | 95.80 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.5411232 | 14.72471 | 118762.823 | 99.16 |
| ^3B2u | 2 | 0.5924017 | 16.12007 | 130017.139 | 98.68 |
| ^3B2u | 3 | 0.8893701 | 24.20099 | 195194.162 | 98.92 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.9689828 | 26.36736 | 212667.132 | 95.97 |
| ^1B1g | 2 | 0.9745116 | 26.51781 | 213880.568 | 95.86 |
| ^1B1g | 3 | 0.9844755 | 26.78894 | 216067.385 | 95.34 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.9558759 | 26.01071 | 209790.506 | 98.77 |
| ^3B1g | 2 | 0.9755224 | 26.54531 | 214102.409 | 98.59 |
| ^3B1g | 3 | 0.9792294 | 26.64619 | 214916.020 | 98.65 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.5568423 | 15.15245 | 122212.747 | 95.88 |
| ^1B1u | 2 | 0.6097704 | 16.59270 | 133829.125 | 95.39 |
| ^1B1u | 3 | 0.6820703 | 18.56008 | 149697.122 | 96.00 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.5133175 | 13.96808 | 112660.162 | 99.32 |
| ^3B1u | 2 | 0.6041716 | 16.44035 | 132600.339 | 98.70 |
| ^3B1u | 3 | 0.6723608 | 18.29587 | 147566.142 | 98.80 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.5471412 | 14.88847 | 120083.619 | 96.22 |
| ^1B2g | 2 | 0.6271193 | 17.06478 | 137636.775 | 95.79 |
| ^1B2g | 3 | 0.9579652 | 26.06756 | 210249.052 | 95.91 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.5392552 | 14.67388 | 118352.840 | 99.08 |
| ^3B2g | 2 | 0.5999881 | 16.32651 | 131682.166 | 98.82 |
| ^3B2g | 3 | 0.9227850 | 25.11026 | 202527.901 | 98.69 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.5471412 | 14.88847 | 120083.619 | 96.22 |
| ^1B3g | 2 | 0.6271193 | 17.06478 | 137636.775 | 95.79 |
| ^1B3g | 3 | 0.9579652 | 26.06756 | 210249.052 | 95.91 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.5392552 | 14.67388 | 118352.840 | 99.08 |
| ^3B3g | 2 | 0.5999881 | 16.32651 | 131682.166 | 98.82 |
| ^3B3g | 3 | 0.9227850 | 25.11026 | 202527.901 | 98.69 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.9500076 | 25.85102 | 208502.570 | 96.10 |
| ^1Au | 2 | 0.9955023 | 27.08900 | 218487.509 | 95.84 |
| ^1Au | 3 | 0.9980703 | 27.15887 | 219051.103 | 96.53 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.9312280 | 25.34000 | 204380.923 | 99.05 |
| ^3Au | 2 | 0.9865757 | 26.84609 | 216528.346 | 98.88 |
| ^3Au | 3 | 0.9959931 | 27.10235 | 218595.212 | 98.61 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -105.8074812858
2 ^1Ag -105.7837414199
3 ^1Ag -105.6816054856
1 ^3Ag -105.8743253144
2 ^3Ag -105.7995645686
3 ^3Ag -105.6954529956
1 ^1B3u -105.8083456758
2 ^1B3u -105.7830218853
3 ^1B3u -105.4422990863
1 ^3B3u -105.8561283625
2 ^3B3u -105.8048499287
3 ^3B3u -105.5078815542
1 ^1B2u -105.8083456758
2 ^1B2u -105.7830218853
3 ^1B2u -105.4422990863
1 ^3B2u -105.8561283625
2 ^3B2u -105.8048499286
3 ^3B2u -105.5078815542
1 ^1B1g -105.4282688455
2 ^1B1g -105.4227400271
3 ^1B1g -105.4127761548
1 ^3B1g -105.4413757185
2 ^3B1g -105.4217292440
3 ^3B1g -105.4180221571
1 ^1B1u -105.8404093515
2 ^1B1u -105.7874812387
3 ^1B1u -105.7151813233
1 ^3B1u -105.8839341313
2 ^3B1u -105.7930800033
3 ^3B1u -105.7248907833
1 ^1B2g -105.8501103726
2 ^1B2g -105.7701323119
3 ^1B2g -105.4392864276
1 ^3B2g -105.8579963842
2 ^3B2g -105.7972635036
3 ^3B2g -105.4744665805
1 ^1B3g -105.8501103726
2 ^1B3g -105.7701323119
3 ^1B3g -105.4392864276
1 ^3B3g -105.8579963842
2 ^3B3g -105.7972635036
3 ^3B3g -105.4744665805
1 ^1Au -105.4472439875
2 ^1Au -105.4017492575
3 ^1Au -105.3991813358
1 ^3Au -105.4660235922
2 ^3Au -105.4106758626
3 ^3Au -105.4012585244
Total SCF energy: -105.9626990870
Total RSTAR energy: -106.3972516058
Total CC3 energy: -106.4069078581
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.5885220 | 16.01450 | 129165.639 | 95.60 |
| ^1Ag | 2 | 0.6096901 | 16.59051 | 133811.509 | 94.59 |
| ^1Ag | 3 | 0.7121108 | 19.37752 | 156290.246 | 94.01 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.5229367 | 14.22983 | 114771.338 | 99.15 |
| ^3Ag | 2 | 0.5953643 | 16.20069 | 130667.361 | 98.21 |
| ^3Ag | 3 | 0.6991322 | 19.02436 | 153441.788 | 98.21 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.5863029 | 15.95411 | 128678.618 | 94.32 |
| ^1B3u | 2 | 0.6131578 | 16.68487 | 134572.586 | 95.39 |
| ^1B3u | 3 | 0.9527693 | 25.92617 | 209108.689 | 94.36 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.5413277 | 14.73028 | 118807.696 | 98.98 |
| ^3B3u | 2 | 0.5902529 | 16.06160 | 129545.538 | 98.31 |
| ^3B3u | 3 | 0.8880588 | 24.16531 | 194906.374 | 98.53 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.5863029 | 15.95411 | 128678.618 | 94.32 |
| ^1B2u | 2 | 0.6131578 | 16.68487 | 134572.586 | 95.39 |
| ^1B2u | 3 | 0.9527693 | 25.92617 | 209108.689 | 94.36 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.5413277 | 14.73028 | 118807.696 | 98.98 |
| ^3B2u | 2 | 0.5902529 | 16.06160 | 129545.538 | 98.31 |
| ^3B2u | 3 | 0.8880588 | 24.16531 | 194906.374 | 98.53 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.9652964 | 26.26705 | 211858.077 | 94.65 |
| ^1B1g | 2 | 0.9706312 | 26.41222 | 213028.913 | 94.42 |
| ^1B1g | 3 | 0.9811215 | 26.69767 | 215331.269 | 93.80 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.9532696 | 25.93979 | 209218.502 | 98.31 |
| ^3B1g | 2 | 0.9716557 | 26.44010 | 213253.776 | 98.04 |
| ^3B1g | 3 | 0.9765525 | 26.57335 | 214328.502 | 98.21 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.5553346 | 15.11142 | 121881.865 | 94.99 |
| ^1B1u | 2 | 0.6068683 | 16.51373 | 133192.203 | 94.10 |
| ^1B1u | 3 | 0.6805201 | 18.51789 | 149356.894 | 94.96 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.5134766 | 13.97241 | 112695.090 | 99.18 |
| ^3B1u | 2 | 0.6023007 | 16.38944 | 132189.731 | 98.30 |
| ^3B1u | 3 | 0.6709950 | 18.25870 | 147266.380 | 98.48 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.5465631 | 14.87274 | 119956.736 | 95.41 |
| ^1B2g | 2 | 0.6246220 | 16.99683 | 137088.679 | 94.65 |
| ^1B2g | 3 | 0.9546554 | 25.97749 | 209522.638 | 94.44 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.5392903 | 14.67483 | 118360.528 | 98.87 |
| ^3B2g | 2 | 0.5981830 | 16.27739 | 131285.996 | 98.50 |
| ^3B2g | 3 | 0.9193262 | 25.01614 | 201768.779 | 98.18 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.5465631 | 14.87274 | 119956.736 | 95.41 |
| ^1B3g | 2 | 0.6246220 | 16.99683 | 137088.679 | 94.65 |
| ^1B3g | 3 | 0.9546554 | 25.97749 | 209522.638 | 94.44 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.5392903 | 14.67483 | 118360.528 | 98.87 |
| ^3B3g | 2 | 0.5981830 | 16.27739 | 131285.996 | 98.50 |
| ^3B3g | 3 | 0.9193262 | 25.01614 | 201768.779 | 98.18 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.9488988 | 25.82085 | 208259.216 | 94.98 |
| ^1Au | 2 | 0.9920451 | 26.99492 | 217728.740 | 94.50 |
| ^1Au | 3 | 0.9951076 | 27.07826 | 218400.881 | 95.52 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.9307902 | 25.32809 | 204284.827 | 98.78 |
| ^3Au | 2 | 0.9843591 | 26.78577 | 216041.848 | 98.51 |
| ^3Au | 3 | 0.9922360 | 27.00012 | 217770.632 | 98.09 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -105.8183858985
2 ^1Ag -105.7972177567
3 ^1Ag -105.6947970932
1 ^3Ag -105.8839711612
2 ^3Ag -105.8115435485
3 ^3Ag -105.7077756217
1 ^1B3u -105.8206049300
2 ^1B3u -105.7937500354
3 ^1B3u -105.4541385588
1 ^3B3u -105.8655801617
2 ^3B3u -105.8166549525
3 ^3B3u -105.5188490652
1 ^1B2u -105.8206049300
2 ^1B2u -105.7937500354
3 ^1B2u -105.4541385588
1 ^3B2u -105.8655801617
2 ^3B2u -105.8166549525
3 ^3B2u -105.5188490652
1 ^1B1g -105.4416114241
2 ^1B1g -105.4362767036
3 ^1B1g -105.4257863982
1 ^3B1g -105.4536382128
2 ^3B1g -105.4352521522
3 ^3B1g -105.4303553419
1 ^1B1u -105.8515732149
2 ^1B1u -105.8000395235
3 ^1B1u -105.7263877719
1 ^3B1u -105.8934312404
2 ^3B1u -105.8046071194
3 ^3B1u -105.7359128553
1 ^1B2g -105.8603447483
2 ^1B2g -105.7822858733
3 ^1B2g -105.4522524688
1 ^3B2g -105.8676176048
2 ^3B2g -105.8087248389
3 ^3B2g -105.4875816508
1 ^1B3g -105.8603447483
2 ^1B3g -105.7822858733
3 ^1B3g -105.4522524688
1 ^3B3g -105.8676176049
2 ^3B3g -105.8087248389
3 ^3B3g -105.4875816508
1 ^1Au -105.4580090415
2 ^1Au -105.4148627173
3 ^1Au -105.4118002165
1 ^3Au -105.4761176914
2 ^3Au -105.4225487609
3 ^3Au -105.4146718405
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 60688.552 15222.175
Date and time (Linux) : Fri Jan 24 00:18:40 2020
Host name : nazare053.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 16 hours 51 minutes 32 seconds
Total wall time used in DALTON: 4 hours 13 minutes 43 seconds
Date and time (Linux) : Fri Jan 24 00:18:40 2020
Host name : nazare053.cluster
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