loos/BSE-PES
1
0
Fork 0
Code Issues Pull Requests Releases Wiki Activity
00a7f19813
BSE-PES/Data/diatomics/N2/QZ/n2_n2-13.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

16793 lines
741 KiB
Plaintext
Raw Blame History

This file contains ambiguous Unicode characters

This file contains Unicode characters that might be confused with other characters. If you think that this is intentional, you can safely ignore this warning. Use the Escape button to reveal them.

************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Thu Jan 23 20:25:05 2020
Host name : nazare090.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 1.300
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: N2/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 7.00000
Number of symmetry independent centers: 2
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 7 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: D(oo,h)
Symmetry Independent Centres
----------------------------
7 : 0.00000000 0.00000000 0.65000000 Isotope 1
The following elements were found: X Y Z
SYMGRP: Point group information
-------------------------------
@ Full point group is: D(oo,h)
@ Represented as: D2h
@ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
Reflection in the xy-plane
* Group multiplication table
| E C2z C2y C2x i Oxy Oxz Oyz
-----+----------------------------------------
E | E C2z C2y C2x i Oxy Oxz Oyz
C2z | C2z E C2x C2y Oxy i Oyz Oxz
C2y | C2y C2x E C2z Oxz Oyz i Oxy
C2x | C2x C2y C2z E Oyz Oxz Oxy i
i | i Oxy Oxz Oyz E C2z C2y C2x
Oxy | Oxy i Oyz Oxz C2z E C2x C2y
Oxz | Oxz Oyz i Oxy C2y C2x E C2z
Oyz | Oyz Oxz Oxy i C2x C2y C2z E
* Character table
| E C2z C2y C2x i Oxy Oxz Oyz
-----+----------------------------------------
Ag | 1 1 1 1 1 1 1 1
B3u | 1 -1 -1 1 -1 1 1 -1
B2u | 1 -1 1 -1 -1 1 -1 1
B1g | 1 1 -1 -1 1 1 -1 -1
B1u | 1 1 -1 -1 -1 -1 1 1
B2g | 1 -1 1 -1 1 -1 1 -1
B3g | 1 -1 -1 1 1 -1 -1 1
Au | 1 1 1 1 -1 -1 -1 -1
* Direct product table
| Ag B3u B2u B1g B1u B2g B3g Au
-----+----------------------------------------
Ag | Ag B3u B2u B1g B1u B2g B3g Au
B3u | B3u Ag B1g B2u B2g B1u Au B3g
B2u | B2u B1g Ag B3u B3g Au B1u B2g
B1g | B1g B2u B3u Ag Au B3g B2g B1u
B1u | B1u B2g B3g Au Ag B3u B2u B1g
B2g | B2g B1u Au B3g B3u Ag B1g B2u
B3g | B3g Au B1u B2g B2u B1g Ag B3u
Au | Au B3g B2g B1u B1g B2u B3u Ag
Isotopic Masses
---------------
N _1 14.003074
N _2 14.003074
Total mass: 28.006148 amu
Natural abundance: 99.261 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 1
Total number of atoms: 2
Basis set used is "cc-pVQZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
N 2 7.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
----------------------------------------------------------------------
total: 2 14.0000 166 140
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
N / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 0.6500000000
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.6500000000
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
Symmetry Ag ( 1)
1 N z [ 3 - 6 ]/2
Symmetry B3u ( 2)
2 N x [ 1 + 4 ]/2
Symmetry B2u ( 3)
3 N y [ 2 + 5 ]/2
Symmetry B1u ( 5)
4 N z [ 3 + 6 ]/2
Symmetry B2g ( 6)
5 N x [ 1 - 4 ]/2
Symmetry B3g ( 7)
6 N y [ 2 - 5 ]/2
Interatomic separations (in Angstrom):
--------------------------------------
N _1 N _2
------ ------
N _1: 0.000000
N _2: 0.687930 0.000000
Max interatomic separation is 0.6879 Angstrom ( 1.3000 Bohr)
between atoms 2 and 1, "N _2" and "N _1".
Min YX interatomic separation is 0.6879 Angstrom ( 1.3000 Bohr)
@ WARNING: Number of short HX and YX bond lengths: 0 1
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
@ WARNING: but "Angstrom" was not specified in .mol file
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: N _2 N _1 0.687930
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 3.313465 0.000000 1.000000 0.000000
IC 3.313465 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 152522.82 MHz ( 5.087614 cm-1)
@ Nuclear repulsion energy : 37.692307692308 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 30 16 16 8 30 16 16 8
Symmetry Ag ( 1)
1 N s 1 + 2
2 N s 3 + 4
3 N s 5 + 6
4 N s 7 + 8
5 N s 9 + 10
6 N pz 15 - 16
7 N pz 21 - 22
8 N pz 27 - 28
9 N pz 33 - 34
10 N dxx 35 + 36
11 N dyy 41 + 42
12 N dzz 45 + 46
13 N dxx 47 + 48
14 N dyy 53 + 54
15 N dzz 57 + 58
16 N dxx 59 + 60
17 N dyy 65 + 66
18 N dzz 69 + 70
19 N fxxz 75 - 76
20 N fyyz 85 - 86
21 N fzzz 89 - 90
22 N fxxz 95 - 96
23 N fyyz 105 - 106
24 N fzzz 109 - 110
25 N g500 111 + 112
26 N g500 117 + 118
27 N g500 121 + 122
28 N g500 131 + 132
29 N g500 135 + 136
30 N g500 139 + 140
Symmetry B3u( 2)
31 N px 11 + 12
32 N px 17 + 18
33 N px 23 + 24
34 N px 29 + 30
35 N dxz 39 - 40
36 N dxz 51 - 52
37 N dxz 63 - 64
38 N fxxx 71 + 72
39 N fxyy 77 + 78
40 N fxzz 81 + 82
41 N fxxx 91 + 92
42 N fxyy 97 + 98
43 N fxzz 101 + 102
44 N g500 115 - 116
45 N g500 125 - 126
46 N g500 129 - 130
Symmetry B2u( 3)
47 N py 13 + 14
48 N py 19 + 20
49 N py 25 + 26
50 N py 31 + 32
51 N dyz 43 - 44
52 N dyz 55 - 56
53 N dyz 67 - 68
54 N fxxy 73 + 74
55 N fyyy 83 + 84
56 N fyzz 87 + 88
57 N fxxy 93 + 94
58 N fyyy 103 + 104
59 N fyzz 107 + 108
60 N g500 119 - 120
61 N g500 133 - 134
62 N g500 137 - 138
Symmetry B1g( 4)
63 N dxy 37 + 38
64 N dxy 49 + 50
65 N dxy 61 + 62
66 N fxyz 79 - 80
67 N fxyz 99 - 100
68 N g500 113 + 114
69 N g500 123 + 124
70 N g500 127 + 128
Symmetry B1u( 5)
71 N s 1 - 2
72 N s 3 - 4
73 N s 5 - 6
74 N s 7 - 8
75 N s 9 - 10
76 N pz 15 + 16
77 N pz 21 + 22
78 N pz 27 + 28
79 N pz 33 + 34
80 N dxx 35 - 36
81 N dyy 41 - 42
82 N dzz 45 - 46
83 N dxx 47 - 48
84 N dyy 53 - 54
85 N dzz 57 - 58
86 N dxx 59 - 60
87 N dyy 65 - 66
88 N dzz 69 - 70
89 N fxxz 75 + 76
90 N fyyz 85 + 86
91 N fzzz 89 + 90
92 N fxxz 95 + 96
93 N fyyz 105 + 106
94 N fzzz 109 + 110
95 N g500 111 - 112
96 N g500 117 - 118
97 N g500 121 - 122
98 N g500 131 - 132
99 N g500 135 - 136
100 N g500 139 - 140
Symmetry B2g( 6)
101 N px 11 - 12
102 N px 17 - 18
103 N px 23 - 24
104 N px 29 - 30
105 N dxz 39 + 40
106 N dxz 51 + 52
107 N dxz 63 + 64
108 N fxxx 71 - 72
109 N fxyy 77 - 78
110 N fxzz 81 - 82
111 N fxxx 91 - 92
112 N fxyy 97 - 98
113 N fxzz 101 - 102
114 N g500 115 + 116
115 N g500 125 + 126
116 N g500 129 + 130
Symmetry B3g( 7)
117 N py 13 - 14
118 N py 19 - 20
119 N py 25 - 26
120 N py 31 - 32
121 N dyz 43 + 44
122 N dyz 55 + 56
123 N dyz 67 + 68
124 N fxxy 73 - 74
125 N fyyy 83 - 84
126 N fyzz 87 - 88
127 N fxxy 93 - 94
128 N fyyy 103 - 104
129 N fyzz 107 - 108
130 N g500 119 + 120
131 N g500 133 + 134
132 N g500 137 + 138
Symmetry Au ( 8)
133 N dxy 37 - 38
134 N dxy 49 - 50
135 N dxy 61 - 62
136 N fxyz 79 + 80
137 N fxyz 99 + 100
138 N g500 113 - 114
139 N g500 123 - 124
140 N g500 127 - 128
Symmetries of electric field: B3u(2) B2u(3) B1u(5)
Symmetries of magnetic field: B3g(7) B2g(6) B1g(4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
All dipole components are zero by symmetry
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 6230657 ( 12.8% )
HERMIT - Megabytes written: 71.348
Time used in TWOINT is 2.58 seconds
Total CPU time used in HERMIT: 2.79 seconds
Total wall time used in HERMIT: 0.71 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3 3 3 3 3
NCCEXCI for triplet: 3 3 3 3 3 3 3 3
*** Output from Huckel module :
Using EWMO model: F
Using EHT model: T
Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0
Huckel EHT eigenvalues for symmetry : 1
-15.939387 -1.439101 -0.315847
Huckel EHT eigenvalues for symmetry : 2
-0.744600
Huckel EHT eigenvalues for symmetry : 3
-0.744600
Huckel EHT eigenvalues for symmetry : 5
-15.733567 -0.770915 -0.078782
Huckel EHT eigenvalues for symmetry : 6
-0.272800
Huckel EHT eigenvalues for symmetry : 7
-0.272800
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Thu Jan 23 20:25:07 2020
Host name : nazare090.cluster
Title lines from ".mol" input file:
N2/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EHT " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 14
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 8 (point group: D2h)
@ Reference state symmetry 1 (irrep name : Ag )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
@ | Ag B3u B2u B1g B1u B2g B3g Au
--- | --- --- --- --- --- --- --- ---
@ Total number of orbitals 140 | 30 16 16 8 30 16 16 8
@ Number of basis functions 140 | 30 16 16 8 30 16 16 8
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 7 | 3 1 1 0 2 0 0 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 14 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 0.24 seconds
WALL time used in FORMSUP is 0.24 seconds
@ 1 -106.686119347 6.17D+00 -1.07D+02 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.960506
@ MULPOP N _1 -0.00; N _2 -0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -107.580490539 1.74D+00 -8.94D-01 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.914190
@ MULPOP N _1 -0.00; N _2 -0.00;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -107.657978862 2.23D-01 -7.75D-02 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.934170
@ MULPOP N _1 -0.00; N _2 -0.00;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -107.661988604 5.91D-02 -4.01D-03 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.934055
@ MULPOP N _1 -0.00; N _2 -0.00;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -107.662314224 6.20D-03 -3.26D-04 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.934263
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 6 -107.662318483 8.57D-04 -4.26D-06 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.934282
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 7 -107.662318550 8.42D-05 -6.77D-08 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.934279
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 8 -107.662318551 8.05D-06 -7.28D-10 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.934280
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 9 -107.662318551 7.56D-07 -7.25D-12 3 1 1 0 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -107.662318551074 7.56D-07
- total time used in SIRFCK : 0.00 seconds
*** SCF orbital energy analysis ***
Only the 20 lowest virtual orbital energies printed in each symmetry.
Number of electrons : 14
Orbital occupations : 3 1 1 0 2 0 0 0
Sym Hartree-Fock orbital energies
1 Ag -15.61980855 -1.65212179 -0.66205930 0.30071477 0.39038212
0.78748016 1.07637098 1.20612427 1.75772192 2.54103964
2.64893742 3.04421176 3.20279458 3.57297862 5.19738017
6.56823841 6.71286340 7.27531126 7.94631414 8.64086064
9.14413941 10.01703407 10.18552741
2 B3u -0.89150071 0.30923195 1.13995702 1.23918904 2.46572303
2.73165814 3.04366752 4.25328705 7.03347079 7.23959916
8.62575311 8.64126824 9.10094325 11.84899352 14.75219910
26.45726235
3 B2u -0.89150071 0.30923195 1.13995702 1.23918904 2.46572303
2.73165814 3.04366752 4.25328705 7.03347079 7.23959916
8.62575311 8.64126824 9.10094325 11.84899352 14.75219910
26.45726235
4 B1g 0.78748016 2.54103964 3.20279458 6.71286340 7.27531126
8.64086064 10.18552741 10.34950937
5 B1u -15.51103251 -0.61971660 0.27729389 0.61319801 1.00012975
1.17585225 1.43079633 2.15458912 2.64293936 2.85193107
3.60722818 3.93327050 4.38983027 4.58261017 6.40256878
7.65109019 7.85205723 7.89187749 8.29083083 9.85290408
10.03675778 13.35023838
6 B2g 0.32037486 0.69369777 1.41396951 2.15226694 3.16111518
3.17210084 3.75768637 5.82985739 8.37844103 8.51300785
8.90094421 10.40899418 10.92398477 14.80259294 19.07275947
29.12992251
7 B3g 0.32037486 0.69369777 1.41396951 2.15226694 3.16111518
3.17210084 3.75768637 5.82985739 8.37844103 8.51300785
8.90094421 10.40899418 10.92398477 14.80259294 19.07275947
29.12992251
8 Au 1.17585225 2.85193107 4.58261017 7.85205723 7.89187749
10.03675778 13.82747952 15.79395801
E(LUMO) : 0.27729389 au (symmetry 5)
- E(HOMO) : -0.61971660 au (symmetry 5)
------------------------------------------
gap : 0.89701049 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.605 0.333
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -107.662318551074
@ Nuclear repulsion: 37.692307692308
@ Electronic energy: -145.354626243381
@ Final gradient norm: 0.000000756473
Date and time (Linux) : Thu Jan 23 20:25:07 2020
Host name : nazare090.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 23Jan20 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (Ag )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :s 0.7063 -0.0200 0.0008 0.0886 -0.0186 -0.0000 -0.0916
2 N :s 0.0255 0.8725 0.0750 0.1549 0.0293 -0.0000 -0.6622
3 N :s 0.0062 -0.0398 -0.0029 -0.6762 0.8219 -0.0000 2.4435
4 N :s -0.0081 -0.2561 0.1545 0.2675 0.7736 0.0000 1.6551
5 N :s -0.0070 -0.2148 0.2501 2.9384 -1.1043 -0.0000 -2.2853
6 N :pz -0.0317 -0.6540 0.8734 -0.2430 -0.1636 0.0000 0.2789
7 N :pz 0.0089 0.0470 -0.0363 0.0780 0.1049 -0.0000 -0.4335
8 N :pz 0.0128 0.2845 -0.2258 -0.3132 0.2197 0.0000 3.3107
9 N :pz 0.0078 0.1511 -0.1141 0.4709 2.8337 0.0000 2.7687
10 N :dxx -0.0020 -0.0032 0.0053 -0.0305 0.0109 -0.0858 0.0474
11 N :dyy -0.0020 -0.0032 0.0053 -0.0305 0.0109 0.0858 0.0474
12 N :dzz 0.0046 0.0145 -0.0165 -0.0144 -0.0015 -0.0000 -0.0134
13 N :dxx 0.0013 -0.0030 0.0006 -0.0582 0.0321 0.3808 0.1106
14 N :dyy 0.0013 -0.0030 0.0006 -0.0582 0.0321 -0.3808 0.1106
15 N :dzz -0.0187 -0.0145 0.0294 -0.1492 0.0660 0.0000 0.0498
16 N :dxx -0.0004 -0.0009 -0.0075 -0.5165 0.4173 -0.3063 1.1335
17 N :dyy -0.0004 -0.0009 -0.0075 -0.5165 0.4173 0.3063 1.1335
18 N :dzz -0.0006 -0.0007 -0.0104 -0.7741 -0.3339 -0.0000 -1.3165
19 N :fxxz 0.0007 -0.0000 -0.0028 0.0100 0.0068 0.0025 -0.0010
20 N :fyyz 0.0007 -0.0000 -0.0028 0.0100 0.0068 -0.0025 -0.0010
21 N :fzzz 0.0001 -0.0022 0.0009 0.0135 0.0050 -0.0000 0.0106
22 N :fxxz 0.0004 -0.0078 0.0047 0.0632 0.0333 0.0017 -0.1950
23 N :fyyz 0.0004 -0.0078 0.0047 0.0632 0.0333 -0.0017 -0.1950
24 N :fzzz 0.0014 -0.0074 0.0043 0.0914 0.1262 -0.0000 0.0803
25 N :g500 -0.0003 -0.0001 0.0003 -0.0091 0.0071 -0.0364 0.0204
26 N :g500 -0.0005 -0.0001 0.0006 -0.0181 0.0142 -0.0000 0.0409
27 N :g500 0.0013 0.0022 -0.0029 -0.0096 0.0015 -0.0411 0.0119
28 N :g500 -0.0003 -0.0001 0.0003 -0.0091 0.0071 0.0364 0.0204
29 N :g500 0.0013 0.0022 -0.0029 -0.0096 0.0015 0.0411 0.0119
30 N :g500 0.0016 0.0026 -0.0041 -0.0044 -0.0086 -0.0000 -0.0208
Orbital 8 9 10 11 12 13
1 N :s 0.1816 -0.1274 0.0000 0.0934 0.3453 -0.0000
2 N :s 1.0735 -0.4586 0.0000 -0.0377 0.8293 -0.0000
3 N :s -0.9432 2.7395 -0.0000 -4.6763 -2.6286 -0.0000
4 N :s 4.6946 10.2180 -0.0000 8.2753 6.3161 0.0000
5 N :s 2.6771 -0.7360 0.0000 2.1036 2.1265 0.0000
6 N :pz 0.5237 -0.2364 -0.0000 0.4023 -0.3596 -0.0000
7 N :pz -0.7459 -6.6087 0.0000 -3.7007 0.7831 -0.0000
8 N :pz 3.6984 29.6095 -0.0000 12.2178 -3.2448 0.0000
9 N :pz 0.9895 1.6660 -0.0000 -1.5371 0.6638 0.0000
10 N :dxx -0.0541 0.0222 0.1824 -0.0725 -0.1337 -0.0702
11 N :dyy -0.0541 0.0222 -0.1824 -0.0725 -0.1337 0.0702
12 N :dzz -0.0281 0.1788 0.0000 0.0723 -0.0962 -0.0000
13 N :dxx -0.1353 -0.0551 -1.2139 -0.3311 -0.2888 0.5857
14 N :dyy -0.1353 -0.0551 1.2139 -0.3311 -0.2888 -0.5857
15 N :dzz -0.5273 -1.6465 -0.0000 -1.3855 -0.6200 -0.0000
16 N :dxx -0.7273 0.8048 0.2608 -1.0640 -0.9214 -0.1039
17 N :dyy -0.7273 0.8048 -0.2608 -1.0640 -0.9214 0.1039
18 N :dzz -2.5828 -5.1021 0.0000 -1.2122 -1.5168 -0.0000
19 N :fxxz 0.0083 -0.0729 -0.0062 -0.0633 0.0597 -0.0420
20 N :fyyz 0.0083 -0.0729 0.0062 -0.0633 0.0597 0.0420
21 N :fzzz 0.0434 0.0759 0.0000 0.0244 0.0793 -0.0000
22 N :fxxz -0.1989 -2.4980 0.1112 -1.3321 0.5069 0.4067
23 N :fyyz -0.1989 -2.4980 -0.1112 -1.3321 0.5069 -0.4067
24 N :fzzz 0.0083 -1.8409 0.0000 -1.5673 0.8275 -0.0000
25 N :g500 -0.0178 0.0038 0.0932 -0.0473 -0.0391 -0.0269
26 N :g500 -0.0357 0.0076 0.0000 -0.0946 -0.0782 -0.0000
27 N :g500 -0.0125 0.1011 0.1052 0.0309 -0.0608 -0.0481
28 N :g500 -0.0178 0.0038 -0.0932 -0.0473 -0.0391 0.0269
29 N :g500 -0.0125 0.1011 -0.1052 0.0309 -0.0608 0.0481
30 N :g500 -0.0180 0.0193 0.0000 0.0510 -0.0455 -0.0000
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :px 0.7843 -0.2307 0.2909 0.6056 -0.0000 -0.0521 -0.5795
2 N :px -0.0240 0.6057 0.7356 1.8199 0.0000 0.1782 2.1440
3 N :px -0.1555 -2.6221 -4.5358 -6.5855 0.0000 3.2055 -7.9012
4 N :px -0.1375 1.0101 0.5765 0.5214 0.0000 -0.3245 0.6724
5 N :dxz -0.0247 0.0031 -0.1429 0.0652 0.0000 0.2024 0.0446
6 N :dxz -0.0124 0.0304 0.6706 -0.5397 -0.0000 -1.9075 -0.2651
7 N :dxz -0.0208 -0.0069 -1.2785 0.8884 -0.0000 1.5066 0.5468
8 N :fxxx -0.0008 0.0178 0.0244 0.0401 0.0138 -0.0248 0.0692
9 N :fxyy -0.0008 0.0178 0.0244 0.0401 -0.0415 -0.0248 0.0692
10 N :fxzz 0.0058 0.0123 0.0254 0.0356 -0.0000 -0.0320 0.0630
11 N :fxxx 0.0022 0.2877 0.4021 0.8029 -0.1223 -0.2053 1.2396
12 N :fxyy 0.0022 0.2877 0.4021 0.8029 0.3668 -0.2053 1.2396
13 N :fxzz 0.0058 0.2888 0.6657 0.6085 -0.0000 -1.2150 0.7588
14 N :g500 -0.0020 -0.0017 -0.0564 0.0376 -0.0024 0.1157 0.0140
15 N :g500 -0.0020 -0.0017 -0.0564 0.0376 0.0072 0.1157 0.0140
16 N :g500 -0.0035 0.0019 -0.0909 0.0766 0.0000 0.2456 0.0633
Orbital 8 9 10 11
1 N :px 0.2992 -1.4051 0.0000 2.2211
2 N :px 1.4434 1.0721 -0.0000 0.6062
3 N :px 0.1925 4.9081 0.0000 -3.2508
4 N :px -0.1441 0.0497 -0.0000 -0.4469
5 N :dxz 0.0917 1.0975 0.0000 -0.0842
6 N :dxz -0.0262 -5.4259 -0.0000 -1.0457
7 N :dxz 0.9907 0.9111 0.0000 0.5612
8 N :fxxx -0.0042 -0.0265 0.0393 -0.1563
9 N :fxyy -0.0042 -0.0265 -0.1179 -0.1563
10 N :fxzz -0.0026 -0.1316 0.0000 0.1877
11 N :fxxx 0.1841 -0.5290 -0.0371 0.4592
12 N :fxyy 0.1841 -0.5290 0.1113 0.4592
13 N :fxzz -1.2113 -1.1205 -0.0000 -0.2521
14 N :g500 0.0522 0.4306 -0.1133 0.0829
15 N :g500 0.0522 0.4306 0.3399 0.0829
16 N :g500 0.1628 0.9064 0.0000 0.3088
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :py 0.7843 -0.2307 0.2909 0.6056 0.0000 -0.0521 -0.5795
2 N :py -0.0240 0.6057 0.7356 1.8199 0.0000 0.1782 2.1440
3 N :py -0.1555 -2.6221 -4.5358 -6.5855 -0.0000 3.2055 -7.9012
4 N :py -0.1375 1.0101 0.5765 0.5214 0.0000 -0.3245 0.6724
5 N :dyz -0.0247 0.0031 -0.1429 0.0652 -0.0000 0.2024 0.0446
6 N :dyz -0.0124 0.0304 0.6706 -0.5397 0.0000 -1.9075 -0.2651
7 N :dyz -0.0208 -0.0069 -1.2785 0.8884 -0.0000 1.5066 0.5468
8 N :fxxy -0.0008 0.0178 0.0244 0.0401 -0.0415 -0.0248 0.0692
9 N :fyyy -0.0008 0.0178 0.0244 0.0401 0.0138 -0.0248 0.0692
10 N :fyzz 0.0058 0.0123 0.0254 0.0356 0.0000 -0.0320 0.0630
11 N :fxxy 0.0022 0.2877 0.4021 0.8029 0.3668 -0.2053 1.2396
12 N :fyyy 0.0022 0.2877 0.4021 0.8029 -0.1223 -0.2053 1.2396
13 N :fyzz 0.0058 0.2888 0.6657 0.6085 0.0000 -1.2150 0.7588
14 N :g500 -0.0020 -0.0017 -0.0564 0.0376 0.0072 0.1157 0.0140
15 N :g500 -0.0020 -0.0017 -0.0564 0.0376 -0.0024 0.1157 0.0140
16 N :g500 -0.0035 0.0019 -0.0909 0.0766 -0.0000 0.2456 0.0633
Orbital 8 9 10 11
1 N :py 0.2992 -1.4051 0.0000 2.2211
2 N :py 1.4434 1.0721 -0.0000 0.6062
3 N :py 0.1925 4.9081 -0.0000 -3.2508
4 N :py -0.1441 0.0497 -0.0000 -0.4469
5 N :dyz 0.0917 1.0975 0.0000 -0.0842
6 N :dyz -0.0262 -5.4259 -0.0000 -1.0457
7 N :dyz 0.9907 0.9111 0.0000 0.5612
8 N :fxxy -0.0042 -0.0265 -0.1179 -0.1563
9 N :fyyy -0.0042 -0.0265 0.0393 -0.1563
10 N :fyzz -0.0026 -0.1316 0.0000 0.1877
11 N :fxxy 0.1841 -0.5290 0.1113 0.4592
12 N :fyyy 0.1841 -0.5290 -0.0371 0.4592
13 N :fyzz -1.2113 -1.1205 0.0000 -0.2521
14 N :g500 0.0522 0.4306 0.3399 0.0829
15 N :g500 0.0522 0.4306 -0.1133 0.0829
16 N :g500 0.1628 0.9064 0.0000 0.3088
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :dxy 0.1717 -0.3649 -0.1403 -0.0000 1.8703 0.6587 -1.7453
2 N :dxy -0.7616 2.4278 1.1713 0.0000 -8.1500 -3.3031 11.5496
3 N :dxy 0.6126 -0.5216 -0.2078 -0.0000 0.6219 0.2307 -0.5701
4 N :fxyz -0.0050 0.0124 -0.0841 0.0000 -0.2292 0.7348 -0.0011
5 N :fxyz -0.0034 -0.2224 0.8134 -0.0000 -0.0108 -0.5970 -0.0299
6 N :g500 0.0727 -0.1865 -0.0537 0.1791 0.7949 0.2643 -1.3159
7 N :g500 0.0727 -0.1865 -0.0537 -0.1791 0.7949 0.2643 -1.3159
8 N :g500 0.0822 -0.2103 -0.0963 -0.0000 1.0715 0.6946 -1.2314
Orbital 8
1 N :dxy -1.7342
2 N :dxy 5.4743
3 N :dxy -0.3476
4 N :fxyz -0.0564
5 N :fxyz -0.1704
6 N :g500 -0.6654
7 N :g500 -0.6654
8 N :g500 -0.0641
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :s 0.7117 -0.0036 0.0460 -0.0446 -0.0791 -0.0000 0.0894
2 N :s 0.0133 0.5477 0.3812 -0.0462 0.0001 -0.0000 0.5271
3 N :s 0.0015 0.0045 1.2244 3.8254 -4.7326 -0.0000 -5.7984
4 N :s 0.0058 -0.0652 16.7714 37.1374 -58.3493 -0.0000 -40.2023
5 N :s -0.0091 -0.1710 27.7404 -82.7735 -10.4531 0.0000 77.2034
6 N :pz -0.0166 0.3970 0.1665 0.1255 0.1196 0.0000 0.2996
7 N :pz 0.0143 -0.0126 -0.2367 4.4895 -1.1808 -0.0000 -8.4102
8 N :pz -0.0131 0.0254 -11.1335 -30.5207 40.8873 0.0000 45.7018
9 N :pz 0.0046 0.0528 -7.4294 15.1155 4.1439 -0.0000 -13.0670
10 N :dxx -0.0015 0.0017 -0.0138 -0.0081 0.0407 0.0483 0.0088
11 N :dyy -0.0015 0.0017 -0.0138 -0.0081 0.0407 -0.0483 0.0088
12 N :dzz 0.0008 0.0012 -0.0289 0.0915 0.0283 -0.0000 -0.1595
13 N :dxx -0.0000 0.0022 -0.0736 0.5718 -0.0380 -0.0762 -1.0799
14 N :dyy -0.0000 0.0022 -0.0736 0.5718 -0.0380 0.0762 -1.0799
15 N :dzz -0.0084 0.0083 0.7750 -0.1681 -1.9057 -0.0000 0.8637
16 N :dxx 0.0013 0.0144 -0.0481 4.9163 -1.8630 1.0192 -7.4163
17 N :dyy 0.0013 0.0144 -0.0481 4.9163 -1.8630 -1.0192 -7.4163
18 N :dzz 0.0022 0.0015 1.3682 6.6150 -6.2929 -0.0000 -8.5037
19 N :fxxz -0.0001 0.0009 0.0217 -0.0290 -0.0406 -0.0113 0.0642
20 N :fyyz -0.0001 0.0009 0.0217 -0.0290 -0.0406 0.0113 0.0642
21 N :fzzz -0.0002 -0.0001 -0.0102 0.0707 -0.0024 -0.0000 -0.1375
22 N :fxxz 0.0025 0.0006 0.4149 2.2217 -1.9433 -0.2652 -3.7706
23 N :fyyz 0.0025 0.0006 0.4149 2.2217 -1.9433 0.2652 -3.7706
24 N :fzzz 0.0025 -0.0000 0.3062 2.1290 -1.6270 -0.0000 -3.7023
25 N :g500 -0.0002 0.0004 -0.0027 -0.0260 0.0175 0.0181 0.0463
26 N :g500 -0.0005 0.0007 -0.0053 -0.0519 0.0350 0.0000 0.0927
27 N :g500 0.0004 -0.0001 -0.0309 0.1423 0.0174 0.0504 -0.2722
28 N :g500 -0.0002 0.0004 -0.0027 -0.0260 0.0175 -0.0181 0.0463
29 N :g500 0.0004 -0.0001 -0.0309 0.1423 0.0174 -0.0504 -0.2722
30 N :g500 0.0006 -0.0004 -0.0259 0.1223 0.0134 -0.0000 -0.2316
Orbital 8 9 10 11 12
1 N :s 0.1989 -0.0759 -0.0000 -0.1005 0.2789
2 N :s 1.2653 -0.1531 -0.0000 -0.4228 0.4683
3 N :s 5.6334 10.4431 -0.0000 9.7107 2.6201
4 N :s 84.6921 54.6989 -0.0000 -36.5503 67.8864
5 N :s 22.8068 -59.8713 0.0000 4.0446 41.6596
6 N :pz 0.1478 0.7188 0.0000 0.1480 0.6940
7 N :pz -0.2393 15.2540 -0.0000 -2.8508 -11.1561
8 N :pz -55.9071 -81.7452 0.0000 12.8665 -17.6674
9 N :pz -5.8286 8.7620 -0.0000 -0.7399 -7.9411
10 N :dxx -0.0559 -0.0544 0.0533 0.0469 -0.1051
11 N :dyy -0.0559 -0.0544 -0.0533 0.0469 -0.1051
12 N :dzz -0.1287 0.2875 0.0000 0.0566 -0.3165
13 N :dxx -0.2400 1.7991 0.0356 -0.1045 -1.7845
14 N :dyy -0.2400 1.7991 -0.0356 -0.1045 -1.7845
15 N :dzz 3.3970 -1.1362 -0.0000 1.8387 6.6380
16 N :dxx 0.7206 9.3047 1.0241 -0.2059 -3.8342
17 N :dyy 0.7206 9.3047 -1.0241 -0.2059 -3.8342
18 N :dzz 6.4243 12.2309 -0.0000 -0.6316 0.0474
19 N :fxxz 0.0846 -0.1020 -0.0499 0.0904 0.2126
20 N :fyyz 0.0846 -0.1020 0.0499 0.0904 0.2126
21 N :fzzz -0.0380 0.2451 -0.0000 -0.0243 -0.2465
22 N :fxxz 2.2195 7.1231 -0.9324 1.2293 -1.3560
23 N :fyyz 2.2195 7.1231 0.9324 1.2293 -1.3560
24 N :fzzz 1.7593 6.9167 -0.0000 -0.5840 -1.9479
25 N :g500 -0.0182 -0.0904 0.0261 0.0400 0.0257
26 N :g500 -0.0363 -0.1808 0.0000 0.0800 0.0514
27 N :g500 -0.1127 0.4575 0.1264 -0.1135 -0.4990
28 N :g500 -0.0182 -0.0904 -0.0261 0.0400 0.0257
29 N :g500 -0.1127 0.4575 -0.1264 -0.1135 -0.4990
30 N :g500 -0.0981 0.3968 0.0000 0.0046 -0.4301
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :px 0.2715 -0.5854 0.6210 -0.7094 -0.0000 0.5328 -0.5861
2 N :px 0.2817 0.5277 -0.3418 -4.2524 -0.0000 -2.6528 4.9523
3 N :px 0.3248 1.0219 17.1848 39.3248 0.0000 -0.3112 -38.2042
4 N :px 2.6486 3.2285 3.1700 0.7835 0.0000 -2.2029 0.0119
5 N :dxz -0.0000 -0.0311 0.0412 0.1626 -0.0000 0.1037 -0.0276
6 N :dxz -0.1162 -0.2884 -2.0958 -4.2124 0.0000 0.7288 2.4157
7 N :dxz -0.6711 -1.6998 -6.1556 -7.2289 -0.0000 2.7436 5.7980
8 N :fxxx 0.0061 0.0098 -0.0269 -0.1322 0.0149 -0.0560 0.1439
9 N :fxyy 0.0061 0.0098 -0.0269 -0.1322 -0.0446 -0.0560 0.1439
10 N :fxzz 0.0151 0.0324 0.1157 0.1584 -0.0000 -0.1154 0.0112
11 N :fxxx 0.0791 0.1256 -0.6946 -2.7326 -0.2422 -0.6488 3.3764
12 N :fxyy 0.0791 0.1256 -0.6946 -2.7326 0.7266 -0.6488 3.3764
13 N :fxzz 0.1590 0.3174 0.0874 -1.6249 -0.0000 -1.7116 2.0497
14 N :g500 0.0012 -0.0026 0.0563 0.1500 0.0205 0.0341 -0.0335
15 N :g500 0.0012 -0.0026 0.0563 0.1500 -0.0616 0.0341 -0.0335
16 N :g500 -0.0059 -0.0175 -0.0097 0.0514 -0.0000 0.0952 0.0254
Orbital 8 9 10
1 N :px -1.3778 -0.0000 0.4369
2 N :px -5.6614 -0.0000 5.6659
3 N :px 6.6522 0.0000 4.1567
4 N :px -1.1509 0.0000 0.5903
5 N :dxz 0.1730 -0.0000 0.8146
6 N :dxz 4.1744 0.0000 -11.9176
7 N :dxz 1.5663 -0.0000 -1.9059
8 N :fxxx -0.0795 0.0682 -0.0799
9 N :fxyy -0.0795 -0.2047 -0.0799
10 N :fxzz -0.3223 -0.0000 0.8746
11 N :fxxx -1.3788 -0.1783 0.1562
12 N :fxyy -1.3788 0.5349 0.1562
13 N :fxzz -2.5635 -0.0000 1.5548
14 N :g500 -0.0062 0.2036 1.0815
15 N :g500 -0.0062 -0.6107 1.0815
16 N :g500 0.1354 -0.0000 0.2655
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :py 0.2715 -0.5854 0.6210 -0.7094 0.0000 0.5328 -0.5861
2 N :py 0.2817 0.5277 -0.3418 -4.2524 -0.0000 -2.6528 4.9523
3 N :py 0.3248 1.0219 17.1848 39.3248 0.0000 -0.3112 -38.2042
4 N :py 2.6486 3.2285 3.1700 0.7835 -0.0000 -2.2029 0.0119
5 N :dyz -0.0000 -0.0311 0.0412 0.1626 -0.0000 0.1037 -0.0276
6 N :dyz -0.1162 -0.2884 -2.0958 -4.2124 0.0000 0.7288 2.4157
7 N :dyz -0.6711 -1.6998 -6.1556 -7.2289 -0.0000 2.7436 5.7980
8 N :fxxy 0.0061 0.0098 -0.0269 -0.1322 -0.0446 -0.0560 0.1439
9 N :fyyy 0.0061 0.0098 -0.0269 -0.1322 0.0149 -0.0560 0.1439
10 N :fyzz 0.0151 0.0324 0.1157 0.1584 -0.0000 -0.1154 0.0112
11 N :fxxy 0.0791 0.1256 -0.6946 -2.7326 0.7266 -0.6488 3.3764
12 N :fyyy 0.0791 0.1256 -0.6946 -2.7326 -0.2422 -0.6488 3.3764
13 N :fyzz 0.1590 0.3174 0.0874 -1.6249 -0.0000 -1.7116 2.0497
14 N :g500 0.0012 -0.0026 0.0563 0.1500 -0.0616 0.0341 -0.0335
15 N :g500 0.0012 -0.0026 0.0563 0.1500 0.0205 0.0341 -0.0335
16 N :g500 -0.0059 -0.0175 -0.0097 0.0514 -0.0000 0.0952 0.0254
Orbital 8 9 10
1 N :py -1.3778 0.0000 0.4369
2 N :py -5.6614 -0.0000 5.6659
3 N :py 6.6522 0.0000 4.1567
4 N :py -1.1509 0.0000 0.5903
5 N :dyz 0.1730 -0.0000 0.8146
6 N :dyz 4.1744 0.0000 -11.9176
7 N :dyz 1.5663 -0.0000 -1.9059
8 N :fxxy -0.0795 -0.2047 -0.0799
9 N :fyyy -0.0795 0.0682 -0.0799
10 N :fyzz -0.3223 -0.0000 0.8746
11 N :fxxy -1.3788 0.5349 0.1562
12 N :fyyy -1.3788 -0.1783 0.1562
13 N :fyzz -2.5635 -0.0000 1.5548
14 N :g500 -0.0062 -0.6107 1.0815
15 N :g500 -0.0062 0.2036 1.0815
16 N :g500 0.1354 -0.0000 0.2655
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :dxy 0.0966 -0.1066 0.0961 0.2911 0.0000 0.1377 0.7841
2 N :dxy -0.1524 -0.0712 1.7657 1.4998 -0.0000 2.2219 -8.7824
3 N :dxy 2.0385 -2.0483 1.1135 1.1669 -0.0000 -0.4607 -0.4533
4 N :fxyz -0.0227 0.0998 -0.1262 -0.2859 0.0000 0.2980 2.1048
5 N :fxyz -0.5305 1.8649 -2.0528 -1.8330 0.0000 0.8334 1.9288
6 N :g500 0.0361 -0.0521 0.0632 -0.0290 0.2439 -0.4112 0.6937
7 N :g500 0.0361 -0.0521 0.0632 -0.0290 -0.2439 -0.4112 0.6937
8 N :g500 0.1007 -0.2527 0.2463 0.8997 0.0000 -0.6275 -0.4166
Orbital 8
1 N :dxy -4.6434
2 N :dxy 23.2405
3 N :dxy -0.6931
4 N :fxyz 0.1352
5 N :fxyz -1.6385
6 N :g500 -2.2960
7 N :g500 -2.2960
8 N :g500 -2.0746
Total CPU time used in SIRIUS : 0.62 seconds
Total wall time used in SIRIUS : 0.35 seconds
Date and time (Linux) : Thu Jan 23 20:25:07 2020
Host name : nazare090.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 : -108.0834901693061170
Iter. 1: Coupled cluster CC2 energy : -108.0834595817027122
Iter. 2: Coupled cluster CC2 energy : -108.0848172785094334
Iter. 3: Coupled cluster CC2 energy : -108.0849203814217816
Iter. 4: Coupled cluster CC2 energy : -108.0848945395231340
Iter. 5: Coupled cluster CC2 energy : -108.0848937399106404
Iter. 6: Coupled cluster CC2 energy : -108.0848947450472934
Iter. 7: Coupled cluster CC2 energy : -108.0848947178382105
Iter. 8: Coupled cluster CC2 energy : -108.0848946918832496
Iter. 9: Coupled cluster CC2 energy : -108.0848946933788568
CC2 energy converged to within 0.10D-07 is -108.084894693379
Final 2-norm of the CC vector function: 1.70692369D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -107.6623185511
Total MP2 energy: -108.0834901693
Total CC2 energy: -108.0848946934
+--------------------------------------------+
! 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 0.6260386682 17.0353787304
2 0.6437383172 17.5170106789
3 0.7303506460 19.8738520370
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.458856025190869
@@ 1 2 -107.441156376220775
@@ 1 3 -107.354544047352974
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.0354 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4473 %
Double Excitation Contribution : 3.5527 %
||T1||/||T2|| : 5.2104
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 | | -0.205978 |
| 5 5 | 1 2 | 140 | | 0.933157 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 140 55 | 9785 | -0.053768 |
| 5 5 5 5 | 1 1 2 2 | 140 140 | 9870 | 0.053900 |
| 6 5 2 1 | 1 1 1 3 | 85 57 | 32796 | 0.039373 |
| 6 5 2 1 | 2 1 1 3 | 86 57 | 32881 | -0.050647 |
| 7 5 3 1 | 1 1 1 3 | 101 57 | 34276 | 0.039373 |
| 7 5 3 1 | 2 1 1 3 | 102 57 | 34377 | -0.050647 |
| 1 5 5 1 | 1 1 2 3 | 144 57 | 39522 | -0.041491 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.196415
Printed all double excitations greater than 0.037697
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5170 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2231 %
Double Excitation Contribution : 3.7769 %
||T1||/||T2|| : 5.0474
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 | | 0.946970 |
| 5 5 | 1 2 | 140 | | -0.198375 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.061164 |
| 5 1 5 1 | 1 1 2 3 | 140 55 | 9785 | 0.058341 |
| 1 6 5 2 | 1 2 2 1 | 144 86 | 39551 | -0.048756 |
| 1 7 5 3 | 1 2 2 1 | 144 102 | 39567 | -0.048756 |
| 1 1 5 5 | 1 1 2 2 | 144 144 | 39609 | -0.044506 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.196187
Printed all double excitations greater than 0.038869
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.8739 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6816 %
Double Excitation Contribution : 4.3184 %
||T1||/||T2|| : 4.7071
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 | | 0.939006 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.075807 |
| 5 1 5 1 | 1 2 2 3 | 140 56 | 9786 | 0.050386 |
| 1 6 5 2 | 2 2 2 1 | 145 86 | 39695 | -0.051761 |
| 1 7 5 3 | 2 2 2 1 | 145 102 | 39711 | -0.051761 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9462
Printed all single excitations greater than 0.195634
Printed all double excitations greater than 0.041562
--------------------------
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 0.5622411119 15.2993589135
2 0.6265906204 17.0503981147
3 0.7180654131 19.5395538427
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.522653581516423
@@ 1 2 -107.458304072953780
@@ 1 3 -107.366829280317020
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2994 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3384 %
Double Excitation Contribution (+/-): 0.2126 % / 0.4490 %
||T1||/||T2|| : 12.2535
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 | | -0.684597 |
| 5 5 | 1 2 | 140 | | 0.693666 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 31 28 | (-) 493 | -0.003689 |
| 1 1 1 1 | 1 1 3 2 | 55 28 | (-) 1513 | -0.003764 |
| 1 1 1 1 | 4 1 3 2 | 58 28 | (-) 1681 | 0.003364 |
| 1 1 1 1 | 5 1 3 2 | 59 28 | (+) 1739 | 0.003601 |
| 1 1 1 1 | 1 2 3 2 | 55 29 | (-) 1514 | 0.003466 |
| 1 1 1 1 | 1 4 3 2 | 55 31 | (-) 1516 | -0.005267 |
| 1 1 1 1 | 5 1 3 3 | 59 55 | (-) 1766 | -0.011893 |
| 1 1 1 1 | 6 1 3 3 | 60 55 | (-) 1825 | 0.004456 |
| 1 1 1 1 | 9 1 3 3 | 63 55 | (-) 2008 | 0.003649 |
| 2 1 2 1 | 1 1 1 2 | 82 28 | (+) 3349 | -0.003398 |
| 2 1 2 1 | 1 1 1 2 | 82 28 | (-) 3349 | -0.003827 |
| 2 1 2 1 | 3 1 1 2 | 84 28 | (-) 3514 | 0.003327 |
| 2 1 2 1 | 1 1 1 3 | 82 55 | (+) 3376 | 0.011903 |
| 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | 0.010501 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | (+) 3458 | -0.005665 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | -0.003909 |
| 2 1 2 1 | 3 1 1 3 | 84 55 | (+) 3541 | -0.007542 |
| 2 1 2 1 | 3 1 1 3 | 84 55 | (-) 3541 | -0.007832 |
| 2 1 2 1 | 6 1 1 3 | 87 55 | (+) 3796 | 0.003565 |
| 2 1 2 1 | 6 1 1 3 | 87 55 | (-) 3796 | 0.003783 |
| 2 1 2 1 | 1 2 1 3 | 82 56 | (+) 3377 | 0.003454 |
| 3 1 3 1 | 1 1 1 2 | 97 28 | (+) 4684 | -0.003398 |
| 3 1 3 1 | 1 1 1 2 | 97 28 | (-) 4684 | -0.003827 |
| 3 1 3 1 | 3 1 1 2 | 99 28 | (-) 4879 | 0.003327 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | (+) 4711 | 0.011903 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | 0.010501 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | (+) 4808 | -0.005665 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | -0.003909 |
| 3 1 3 1 | 3 1 1 3 | 99 55 | (+) 4906 | -0.007542 |
| 3 1 3 1 | 3 1 1 3 | 99 55 | (-) 4906 | -0.007832 |
| 3 1 3 1 | 6 1 1 3 | 102 55 | (+) 5206 | 0.003565 |
| 3 1 3 1 | 6 1 1 3 | 102 55 | (-) 5206 | 0.003783 |
| 3 1 3 1 | 1 2 1 3 | 97 56 | (+) 4712 | 0.003454 |
| 5 1 5 1 | 1 1 2 2 | 140 28 | (+) 9758 | 0.003492 |
| 5 1 5 1 | 1 1 2 2 | 140 28 | (-) 9758 | 0.003425 |
| 5 1 5 1 | 3 1 2 2 | 142 28 | (+) 10039 | 0.003767 |
| 5 1 5 1 | 6 1 2 2 | 145 28 | (+) 10468 | 0.003478 |
| 5 1 5 1 | 1 1 2 3 | 140 55 | (+) 9785 | -0.013611 |
| 5 1 5 1 | 1 1 2 3 | 140 55 | (-) 9785 | 0.006150 |
| 5 1 5 1 | 2 1 2 3 | 141 55 | (+) 9925 | -0.003419 |
| 5 1 5 1 | 2 1 2 3 | 141 55 | (-) 9925 | -0.007121 |
| 5 1 5 1 | 3 1 2 3 | 142 55 | (+) 10066 | -0.004480 |
| 5 1 5 1 | 3 1 2 3 | 142 55 | (-) 10066 | -0.008869 |
| 5 1 5 1 | 5 1 2 3 | 144 55 | (-) 10351 | -0.007450 |
| 5 1 5 1 | 7 1 2 3 | 146 55 | (-) 10640 | -0.005159 |
| 5 1 5 1 | 1 2 2 3 | 140 56 | (+) 9786 | -0.006590 |
| 5 1 5 1 | 1 4 2 3 | 140 58 | (+) 9788 | 0.005640 |
| 5 1 5 1 | 1 5 2 3 | 140 59 | (-) 9789 | -0.011542 |
| 5 2 5 2 | 1 1 2 1 | 140 82 | (+) 9812 | -0.010537 |
| 5 2 5 2 | 1 1 2 1 | 140 82 | (-) 9812 | 0.009081 |
| 5 2 5 2 | 1 2 2 1 | 140 83 | (+) 9813 | 0.004786 |
| 5 2 5 2 | 1 3 2 1 | 140 84 | (+) 9814 | 0.004907 |
| 5 2 5 2 | 1 3 2 1 | 140 84 | (-) 9814 | -0.005866 |
| 5 3 5 3 | 1 1 2 1 | 140 97 | (+) 9827 | -0.010537 |
| 5 3 5 3 | 1 1 2 1 | 140 97 | (-) 9827 | 0.009081 |
| 5 3 5 3 | 1 2 2 1 | 140 98 | (+) 9828 | 0.004786 |
| 5 3 5 3 | 1 3 2 1 | 140 99 | (+) 9829 | 0.004907 |
| 5 3 5 3 | 1 3 2 1 | 140 99 | (-) 9829 | -0.005866 |
| 5 5 5 5 | 2 1 2 2 | 141 140 | (-) 10010 | 0.007902 |
| 5 5 5 5 | 3 1 2 2 | 142 140 | (-) 10151 | 0.009910 |
| 5 5 5 5 | 5 1 2 2 | 144 140 | (-) 10436 | 0.006874 |
| 5 5 5 5 | 7 1 2 2 | 146 140 | (-) 10725 | 0.004754 |
| 1 2 2 1 | 3 1 1 3 | 48 31 | (-) 15187 | -0.003367 |
| 4 2 3 1 | 1 1 1 3 | 73 31 | (-) 16687 | 0.003367 |
| 6 2 5 1 | 1 1 2 3 | 97 31 | (+) 18715 | 0.004848 |
| 6 2 5 1 | 1 1 2 3 | 97 31 | (-) 18715 | 0.003732 |
| 6 2 5 1 | 2 1 2 3 | 98 31 | (-) 18812 | -0.004679 |
| 6 1 5 2 | 1 1 2 1 | 97 46 | (+) 18730 | 0.004833 |
| 6 1 5 2 | 1 1 2 1 | 97 46 | (-) 18730 | -0.005808 |
| 6 1 5 2 | 2 1 2 1 | 98 46 | (+) 18827 | -0.007278 |
| 6 1 5 2 | 2 1 2 1 | 98 46 | (-) 18827 | 0.005560 |
| 6 1 5 2 | 3 1 2 1 | 99 46 | (+) 18925 | 0.004348 |
| 6 6 5 5 | 2 1 2 2 | 98 97 | (-) 18878 | -0.003880 |
| 4 3 2 1 | 1 1 1 3 | 46 31 | (-) 21422 | 0.003367 |
| 1 3 3 1 | 3 1 1 3 | 56 31 | (-) 21927 | 0.003367 |
| 7 3 5 1 | 1 1 2 3 | 97 31 | (+) 25043 | 0.004848 |
| 7 3 5 1 | 1 1 2 3 | 97 31 | (-) 25043 | 0.003732 |
| 7 3 5 1 | 2 1 2 3 | 98 31 | (-) 25140 | -0.004679 |
| 7 1 5 3 | 1 1 2 1 | 97 54 | (+) 25066 | 0.004833 |
| 7 1 5 3 | 1 1 2 1 | 97 54 | (-) 25066 | -0.005808 |
| 7 1 5 3 | 2 1 2 1 | 98 54 | (+) 25163 | -0.007278 |
| 7 1 5 3 | 2 1 2 1 | 98 54 | (-) 25163 | 0.005560 |
| 7 1 5 3 | 3 1 2 1 | 99 54 | (+) 25261 | 0.004348 |
| 7 7 5 5 | 2 1 2 2 | 98 97 | (-) 25206 | -0.003880 |
| 5 5 1 1 | 2 1 3 3 | 58 57 | (-) 30879 | 0.004939 |
| 5 5 1 1 | 3 1 3 3 | 59 57 | (-) 30937 | 0.003463 |
| 5 5 1 1 | 5 1 3 3 | 61 57 | (-) 31056 | 0.006465 |
| 5 5 1 1 | 7 1 3 3 | 63 57 | (-) 31179 | 0.005588 |
| 6 5 2 1 | 1 1 1 2 | 85 29 | (-) 32768 | 0.003290 |
| 6 5 2 1 | 2 1 1 2 | 86 29 | (-) 32853 | -0.004831 |
| 6 5 2 1 | 1 1 1 3 | 85 57 | (+) 32796 | 0.005001 |
| 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | 0.008945 |
| 6 5 2 1 | 2 1 1 3 | 86 57 | (+) 32881 | -0.008274 |
| 6 5 2 1 | 2 1 1 3 | 86 57 | (-) 32881 | -0.012801 |
| 6 5 2 1 | 3 1 1 3 | 87 57 | (+) 32967 | 0.004715 |
| 6 5 2 1 | 3 1 1 3 | 87 57 | (-) 32967 | 0.005616 |
| 6 5 2 1 | 4 1 1 3 | 88 57 | (-) 33054 | -0.003453 |
| 7 5 3 1 | 1 1 1 2 | 101 29 | (-) 34248 | 0.003290 |
| 7 5 3 1 | 2 1 1 2 | 102 29 | (-) 34349 | -0.004831 |
| 7 5 3 1 | 1 1 1 3 | 101 57 | (+) 34276 | 0.005001 |
| 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | 0.008945 |
| 7 5 3 1 | 2 1 1 3 | 102 57 | (+) 34377 | -0.008274 |
| 7 5 3 1 | 2 1 1 3 | 102 57 | (-) 34377 | -0.012801 |
| 7 5 3 1 | 3 1 1 3 | 103 57 | (+) 34479 | 0.004715 |
| 7 5 3 1 | 3 1 1 3 | 103 57 | (-) 34479 | 0.005616 |
| 7 5 3 1 | 4 1 1 3 | 104 57 | (-) 34582 | -0.003453 |
| 1 5 5 1 | 1 1 2 3 | 144 57 | (-) 39522 | -0.005137 |
| 1 5 5 1 | 2 1 2 3 | 145 57 | (-) 39666 | 0.004012 |
| 1 5 5 1 | 4 1 2 3 | 147 57 | (-) 39957 | -0.005164 |
| 1 5 5 1 | 5 1 2 3 | 148 57 | (-) 40104 | 0.006871 |
| 1 5 5 1 | 8 1 2 3 | 151 57 | (-) 40551 | -0.003960 |
| 1 5 5 1 | 1 2 2 3 | 144 58 | (-) 39523 | 0.004600 |
| 1 5 5 1 | 1 3 2 3 | 144 59 | (-) 39524 | 0.003642 |
| 1 5 5 1 | 1 5 2 3 | 144 61 | (-) 39526 | 0.006830 |
| 1 5 5 1 | 1 7 2 3 | 144 63 | (-) 39528 | 0.005899 |
| 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | 0.008565 |
| 1 6 5 2 | 1 2 2 1 | 144 86 | (-) 39551 | -0.012368 |
| 1 6 5 2 | 1 3 2 1 | 144 87 | (-) 39552 | 0.005420 |
| 1 6 5 2 | 1 4 2 1 | 144 88 | (-) 39553 | -0.003370 |
| 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | 0.008565 |
| 1 7 5 3 | 1 2 2 1 | 144 102 | (-) 39567 | -0.012368 |
| 1 7 5 3 | 1 3 2 1 | 144 103 | (-) 39568 | 0.005420 |
| 1 7 5 3 | 1 4 2 1 | 144 104 | (-) 39569 | -0.003370 |
| 1 1 5 5 | 2 1 2 2 | 145 144 | (-) 39753 | -0.003316 |
| 1 1 5 5 | 4 1 2 2 | 147 144 | (-) 40044 | 0.005158 |
| 1 1 5 5 | 5 1 2 2 | 148 144 | (-) 40191 | -0.007081 |
| 1 1 5 5 | 8 1 2 2 | 151 144 | (-) 40638 | 0.004112 |
| 5 6 2 1 | 1 1 1 3 | 49 33 | (-) 44913 | -0.004695 |
| 5 6 2 1 | 1 2 1 3 | 49 34 | (-) 44914 | 0.005458 |
| 5 7 3 1 | 1 1 1 3 | 57 33 | (-) 51888 | -0.004695 |
| 5 7 3 1 | 1 2 1 3 | 57 34 | (-) 51889 | 0.005458 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.199337
Printed all double excitations greater than 0.003254
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0504 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5467 %
Double Excitation Contribution (+/-): 0.4232 % / 1.0301 %
||T1||/||T2|| : 8.2346
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 | | 0.686578 |
| 1 1 | 2 3 | 56 | | -0.291930 |
| 5 5 | 1 2 | 140 | | 0.645086 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 140 55 | (-) 9785 | 0.036410 |
| 1 5 5 1 | 1 1 2 3 | 144 57 | (-) 39522 | -0.024673 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.198541
Printed all double excitations greater than 0.024110
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.5396 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5837 %
Double Excitation Contribution (+/-): 0.4019 % / 1.0144 %
||T1||/||T2|| : 8.3430
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 | | 0.933614 |
| 5 5 | 1 2 | 140 | | 0.256083 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.027931 |
| 5 1 5 1 | 1 2 2 3 | 140 56 | (-) 9786 | 0.028069 |
| 1 6 5 2 | 2 2 2 1 | 145 86 | (-) 39695 | 0.025714 |
| 1 7 5 3 | 2 2 2 1 | 145 102 | (-) 39711 | 0.025714 |
| 1 1 5 5 | 2 1 2 2 | 145 144 | (-) 39753 | 0.024458 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.198579
Printed all double excitations greater than 0.023802
*******************************************************************************
--------------------------
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 0.6140931294 16.7103240853
2 0.6314381541 17.1823062150
3 0.8601691305 23.4063926949
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.470801563959412
@@ 2 2 -107.453456539318850
@@ 2 3 -107.224725562903600
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.7103 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5432 %
Double Excitation Contribution : 3.4568 %
||T1||/||T2|| : 5.2848
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 | | 0.210891 |
| 6 5 | 1 2 | 97 | | 0.939603 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 14 6 3 2 | 44 145 | 16172 | 0.040442 |
| 1 5 2 5 | 26 5 1 2 | 71 144 | 16087 | -0.050744 |
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.047333 |
| 5 5 2 1 | 6 21 1 2 | 54 49 | 32070 | -0.049473 |
| 5 5 2 1 | 22 21 1 2 | 70 49 | 32086 | -0.047611 |
| 2 5 5 1 | 13 21 2 2 | 112 49 | 32128 | -0.046327 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.196513
Printed all double excitations greater than 0.037185
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1823 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1015 %
Double Excitation Contribution : 3.8985 %
||T1||/||T2|| : 4.9650
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 | | 0.945312 |
| 6 5 | 1 2 | 97 | | -0.212930 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.077050 |
| 6 1 5 1 | 14 19 2 2 | 110 46 | 5150 | 0.044419 |
| 6 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.039960 |
| 6 1 1 5 | 12 6 3 2 | 44 149 | 43460 | -0.050100 |
| 5 1 2 5 | 11 6 1 2 | 59 149 | 43475 | 0.039738 |
| 5 1 2 5 | 12 6 1 2 | 60 149 | 43476 | -0.050219 |
| 2 1 5 5 | 3 6 2 2 | 102 149 | 43518 | -0.041804 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.196063
Printed all double excitations greater than 0.039489
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.4064 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6426 %
Double Excitation Contribution : 3.3574 %
||T1||/||T2|| : 5.3652
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 | | 0.964011 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 9 15 3 3 | 39 69 | 7655 | 0.045888 |
| 1 1 2 1 | 21 14 1 3 | 66 68 | 7570 | -0.057088 |
| 6 1 5 1 | 13 14 1 3 | 93 68 | 7597 | -0.058420 |
| 6 1 5 1 | 12 14 2 3 | 108 68 | 7612 | -0.047398 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.196614
Printed all double excitations greater than 0.036646
*******************************************************************************
--------------------------
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 0.5372308313 14.6187945598
2 0.6222267523 16.9316512236
3 0.8486549994 23.0930772501
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.547663862083098
@@ 2 2 -107.462667941041602
@@ 2 3 -107.236239693989177
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.6188 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2466 %
Double Excitation Contribution (+/-): 0.1869 % / 0.5665 %
||T1||/||T2|| : 11.4777
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 | | 0.914360 |
| 6 5 | 2 2 | 98 | | -0.350915 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 26 5 1 2 | 71 144 | (-) 16087 | 0.017827 |
| 5 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | 0.020051 |
| 5 5 2 1 | 22 21 1 2 | 70 49 | (-) 32086 | 0.021856 |
| 2 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.017795 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.199245
Printed all double excitations greater than 0.017359
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9317 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7729 %
Double Excitation Contribution (+/-): 0.3380 % / 0.8891 %
||T1||/||T2|| : 8.9718
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 | | 0.970545 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | 0.026407 |
| 6 1 5 1 | 14 19 2 2 | 110 46 | (-) 5150 | -0.023024 |
| 6 1 1 5 | 12 6 3 2 | 44 149 | (-) 43460 | 0.025159 |
| 5 1 2 5 | 12 6 1 2 | 60 149 | (-) 43476 | 0.025329 |
| 2 1 5 5 | 3 6 2 2 | 102 149 | (-) 43518 | 0.022188 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.198769
Printed all double excitations greater than 0.022155
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.0931 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8572 %
Double Excitation Contribution (+/-): 0.3573 % / 0.7855 %
||T1||/||T2|| : 9.3007
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 | | 0.924296 |
| 6 5 | 2 2 | 98 | | 0.271666 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 9 15 3 3 | 39 69 | (-) 7655 | -0.021642 |
| 1 1 2 1 | 21 14 1 3 | 66 68 | (-) 7570 | 0.023759 |
| 6 1 5 1 | 13 14 1 3 | 93 68 | (-) 7597 | 0.024074 |
| 6 1 5 1 | 12 14 2 3 | 108 68 | (-) 7612 | 0.022467 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.198854
Printed all double excitations greater than 0.021381
*******************************************************************************
--------------------------
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 0.6140931294 16.7103240853
2 0.6314381541 17.1823062150
3 0.8601691305 23.4063926949
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.470801563959370
@@ 3 2 -107.453456539318566
@@ 3 3 -107.224725562903558
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.7103 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5432 %
Double Excitation Contribution : 3.4568 %
||T1||/||T2|| : 5.2848
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 | | 0.210891 |
| 7 5 | 1 2 | 97 | | 0.939603 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 14 6 3 2 | 44 145 | 16172 | 0.040442 |
| 1 5 3 5 | 18 5 1 2 | 71 144 | 16087 | -0.050744 |
| 8 5 2 1 | 6 21 1 2 | 54 49 | 32070 | -0.047611 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.047333 |
| 5 5 3 1 | 14 21 1 2 | 70 49 | 32086 | -0.049473 |
| 3 5 5 1 | 13 21 2 2 | 112 49 | 32128 | -0.046327 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.196513
Printed all double excitations greater than 0.037185
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1823 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1015 %
Double Excitation Contribution : 3.8985 %
||T1||/||T2|| : 4.9650
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 | | 0.945312 |
| 7 5 | 1 2 | 97 | | -0.212930 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.077050 |
| 7 1 5 1 | 14 19 2 2 | 110 46 | 5150 | 0.044419 |
| 7 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.039738 |
| 7 1 1 5 | 12 6 3 2 | 44 149 | 43460 | -0.050219 |
| 5 1 3 5 | 3 6 1 2 | 59 149 | 43475 | 0.039960 |
| 5 1 3 5 | 4 6 1 2 | 60 149 | 43476 | -0.050100 |
| 3 1 5 5 | 3 6 2 2 | 102 149 | 43518 | -0.041804 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.196063
Printed all double excitations greater than 0.039489
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.4064 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6426 %
Double Excitation Contribution : 3.3574 %
||T1||/||T2|| : 5.3652
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 | | 0.964011 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 27 3 3 | 31 81 | 8991 | 0.045888 |
| 1 1 3 1 | 5 26 1 3 | 58 80 | 8906 | -0.057088 |
| 7 1 5 1 | 5 26 1 3 | 85 80 | 8933 | -0.047398 |
| 7 1 5 1 | 4 26 2 3 | 100 80 | 8948 | -0.058420 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.196614
Printed all double excitations greater than 0.036646
*******************************************************************************
--------------------------
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 0.5372308313 14.6187945598
2 0.6222267523 16.9316512236
3 0.8486549994 23.0930772501
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.547663862083070
@@ 3 2 -107.462667941041332
@@ 3 3 -107.236239693989134
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.6188 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2466 %
Double Excitation Contribution (+/-): 0.1869 % / 0.5665 %
||T1||/||T2|| : 11.4777
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 | | 0.914360 |
| 7 5 | 2 2 | 98 | | -0.350915 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 18 5 1 2 | 71 144 | (-) 16087 | 0.017827 |
| 8 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | 0.021856 |
| 5 5 3 1 | 14 21 1 2 | 70 49 | (-) 32086 | 0.020051 |
| 3 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.017795 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.199245
Printed all double excitations greater than 0.017359
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9317 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7729 %
Double Excitation Contribution (+/-): 0.3380 % / 0.8891 %
||T1||/||T2|| : 8.9718
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 | | 0.970545 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | 0.026407 |
| 7 1 5 1 | 14 19 2 2 | 110 46 | (-) 5150 | -0.023024 |
| 7 1 1 5 | 12 6 3 2 | 44 149 | (-) 43460 | 0.025329 |
| 5 1 3 5 | 4 6 1 2 | 60 149 | (-) 43476 | 0.025159 |
| 3 1 5 5 | 3 6 2 2 | 102 149 | (-) 43518 | 0.022188 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.198769
Printed all double excitations greater than 0.022155
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.0931 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8572 %
Double Excitation Contribution (+/-): 0.3573 % / 0.7855 %
||T1||/||T2|| : 9.3007
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 | | 0.924296 |
| 7 5 | 2 2 | 98 | | 0.271666 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 27 3 3 | 31 81 | (-) 8991 | -0.021642 |
| 1 1 3 1 | 5 26 1 3 | 58 80 | (-) 8906 | 0.023759 |
| 7 1 5 1 | 5 26 1 3 | 85 80 | (-) 8933 | 0.022467 |
| 7 1 5 1 | 4 26 2 3 | 100 80 | (-) 8948 | 0.024074 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.198854
Printed all double excitations greater than 0.021381
*******************************************************************************
--------------------------
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. 25
Start vector guessed from diagonal
... selected element no. 40
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 0.8700371256 23.6749145011
2 0.8745373699 23.7973723771
3 1.0125805228 27.5537176487
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.214857567798660
@@ 4 2 -107.210357323523112
@@ 4 3 -107.072314170605907
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.6749 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7213 %
Double Excitation Contribution : 3.2787 %
||T1||/||T2|| : 5.4314
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 | | 0.690824 |
| 3 2 | 1 1 | 25 | | 0.690824 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | -0.042303 |
| 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | -0.042046 |
| 2 1 3 1 | 6 5 1 3 | 45 59 | 16649 | -0.039112 |
| 4 2 1 2 | 7 14 2 1 | 15 95 | 19139 | -0.039112 |
| 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | -0.042046 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | -0.042303 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.196694
Printed all double excitations greater than 0.036214
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.7974 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7736 %
Double Excitation Contribution : 3.2264 %
||T1||/||T2|| : 5.4767
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 | | -0.691885 |
| 3 2 | 1 1 | 25 | | 0.691885 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | -0.042374 |
| 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | -0.037063 |
| 2 1 3 1 | 6 5 1 3 | 45 59 | 16649 | -0.037063 |
| 4 2 1 2 | 7 14 2 1 | 15 95 | 19139 | 0.037063 |
| 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | 0.037063 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | 0.042374 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.196747
Printed all double excitations greater than 0.035924
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.5537 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4351 %
Double Excitation Contribution : 3.5649 %
||T1||/||T2|| : 5.2011
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 | | 0.977454 |
+-----------------------------------------------------------------------------+
| 8 1 5 1 | 5 12 2 2 | 67 39 | 15271 | -0.053502 |
| 8 1 1 5 | 6 10 3 2 | 22 153 | 48196 | -0.047979 |
| 8 1 1 5 | 8 11 1 2 | 8 154 | 48254 | -0.041888 |
| 7 1 2 5 | 14 10 1 2 | 38 153 | 48212 | -0.047979 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.196403
Printed all double excitations greater than 0.037762
*******************************************************************************
--------------------------
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. 25
Start vector guessed from diagonal
... selected element no. 40
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 0.8617149831 23.4484574849
2 0.8755882592 23.8259685306
3 0.9975765436 27.1454386055
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.223179710267502
@@ 4 2 -107.209306434186232
@@ 4 3 -107.087318149823801
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.4485 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9407 %
Double Excitation Contribution (+/-): 0.3198 % / 0.7395 %
||T1||/||T2|| : 9.6645
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 | | 0.695266 |
| 3 2 | 1 1 | 25 | | 0.695266 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.020914 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | 0.020914 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.198938
Printed all double excitations greater than 0.020584
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.8260 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8551 %
Double Excitation Contribution (+/-): 0.3350 % / 0.8100 %
||T1||/||T2|| : 9.2920
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 | | -0.699367 |
| 3 2 | 1 1 | 25 | | 0.699367 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.021439 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | -0.021439 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.198852
Printed all double excitations greater than 0.021400
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.1454 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9704 %
Double Excitation Contribution (+/-): 0.2586 % / 0.7710 %
||T1||/||T2|| : 9.8042
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 | | 0.984654 |
+-----------------------------------------------------------------------------+
| 8 1 5 1 | 5 12 2 2 | 67 39 | (-) 15271 | 0.021673 |
| 8 1 1 5 | 6 10 3 2 | 22 153 | (-) 48196 | 0.023802 |
| 8 1 1 5 | 8 11 1 2 | 8 154 | (-) 48254 | 0.020644 |
| 7 1 2 5 | 14 10 1 2 | 38 153 | (-) 48212 | 0.023802 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.198968
Printed all double excitations greater than 0.020294
*******************************************************************************
--------------------------
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 0.6012802700 16.3616684437
2 0.6341923480 17.2572516455
3 0.7115689257 19.3627754290
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -107.483614423420732
@@ 5 2 -107.450702345339010
@@ 5 3 -107.373325767682033
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.3617 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4657 %
Double Excitation Contribution : 3.5343 %
||T1||/||T2|| : 5.2244
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 | | 0.884027 |
| 5 1 | 1 3 | 57 | | -0.391100 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | 0.049257 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | 14250 | -0.041002 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | 16922 | -0.041002 |
| 5 5 1 5 | 23 3 2 2 | 51 142 | 24021 | 0.053356 |
| 1 5 5 5 | 20 2 1 2 | 136 141 | 23936 | -0.088026 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.196434
Printed all double excitations greater than 0.037599
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2573 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6046 %
Double Excitation Contribution : 4.3954 %
||T1||/||T2|| : 4.6638
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 | | 0.372197 |
| 1 5 | 2 2 | 145 | | -0.328589 |
| 5 1 | 1 3 | 57 | | 0.836794 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | -0.051947 |
| 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.073759 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | 14335 | -0.047820 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | 17007 | -0.047820 |
| 1 5 5 5 | 20 2 1 2 | 136 141 | 23936 | -0.042005 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.195555
Printed all double excitations greater than 0.041930
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.3628 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0599 %
Double Excitation Contribution : 3.9401 %
||T1||/||T2|| : 4.9376
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 | | 0.919035 |
| 5 1 | 1 3 | 57 | | 0.285118 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 1 2 2 1 | 144 83 | 14084 | 0.040728 |
| 1 2 5 2 | 25 3 1 1 | 141 84 | 14251 | -0.050349 |
| 6 3 2 3 | 12 3 1 1 | 96 99 | 16756 | 0.040728 |
| 6 3 2 3 | 9 4 1 1 | 93 100 | 16923 | -0.050349 |
| 5 5 1 5 | 20 4 2 2 | 48 143 | 24188 | 0.069276 |
| 1 5 5 5 | 21 2 1 2 | 137 141 | 23937 | -0.049070 |
| 1 5 5 5 | 17 3 1 2 | 133 142 | 24103 | -0.053872 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.196020
Printed all double excitations greater than 0.039699
*******************************************************************************
--------------------------
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 0.5579613405 15.1829004104
2 0.6297662017 17.1368100762
3 0.7033405901 19.1388710267
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -107.526933352886772
@@ 5 2 -107.455128491705381
@@ 5 3 -107.381554103315239
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.1829 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3419 %
Double Excitation Contribution (+/-): 0.1798 % / 0.4783 %
||T1||/||T2|| : 12.2864
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 | | 0.844127 |
| 5 1 | 1 3 | 57 | | -0.495057 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.017296 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.017296 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.199341
Printed all double excitations greater than 0.016224
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1368 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6135 %
Double Excitation Contribution (+/-): 0.3827 % / 1.0039 %
||T1||/||T2|| : 8.4335
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 | | 0.481246 |
| 1 5 | 2 2 | 145 | | -0.398781 |
| 5 1 | 1 3 | 57 | | 0.763380 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | 0.032323 |
| 5 5 1 5 | 23 3 2 2 | 51 142 | (-) 24021 | -0.029247 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.198609
Printed all double excitations greater than 0.023550
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.1389 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6904 %
Double Excitation Contribution (+/-): 0.3584 % / 0.9512 %
||T1||/||T2|| : 8.6809
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 | | 0.901470 |
| 5 1 | 1 3 | 57 | | 0.359690 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 25 3 1 1 | 141 84 | (-) 14251 | -0.024753 |
| 6 3 2 3 | 9 4 1 1 | 93 100 | (-) 16923 | -0.024753 |
| 1 5 5 5 | 17 3 1 2 | 133 142 | (-) 24103 | 0.032079 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.198686
Printed all double excitations greater than 0.022888
*******************************************************************************
--------------------------
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 0.5923489037 16.1186336060
2 0.6217743873 16.9193417448
3 0.8893831185 24.2013457462
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -107.492545789640459
@@ 6 2 -107.463120306078110
@@ 6 3 -107.195511574922932
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1186 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3303 %
Double Excitation Contribution : 3.6697 %
||T1||/||T2|| : 5.1235
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 | | 0.672860 |
| 6 1 | 1 3 | 33 | | 0.690562 |
+-----------------------------------------------------------------------------+
| 5 6 1 5 | 11 15 3 1 | 67 95 | 16047 | -0.041455 |
| 1 6 5 5 | 17 15 1 1 | 133 95 | 16113 | -0.047329 |
| 6 1 1 1 | 9 21 3 2 | 41 48 | 24439 | -0.039607 |
| 5 5 2 5 | 10 7 1 2 | 58 146 | 35628 | -0.044555 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.196296
Printed all double excitations greater than 0.038313
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9193 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5845 %
Double Excitation Contribution : 3.4155 %
||T1||/||T2|| : 5.3178
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 | | 0.709836 |
| 6 1 | 1 3 | 33 | | -0.638068 |
| 6 1 | 2 3 | 34 | | 0.214855 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 3 12 2 1 | 31 57 | 9551 | -0.037871 |
| 5 1 1 2 | 19 23 1 1 | 19 68 | 11409 | 0.037150 |
| 6 1 2 2 | 13 12 1 1 | 97 57 | 9617 | 0.039775 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | -0.041323 |
| 1 1 5 2 | 7 22 1 1 | 123 67 | 11343 | -0.038342 |
| 5 6 1 5 | 11 15 3 1 | 67 95 | 16047 | -0.038574 |
| 5 5 2 5 | 10 7 1 2 | 58 146 | 35628 | -0.041093 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.196555
Printed all double excitations greater than 0.036962
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.2013 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1765 %
Double Excitation Contribution : 3.8235 %
||T1||/||T2|| : 5.0154
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 49 | | 0.968236 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 4 18 1 3 | 4 72 | 27138 | -0.058501 |
| 6 1 1 1 | 3 18 2 3 | 19 72 | 27153 | -0.051242 |
| 5 1 2 1 | 14 18 1 3 | 62 72 | 27196 | 0.067946 |
| 5 1 2 1 | 16 18 1 3 | 64 72 | 27198 | 0.043890 |
| 2 1 5 1 | 7 17 1 3 | 91 71 | 27111 | -0.062763 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.196139
Printed all double excitations greater than 0.039108
*******************************************************************************
--------------------------
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 0.5575321112 15.1712204886
2 0.6088840378 16.5685774918
3 0.8793762789 23.9290457897
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -107.527362582131047
@@ 6 2 -107.476010655582058
@@ 6 3 -107.205518414498982
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.1712 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1267 %
Double Excitation Contribution (+/-): 0.2321 % / 0.6413 %
||T1||/||T2|| : 10.6538
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 | | 0.274693 |
| 6 1 | 1 3 | 33 | | 0.890251 |
| 6 1 | 2 3 | 34 | | -0.336181 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 19 23 1 1 | 19 68 | (-) 11409 | -0.021475 |
| 6 1 2 2 | 13 12 1 1 | 97 57 | (-) 9617 | -0.019504 |
| 6 1 1 1 | 9 21 3 2 | 41 48 | (-) 24439 | 0.020363 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.199125
Printed all double excitations greater than 0.018690
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5686 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9586 %
Double Excitation Contribution (+/-): 0.2602 % / 0.7811 %
||T1||/||T2|| : 9.7483
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 | | 0.948057 |
| 6 1 | 1 3 | 33 | | -0.234565 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 3 12 2 1 | 31 57 | (-) 9551 | -0.024262 |
| 1 1 5 2 | 7 22 1 1 | 123 67 | (-) 11343 | -0.024324 |
| 5 5 2 5 | 10 7 1 2 | 58 146 | (-) 35628 | 0.029799 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.198956
Printed all double excitations greater than 0.020409
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.9290 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7090 %
Double Excitation Contribution (+/-): 0.4052 % / 0.8857 %
||T1||/||T2|| : 8.7442
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 49 | | 0.877330 |
| 6 1 | 2 3 | 34 | | -0.404924 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 4 18 1 3 | 4 72 | (-) 27138 | 0.026538 |
| 6 1 1 1 | 3 18 2 3 | 19 72 | (-) 27153 | 0.022993 |
| 5 1 2 1 | 14 18 1 3 | 62 72 | (-) 27196 | -0.024089 |
| 2 1 5 1 | 7 17 1 3 | 91 71 | (+) 27111 | -0.025297 |
| 2 1 5 1 | 7 17 1 3 | 91 71 | (-) 27111 | 0.028420 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.198705
Printed all double excitations greater than 0.022724
*******************************************************************************
--------------------------
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 0.5923489037 16.1186336060
2 0.6217743873 16.9193417448
3 0.8893831185 24.2013457462
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -107.492545789640317
@@ 7 2 -107.463120306077940
@@ 7 3 -107.195511574922961
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1186 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3303 %
Double Excitation Contribution : 3.6697 %
||T1||/||T2|| : 5.1235
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 | | 0.672860 |
| 7 1 | 1 3 | 33 | | 0.690562 |
+-----------------------------------------------------------------------------+
| 5 7 1 5 | 11 15 3 1 | 67 95 | 16047 | -0.041455 |
| 1 7 5 5 | 17 15 1 1 | 133 95 | 16113 | -0.047329 |
| 7 1 1 1 | 9 21 3 2 | 41 48 | 32419 | -0.039607 |
| 5 5 3 5 | 2 7 1 2 | 58 146 | 43608 | -0.044555 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.196296
Printed all double excitations greater than 0.038313
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9193 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5845 %
Double Excitation Contribution : 3.4155 %
||T1||/||T2|| : 5.3178
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 | | 0.709836 |
| 7 1 | 1 3 | 33 | | -0.638068 |
| 7 1 | 2 3 | 34 | | 0.214855 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 4 2 1 | 31 57 | 9551 | -0.038342 |
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | -0.041323 |
| 5 1 1 3 | 19 15 1 1 | 19 68 | 11409 | 0.039775 |
| 6 1 2 3 | 13 4 1 1 | 97 57 | 9617 | 0.037150 |
| 1 1 5 3 | 7 14 1 1 | 123 67 | 11343 | -0.037871 |
| 5 7 1 5 | 11 15 3 1 | 67 95 | 16047 | -0.038574 |
| 5 5 3 5 | 2 7 1 2 | 58 146 | 43608 | -0.041093 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.196555
Printed all double excitations greater than 0.036962
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.2013 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1765 %
Double Excitation Contribution : 3.8235 %
||T1||/||T2|| : 5.0154
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 57 | | 0.968236 |
+-----------------------------------------------------------------------------+
| 7 2 1 2 | 14 3 2 1 | 30 84 | 36512 | 0.067946 |
| 7 2 1 2 | 16 3 2 1 | 32 84 | 36514 | 0.043890 |
| 5 2 3 2 | 3 2 1 1 | 59 83 | 36427 | -0.062763 |
| 3 2 5 2 | 2 2 1 1 | 86 83 | 36454 | -0.051242 |
| 3 2 5 2 | 2 2 2 1 | 101 83 | 36469 | -0.058501 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.196139
Printed all double excitations greater than 0.039108
*******************************************************************************
--------------------------
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 0.5575321112 15.1712204886
2 0.6088840378 16.5685774918
3 0.8793762789 23.9290457897
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -107.527362582131019
@@ 7 2 -107.476010655581774
@@ 7 3 -107.205518414498954
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.1712 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1267 %
Double Excitation Contribution (+/-): 0.2321 % / 0.6413 %
||T1||/||T2|| : 10.6538
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 | | 0.274693 |
| 7 1 | 1 3 | 33 | | 0.890251 |
| 7 1 | 2 3 | 34 | | -0.336181 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 19 15 1 1 | 19 68 | (-) 11409 | -0.019504 |
| 6 1 2 3 | 13 4 1 1 | 97 57 | (-) 9617 | -0.021475 |
| 7 1 1 1 | 9 21 3 2 | 41 48 | (-) 32419 | 0.020363 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.199125
Printed all double excitations greater than 0.018690
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5686 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9586 %
Double Excitation Contribution (+/-): 0.2602 % / 0.7811 %
||T1||/||T2|| : 9.7483
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 | | 0.948057 |
| 7 1 | 1 3 | 33 | | -0.234565 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 4 2 1 | 31 57 | (-) 9551 | -0.024324 |
| 1 1 5 3 | 7 14 1 1 | 123 67 | (-) 11343 | -0.024262 |
| 5 5 3 5 | 2 7 1 2 | 58 146 | (-) 43608 | 0.029799 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.198956
Printed all double excitations greater than 0.020409
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.9290 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7090 %
Double Excitation Contribution (+/-): 0.4052 % / 0.8857 %
||T1||/||T2|| : 8.7442
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 57 | | 0.877330 |
| 7 1 | 2 3 | 34 | | -0.404924 |
+-----------------------------------------------------------------------------+
| 7 2 1 2 | 14 3 2 1 | 30 84 | (-) 36512 | -0.024089 |
| 5 2 3 2 | 3 2 1 1 | 59 83 | (+) 36427 | -0.025297 |
| 5 2 3 2 | 3 2 1 1 | 59 83 | (-) 36427 | 0.028420 |
| 3 2 5 2 | 2 2 1 1 | 86 83 | (-) 36454 | 0.022993 |
| 3 2 5 2 | 2 2 2 1 | 101 83 | (-) 36469 | 0.026538 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.198705
Printed all double excitations greater than 0.022724
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 49532
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 41
Start vector guessed from diagonal
... selected element no. 65
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8269996422 22.5038050056
2 0.8311885298 22.6177904341
3 0.9899736079 26.9385522021
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -107.257895051171275
@@ 8 2 -107.253706163623590
@@ 8 3 -107.094921085484003
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.5038 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5078 %
Double Excitation Contribution : 2.4922 %
||T1||/||T2|| : 6.2550
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 | | -0.650509 |
| 6 3 | 2 1 | 42 | | 0.248829 |
| 7 2 | 1 1 | 25 | | 0.650509 |
| 7 2 | 2 1 | 26 | | -0.248829 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 13 12 2 1 | 41 36 | 5991 | 0.008205 |
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | -0.006369 |
| 7 3 3 2 | 10 11 1 1 | 110 35 | 5890 | -0.006747 |
| 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | -0.007166 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | -0.008333 |
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | 0.006369 |
| 5 2 1 3 | 12 3 2 1 | 40 42 | 7010 | 0.006747 |
| 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | 0.007166 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | 0.008333 |
| 1 2 5 3 | 10 3 1 1 | 126 42 | 7096 | -0.008205 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | -0.013397 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | -0.012491 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | -0.013397 |
| 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | -0.012491 |
| 6 3 1 1 | 2 3 3 3 | 34 33 | 15582 | 0.010395 |
| 6 3 1 1 | 15 4 2 3 | 31 34 | 15693 | -0.008555 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | -0.008405 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | 0.013635 |
| 2 3 5 1 | 14 1 1 2 | 98 16 | 13708 | 0.006768 |
| 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | 0.006369 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | -0.010761 |
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | -0.010761 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | 0.011156 |
| 2 4 5 2 | 11 6 2 1 | 110 51 | 17710 | -0.007847 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | 0.011156 |
| 5 1 2 3 | 12 23 1 1 | 60 76 | 20510 | -0.007847 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | 0.006518 |
| 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | -0.006518 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | -0.013397 |
| 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | -0.012491 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | 0.013397 |
| 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | 0.012491 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | 0.010761 |
| 7 2 1 1 | 2 3 3 3 | 34 33 | 28350 | -0.010395 |
| 7 2 1 1 | 15 4 2 3 | 31 34 | 28461 | 0.008555 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.008405 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | -0.013635 |
| 3 2 5 1 | 14 1 1 2 | 98 16 | 26476 | -0.006768 |
| 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | -0.006369 |
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | -0.010761 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | -0.011156 |
| 7 1 1 2 | 2 4 1 1 | 2 49 | 30142 | 0.007847 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | -0.006518 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | 0.011156 |
| 3 1 5 2 | 10 14 1 1 | 94 59 | 31374 | -0.007847 |
| 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | -0.006518 |
| 8 1 1 1 | 5 3 1 3 | 5 57 | 41473 | 0.007392 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | -0.006369 |
| 8 1 1 1 | 7 3 1 3 | 7 57 | 41475 | -0.009785 |
| 8 1 1 1 | 2 3 2 3 | 10 57 | 41478 | -0.006747 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | -0.025688 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | 0.014443 |
| 8 1 1 1 | 3 4 1 3 | 3 58 | 41543 | 0.015554 |
| 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | 0.006665 |
| 8 1 1 1 | 6 4 1 3 | 6 58 | 41546 | -0.007287 |
| 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | -0.027635 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | -0.015580 |
| 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | -0.007166 |
| 7 1 2 1 | 10 3 1 3 | 34 57 | 41502 | 0.014218 |
| 7 1 2 1 | 11 3 1 3 | 35 57 | 41503 | 0.016648 |
| 7 1 2 1 | 12 3 1 3 | 36 57 | 41504 | -0.010879 |
| 7 1 2 1 | 14 3 1 3 | 38 57 | 41506 | 0.007038 |
| 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | 0.024223 |
| 6 1 3 1 | 5 4 1 3 | 45 58 | 41585 | 0.010124 |
| 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | 0.019465 |
| 6 1 3 1 | 9 4 1 3 | 49 58 | 41589 | 0.011502 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | -0.007571 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | -0.030399 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | 0.018041 |
| 4 1 5 1 | 4 3 1 3 | 60 57 | 41528 | 0.015842 |
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | 0.008879 |
| 8 2 1 2 | 5 13 2 1 | 13 94 | 44145 | -0.007392 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | -0.006369 |
| 8 2 1 2 | 7 13 2 1 | 15 94 | 44147 | 0.009785 |
| 8 2 1 2 | 2 13 3 1 | 18 94 | 44150 | -0.006747 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | 0.030399 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | -0.018041 |
| 8 2 1 2 | 3 14 2 1 | 11 95 | 44215 | -0.015842 |
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.008879 |
| 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | 0.027635 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | 0.015580 |
| 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | -0.007166 |
| 6 2 3 2 | 2 13 1 1 | 42 94 | 44174 | -0.014218 |
| 6 2 3 2 | 3 13 1 1 | 43 94 | 44175 | -0.016648 |
| 6 2 3 2 | 4 13 1 1 | 44 94 | 44176 | 0.010879 |
| 6 2 3 2 | 6 13 1 1 | 46 94 | 44178 | -0.007038 |
| 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | -0.024223 |
| 6 2 3 2 | 13 14 1 1 | 53 95 | 44257 | -0.010124 |
| 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | -0.019465 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | 0.025688 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | -0.014443 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | 44200 | -0.015554 |
| 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | -0.006665 |
| 4 2 5 2 | 7 13 2 1 | 71 94 | 44203 | 0.007287 |
| 4 2 5 2 | 1 14 1 1 | 57 95 | 44261 | -0.011502 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | 0.007571 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.197492
Printed all double excitations greater than 0.006315
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.6178 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2362 %
Double Excitation Contribution : 2.7638 %
||T1||/||T2|| : 5.9314
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 | | 0.656520 |
| 6 3 | 2 1 | 42 | | -0.230896 |
| 7 2 | 1 1 | 25 | | 0.656520 |
| 7 2 | 2 1 | 26 | | -0.230896 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 26 12 1 1 | 26 36 | 5976 | -0.007128 |
| 5 3 1 2 | 13 12 2 1 | 41 36 | 5991 | -0.008382 |
| 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | 0.007763 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | 0.009195 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | 0.009195 |
| 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | 0.007763 |
| 1 2 5 3 | 10 3 1 1 | 126 42 | 7096 | -0.008382 |
| 1 2 5 3 | 25 3 1 1 | 141 42 | 7111 | -0.007128 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | 0.010189 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | 0.011337 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | 0.013417 |
| 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | 0.012529 |
| 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.025951 |
| 6 3 1 1 | 2 3 3 3 | 34 33 | 15582 | -0.017092 |
| 6 3 1 1 | 15 4 2 3 | 31 34 | 15693 | -0.016441 |
| 6 3 1 1 | 16 4 2 3 | 32 34 | 15694 | 0.007570 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.015981 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | -0.016034 |
| 5 3 2 1 | 15 3 1 2 | 63 18 | 13901 | -0.009170 |
| 2 3 5 1 | 14 1 1 2 | 98 16 | 13708 | -0.006837 |
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | 0.010776 |
| 5 4 2 2 | 20 6 1 1 | 68 51 | 17668 | 0.008712 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | 0.011254 |
| 2 4 5 2 | 11 6 2 1 | 110 51 | 17710 | -0.007792 |
| 6 1 1 3 | 8 23 1 1 | 8 76 | 20458 | -0.008448 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | -0.013417 |
| 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | -0.012529 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | 0.010189 |
| 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | 0.011337 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.025951 |
| 7 2 1 1 | 2 3 3 3 | 34 33 | 28350 | -0.017092 |
| 7 2 1 1 | 15 4 2 3 | 31 34 | 28461 | -0.016441 |
| 7 2 1 1 | 16 4 2 3 | 32 34 | 28462 | 0.007570 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.015981 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | -0.016034 |
| 5 2 3 1 | 7 3 1 2 | 63 18 | 26669 | -0.009170 |
| 3 2 5 1 | 14 1 1 2 | 98 16 | 26476 | -0.006837 |
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | -0.010776 |
| 7 1 1 2 | 12 14 3 1 | 44 59 | 31324 | 0.008712 |
| 3 1 5 2 | 7 3 1 1 | 91 48 | 30117 | -0.008448 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | -0.011254 |
| 3 1 5 2 | 10 14 1 1 | 94 59 | 31374 | 0.007792 |
| 8 1 1 1 | 5 3 1 3 | 5 57 | 41473 | 0.007562 |
| 8 1 1 1 | 7 3 1 3 | 7 57 | 41475 | -0.010007 |
| 8 1 1 1 | 2 3 2 3 | 10 57 | 41478 | -0.006777 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | -0.027237 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | 0.016183 |
| 8 1 1 1 | 3 4 1 3 | 3 58 | 41543 | 0.015667 |
| 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | 0.007268 |
| 8 1 1 1 | 6 4 1 3 | 6 58 | 41546 | -0.007529 |
| 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | -0.028565 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | -0.015939 |
| 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | -0.007224 |
| 7 1 2 1 | 10 3 1 3 | 34 57 | 41502 | 0.014467 |
| 7 1 2 1 | 11 3 1 3 | 35 57 | 41503 | 0.017131 |
| 7 1 2 1 | 12 3 1 3 | 36 57 | 41504 | -0.011112 |
| 7 1 2 1 | 14 3 1 3 | 38 57 | 41506 | 0.007142 |
| 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | 0.025026 |
| 6 1 3 1 | 5 4 1 3 | 45 58 | 41585 | 0.010462 |
| 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | 0.020010 |
| 6 1 3 1 | 9 4 1 3 | 49 58 | 41589 | 0.011762 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | -0.007866 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | -0.031139 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | 0.018371 |
| 4 1 5 1 | 4 3 1 3 | 60 57 | 41528 | 0.016234 |
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | 0.008977 |
| 8 2 1 2 | 5 13 2 1 | 13 94 | 44145 | 0.007562 |
| 8 2 1 2 | 7 13 2 1 | 15 94 | 44147 | -0.010007 |
| 8 2 1 2 | 2 13 3 1 | 18 94 | 44150 | 0.006777 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | -0.031139 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | 0.018371 |
| 8 2 1 2 | 3 14 2 1 | 11 95 | 44215 | 0.016234 |
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | 0.008977 |
| 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | -0.028565 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | -0.015939 |
| 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | 0.007224 |
| 6 2 3 2 | 2 13 1 1 | 42 94 | 44174 | 0.014467 |
| 6 2 3 2 | 3 13 1 1 | 43 94 | 44175 | 0.017131 |
| 6 2 3 2 | 4 13 1 1 | 44 94 | 44176 | -0.011112 |
| 6 2 3 2 | 6 13 1 1 | 46 94 | 44178 | 0.007142 |
| 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | 0.025026 |
| 6 2 3 2 | 13 14 1 1 | 53 95 | 44257 | 0.010462 |
| 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | 0.020010 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | -0.027237 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | 0.016183 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | 44200 | 0.015667 |
| 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | 0.007268 |
| 4 2 5 2 | 7 13 2 1 | 71 94 | 44203 | -0.007529 |
| 4 2 5 2 | 1 14 1 1 | 57 95 | 44261 | 0.011762 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | -0.007866 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.197217
Printed all double excitations greater than 0.006650
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.9386 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8993 %
Double Excitation Contribution : 3.1007 %
||T1||/||T2|| : 5.5902
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 | | 0.981390 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 17 12 1 1 | 17 36 | 5967 | -0.047196 |
| 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | 0.035923 |
| 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | 0.035923 |
| 1 2 5 3 | 1 3 1 1 | 117 42 | 7087 | -0.047196 |
| 1 8 5 5 | 24 5 2 1 | 167 59 | 10027 | -0.045229 |
| 8 5 1 5 | 7 11 2 2 | 15 150 | 48179 | -0.042784 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.196875
Printed all double excitations greater than 0.035218
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 98992
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 41
Start vector guessed from diagonal
... selected element no. 65
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7999371988 21.7673984597
2 0.8274778095 22.5168166000
3 0.9794006180 26.6508465115
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -107.284957494602693
@@ 8 2 -107.257416883861751
@@ 8 3 -107.105494075392869
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.7674 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2722 %
Double Excitation Contribution (+/-): 0.2105 % / 0.5172 %
||T1||/||T2|| : 11.6794
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 | | 0.635372 |
| 6 3 | 2 1 | 42 | | -0.283599 |
| 7 2 | 1 1 | 25 | | 0.635372 |
| 7 2 | 2 1 | 26 | | -0.283599 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 13 12 2 1 | 41 36 | (-) 5991 | -0.003502 |
| 7 3 3 2 | 9 11 1 1 | 109 35 | (+) 5889 | -0.003436 |
| 5 2 1 3 | 11 3 2 1 | 39 42 | (+) 7009 | -0.003436 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.009565 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | -0.008356 |
| 5 2 1 3 | 4 3 3 1 | 60 42 | (+) 7030 | 0.003926 |
| 1 2 5 3 | 10 3 1 1 | 126 42 | (-) 7096 | -0.003502 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.006159 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | -0.006019 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | -0.004834 |
| 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | -0.005378 |
| 6 3 1 1 | 2 3 3 3 | 34 33 | (-) 15582 | 0.004747 |
| 6 3 1 1 | 15 4 2 3 | 31 34 | (-) 15693 | -0.003620 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.004043 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.006483 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.004376 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | -0.008722 |
| 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | -0.008020 |
| 2 4 5 2 | 6 8 2 1 | 105 53 | (+) 17933 | -0.004418 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.004844 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | 0.004834 |
| 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | 0.005378 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.006159 |
| 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.006019 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.004376 |
| 7 2 1 1 | 2 3 3 3 | 34 33 | (-) 28350 | 0.004747 |
| 7 2 1 1 | 15 4 2 3 | 31 34 | (-) 28461 | -0.003620 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.004043 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.006483 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.004844 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | -0.008722 |
| 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | -0.008020 |
| 3 1 5 2 | 5 16 1 1 | 89 61 | (+) 31597 | -0.004418 |
| 8 1 1 1 | 5 3 1 3 | 5 57 | (+) 41473 | 0.004035 |
| 8 1 1 1 | 5 3 1 3 | 5 57 | (-) 41473 | -0.003492 |
| 8 1 1 1 | 7 3 1 3 | 7 57 | (+) 41475 | -0.005594 |
| 8 1 1 1 | 7 3 1 3 | 7 57 | (-) 41475 | 0.004633 |
| 8 1 1 1 | 3 3 2 3 | 11 57 | (+) 41479 | -0.003422 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.011983 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | -0.006832 |
| 8 1 1 1 | 3 4 1 3 | 3 58 | (-) 41543 | -0.007315 |
| 8 1 1 1 | 6 4 1 3 | 6 58 | (-) 41546 | 0.003459 |
| 7 1 2 1 | 7 3 1 3 | 31 57 | (+) 41499 | -0.010955 |
| 7 1 2 1 | 7 3 1 3 | 31 57 | (-) 41499 | 0.012691 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | (+) 41500 | -0.005461 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | 0.007313 |
| 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | 0.003464 |
| 7 1 2 1 | 10 3 1 3 | 34 57 | (+) 41502 | 0.005248 |
| 7 1 2 1 | 10 3 1 3 | 34 57 | (-) 41502 | -0.006783 |
| 7 1 2 1 | 11 3 1 3 | 35 57 | (+) 41503 | 0.007080 |
| 7 1 2 1 | 11 3 1 3 | 35 57 | (-) 41503 | -0.007757 |
| 7 1 2 1 | 12 3 1 3 | 36 57 | (-) 41504 | 0.005144 |
| 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | -0.011160 |
| 6 1 3 1 | 5 4 1 3 | 45 58 | (-) 41585 | -0.004605 |
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | -0.009131 |
| 6 1 3 1 | 9 4 1 3 | 49 58 | (-) 41589 | -0.005485 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.013910 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | -0.007892 |
| 4 1 5 1 | 4 3 1 3 | 60 57 | (-) 41528 | -0.007618 |
| 4 1 5 1 | 6 3 1 3 | 62 57 | (-) 41530 | -0.004016 |
| 8 2 1 2 | 5 13 2 1 | 13 94 | (+) 44145 | 0.004035 |
| 8 2 1 2 | 5 13 2 1 | 13 94 | (-) 44145 | -0.003492 |
| 8 2 1 2 | 7 13 2 1 | 15 94 | (+) 44147 | -0.005594 |
| 8 2 1 2 | 7 13 2 1 | 15 94 | (-) 44147 | 0.004633 |
| 8 2 1 2 | 3 13 3 1 | 19 94 | (+) 44151 | -0.003422 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.013910 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | -0.007892 |
| 8 2 1 2 | 3 14 2 1 | 11 95 | (-) 44215 | -0.007618 |
| 8 2 1 2 | 5 14 2 1 | 13 95 | (-) 44217 | -0.004016 |
| 7 2 2 2 | 15 13 1 1 | 39 94 | (+) 44171 | -0.010955 |
| 7 2 2 2 | 15 13 1 1 | 39 94 | (-) 44171 | 0.012691 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | (+) 44172 | -0.005461 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | 0.007313 |
| 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | -0.003464 |
| 6 2 3 2 | 2 13 1 1 | 42 94 | (+) 44174 | 0.005248 |
| 6 2 3 2 | 2 13 1 1 | 42 94 | (-) 44174 | -0.006783 |
| 6 2 3 2 | 3 13 1 1 | 43 94 | (+) 44175 | 0.007080 |
| 6 2 3 2 | 3 13 1 1 | 43 94 | (-) 44175 | -0.007757 |
| 6 2 3 2 | 4 13 1 1 | 44 94 | (-) 44176 | 0.005144 |
| 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | -0.011160 |
| 6 2 3 2 | 13 14 1 1 | 53 95 | (-) 44257 | -0.004605 |
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | -0.009131 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.009565 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.011983 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | -0.006832 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | 0.008356 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | (-) 44200 | -0.007315 |
| 4 2 5 2 | 7 13 2 1 | 71 94 | (+) 44203 | -0.003926 |
| 4 2 5 2 | 7 13 2 1 | 71 94 | (-) 44203 | 0.003459 |
| 4 2 5 2 | 1 14 1 1 | 57 95 | (-) 44261 | -0.005485 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.199271
Printed all double excitations greater than 0.003412
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.5168 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0818 %
Double Excitation Contribution (+/-): 0.2561 % / 0.6621 %
||T1||/||T2|| : 10.3878
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 | | 0.655699 |
| 6 3 | 2 1 | 42 | | -0.250866 |
| 7 2 | 1 1 | 25 | | -0.655699 |
| 7 2 | 2 1 | 26 | | 0.250866 |
+-----------------------------------------------------------------------------+
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | -0.010166 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.009359 |
| 5 2 1 3 | 4 3 3 1 | 60 42 | (+) 7030 | -0.004347 |
| 1 2 5 3 | 10 3 1 1 | 126 42 | (+) 7096 | 0.003870 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.005151 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | -0.005672 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | -0.005151 |
| 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | -0.005672 |
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | -0.012913 |
| 6 3 1 1 | 2 3 3 3 | 34 33 | (-) 15582 | 0.008628 |
| 6 3 1 1 | 15 4 2 3 | 31 34 | (-) 15693 | 0.008296 |
| 6 3 1 1 | 16 4 2 3 | 32 34 | (-) 15694 | -0.004038 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | (+) 13789 | 0.008473 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.008043 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | (+) 13790 | -0.006080 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.008108 |
| 5 3 2 1 | 15 3 1 2 | 63 18 | (+) 13901 | -0.006080 |
| 5 3 2 1 | 15 3 1 2 | 63 18 | (-) 13901 | 0.004778 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | 0.009296 |
| 5 4 2 2 | 20 6 1 1 | 68 51 | (-) 17668 | 0.004387 |
| 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | 0.008473 |
| 2 4 5 2 | 6 8 2 1 | 105 53 | (+) 17933 | 0.004555 |
| 6 1 1 3 | 8 23 1 1 | 8 76 | (-) 20458 | 0.004387 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | -0.005151 |
| 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | -0.005672 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | 0.005151 |
| 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | 0.005672 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | 0.012913 |
| 7 2 1 1 | 2 3 3 3 | 34 33 | (-) 28350 | -0.008628 |
| 7 2 1 1 | 15 4 2 3 | 31 34 | (-) 28461 | -0.008296 |
| 7 2 1 1 | 16 4 2 3 | 32 34 | (-) 28462 | 0.004038 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | 0.008043 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | -0.008108 |
| 5 2 3 1 | 7 3 1 2 | 63 18 | (-) 26669 | -0.004778 |
| 7 1 1 2 | 12 14 3 1 | 44 59 | (-) 31324 | -0.004387 |
| 3 1 5 2 | 7 3 1 1 | 91 48 | (-) 30117 | -0.004387 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | -0.009296 |
| 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | -0.008473 |
| 3 1 5 2 | 5 16 1 1 | 89 61 | (+) 31597 | -0.004555 |
| 8 1 1 1 | 5 3 1 3 | 5 57 | (+) 41473 | -0.004324 |
| 8 1 1 1 | 7 3 1 3 | 7 57 | (+) 41475 | 0.005963 |
| 8 1 1 1 | 7 3 1 3 | 7 57 | (-) 41475 | -0.004931 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | -0.013352 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | 0.007997 |
| 8 1 1 1 | 3 4 1 3 | 3 58 | (-) 41543 | 0.007690 |
| 7 1 2 1 | 7 3 1 3 | 31 57 | (+) 41499 | 0.011885 |
| 7 1 2 1 | 7 3 1 3 | 31 57 | (-) 41499 | -0.013931 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | (+) 41500 | 0.005789 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | -0.007854 |
| 7 1 2 1 | 10 3 1 3 | 34 57 | (+) 41502 | -0.005488 |
| 7 1 2 1 | 10 3 1 3 | 34 57 | (-) 41502 | 0.007167 |
| 7 1 2 1 | 11 3 1 3 | 35 57 | (+) 41503 | -0.007621 |
| 7 1 2 1 | 11 3 1 3 | 35 57 | (-) 41503 | 0.008390 |
| 7 1 2 1 | 12 3 1 3 | 36 57 | (-) 41504 | -0.005483 |
| 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | 0.012212 |
| 6 1 3 1 | 5 4 1 3 | 45 58 | (-) 41585 | 0.005103 |
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | 0.009811 |
| 6 1 3 1 | 9 4 1 3 | 49 58 | (-) 41589 | 0.005797 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | -0.014920 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | 0.008376 |
| 4 1 5 1 | 4 3 1 3 | 60 57 | (-) 41528 | 0.008133 |
| 4 1 5 1 | 6 3 1 3 | 62 57 | (-) 41530 | 0.004208 |
| 8 2 1 2 | 5 13 2 1 | 13 94 | (+) 44145 | 0.004324 |
| 8 2 1 2 | 7 13 2 1 | 15 94 | (+) 44147 | -0.005963 |
| 8 2 1 2 | 7 13 2 1 | 15 94 | (-) 44147 | 0.004931 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.014920 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | -0.008376 |
| 8 2 1 2 | 3 14 2 1 | 11 95 | (-) 44215 | -0.008133 |
| 8 2 1 2 | 5 14 2 1 | 13 95 | (-) 44217 | -0.004208 |
| 7 2 2 2 | 15 13 1 1 | 39 94 | (+) 44171 | -0.011885 |
| 7 2 2 2 | 15 13 1 1 | 39 94 | (-) 44171 | 0.013931 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | (+) 44172 | -0.005789 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | 0.007854 |
| 6 2 3 2 | 2 13 1 1 | 42 94 | (+) 44174 | 0.005488 |
| 6 2 3 2 | 2 13 1 1 | 42 94 | (-) 44174 | -0.007167 |
| 6 2 3 2 | 3 13 1 1 | 43 94 | (+) 44175 | 0.007621 |
| 6 2 3 2 | 3 13 1 1 | 43 94 | (-) 44175 | -0.008390 |
| 6 2 3 2 | 4 13 1 1 | 44 94 | (-) 44176 | 0.005483 |
| 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | -0.012212 |
| 6 2 3 2 | 13 14 1 1 | 53 95 | (-) 44257 | -0.005103 |
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | -0.009811 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.010166 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.013352 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | -0.007997 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | 0.009359 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | (-) 44200 | -0.007690 |
| 4 2 5 2 | 7 13 2 1 | 71 94 | (+) 44203 | -0.004347 |
| 4 2 5 2 | 1 14 1 1 | 57 95 | (-) 44261 | -0.005797 |
| 8 3 1 3 | 2 1 3 1 | 18 97 | (+) 44366 | 0.003870 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9957
Printed all single excitations greater than 0.199080
Printed all double excitations greater than 0.003833
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.6508 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1232 %
Double Excitation Contribution (+/-): 0.2021 % / 0.6747 %
||T1||/||T2|| : 10.6327
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 | | 0.982509 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 17 12 1 1 | 17 36 | (-) 5967 | -0.023202 |
| 1 2 5 3 | 1 3 1 1 | 117 42 | (-) 7087 | -0.023202 |
| 8 5 1 5 | 7 11 2 2 | 15 150 | (-) 48179 | 0.021005 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.199121
Printed all double excitations greater than 0.018727
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 : -108.0848946933788568
Iter. 1: Coupled cluster CCSD energy : -108.0910185823716887
Iter. 2: Coupled cluster CCSD energy : -108.0952895317785760
Iter. 3: Coupled cluster CCSD energy : -108.0952314305274626
Iter. 4: Coupled cluster CCSD energy : -108.0952193143297535
Iter. 5: Coupled cluster CCSD energy : -108.0952296808966935
Iter. 6: Coupled cluster CCSD energy : -108.0952305038688763
Iter. 7: Coupled cluster CCSD energy : -108.0952304847774741
Iter. 8: Coupled cluster CCSD energy : -108.0952304754242022
CCSD energy converged to within 0.10D-07 is -108.095230475424
Final 2-norm of the CC vector function: 1.91308572D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -107.6623185511
Total RSTAR energy: -108.0848946934
Total CCSD energy: -108.0952304754
+--------------------------------------------+
! 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 0.6277826992 17.0828362290
2 0.6450392122 17.5524098345
3 0.7334801274 19.9590095568
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.467447776200132
@@ 1 2 -107.450191263193602
@@ 1 3 -107.361750348032430
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.0828 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9152 %
Double Excitation Contribution : 4.0848 %
||T1||/||T2|| : 4.8457
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 | | -0.213116 |
| 5 5 | 1 2 | 140 | | 0.943304 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 140 55 | 9785 | -0.065934 |
| 5 5 5 5 | 1 1 2 2 | 140 140 | 9870 | 0.057534 |
| 6 5 2 1 | 2 1 1 3 | 86 57 | 32881 | -0.051343 |
| 7 5 3 1 | 2 1 1 3 | 102 57 | 34377 | -0.051343 |
| 1 5 5 1 | 1 1 2 3 | 144 57 | 39522 | -0.043723 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.195873
Printed all double excitations greater than 0.040422
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5524 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6100 %
Double Excitation Contribution : 4.3900 %
||T1||/||T2|| : 4.6668
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 | | 0.955192 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.063639 |
| 5 1 5 1 | 1 1 2 3 | 140 55 | 9785 | 0.058091 |
| 1 6 5 2 | 1 2 2 1 | 144 86 | 39551 | -0.053858 |
| 1 7 5 3 | 1 2 2 1 | 144 102 | 39567 | -0.053858 |
| 1 1 5 5 | 1 1 2 2 | 144 144 | 39609 | -0.044700 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9631
Printed all single excitations greater than 0.195561
Printed all double excitations greater than 0.041905
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.9590 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2743 %
Double Excitation Contribution : 4.7257 %
||T1||/||T2|| : 4.4901
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 | | 0.928609 |
| 5 5 | 1 2 | 140 | | 0.201470 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.079183 |
| 1 1 1 1 | 5 2 3 3 | 59 56 | 1767 | 0.045559 |
| 5 1 5 1 | 1 2 2 3 | 140 56 | 9786 | 0.050383 |
| 1 6 5 2 | 2 2 2 1 | 145 86 | 39695 | -0.054709 |
| 1 7 5 3 | 2 2 2 1 | 145 102 | 39711 | -0.054709 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9590
Printed all single excitations greater than 0.195217
Printed all double excitations greater than 0.043477
--------------------------
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 0.5610181477 15.2660803656
2 0.6296707931 17.1342138763
3 0.7209586045 19.6182815853
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.534212327731666
@@ 1 2 -107.465559682345628
@@ 1 3 -107.374271870969253
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2661 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2171 %
Double Excitation Contribution (+/-): 0.2205 % / 0.5624 %
||T1||/||T2|| : 11.2578
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 | | -0.686869 |
| 5 5 | 1 2 | 140 | | 0.689573 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 140 55 | (+) 9785 | -0.020059 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.199216
Printed all double excitations greater than 0.017696
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1342 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5128 %
Double Excitation Contribution (+/-): 0.3417 % / 1.1455 %
||T1||/||T2|| : 8.1389
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 | | 0.679890 |
| 1 1 | 2 3 | 56 | | -0.323211 |
| 5 5 | 1 2 | 140 | | 0.636369 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 140 55 | (-) 9785 | 0.038511 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.198507
Printed all double excitations greater than 0.024390
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.6183 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5450 %
Double Excitation Contribution (+/-): 0.3226 % / 1.1324 %
||T1||/||T2|| : 8.2298
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 | | 0.920671 |
| 5 5 | 1 2 | 140 | | 0.283197 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.027764 |
| 5 1 5 1 | 1 2 2 3 | 140 56 | (-) 9786 | 0.031682 |
| 1 6 5 2 | 2 2 2 1 | 145 86 | (-) 39695 | 0.027274 |
| 1 7 5 3 | 2 2 2 1 | 145 102 | (-) 39711 | 0.027274 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.198540
Printed all double excitations greater than 0.024125
*******************************************************************************
--------------------------
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 0.6119426569 16.6518067509
2 0.6323425505 17.2069160948
3 0.8588422909 23.3702875526
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.483287818540546
@@ 2 2 -107.462887924892243
@@ 2 3 -107.236388184554272
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6518 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5356 %
Double Excitation Contribution : 4.4644 %
||T1||/||T2|| : 4.6259
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.243549 |
| 6 5 | 1 2 | 97 | | 0.925526 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 14 6 3 2 | 44 145 | 16172 | 0.043361 |
| 1 5 2 5 | 26 5 1 2 | 71 144 | 16087 | -0.058129 |
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.056281 |
| 5 5 2 1 | 6 21 1 2 | 54 49 | 32070 | -0.055937 |
| 5 5 2 1 | 22 21 1 2 | 70 49 | 32086 | -0.050598 |
| 2 5 5 1 | 13 21 2 2 | 112 49 | 32128 | -0.046454 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.195485
Printed all double excitations greater than 0.042258
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2069 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6024 %
Double Excitation Contribution : 4.3976 %
||T1||/||T2|| : 4.6626
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 | | 0.934703 |
| 6 5 | 1 2 | 97 | | -0.240718 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.080629 |
| 6 1 5 1 | 14 19 2 2 | 110 46 | 5150 | 0.047925 |
| 6 1 1 5 | 12 6 3 2 | 44 149 | 43460 | -0.054003 |
| 5 1 2 5 | 12 6 1 2 | 60 149 | 43476 | -0.053974 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.195553
Printed all double excitations greater than 0.041941
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.3703 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0118 %
Double Excitation Contribution : 3.9882 %
||T1||/||T2|| : 4.9065
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 | | 0.960547 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 9 15 3 3 | 39 69 | 7655 | 0.048472 |
| 1 1 2 1 | 21 14 1 3 | 66 68 | 7570 | -0.060350 |
| 6 1 5 1 | 13 14 1 3 | 93 68 | 7597 | -0.053084 |
| 6 1 5 1 | 12 14 2 3 | 108 68 | 7612 | -0.041009 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.195971
Printed all double excitations greater than 0.039941
*******************************************************************************
--------------------------
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 0.5355673313 14.5735284229
2 0.6218469992 16.9213176151
3 0.8473671535 23.0580331815
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.559663144101378
@@ 2 2 -107.473383476221514
@@ 2 3 -107.247863321896531
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.5735 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0852 %
Double Excitation Contribution (+/-): 0.1633 % / 0.7515 %
||T1||/||T2|| : 10.4075
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 | | 0.910400 |
| 6 5 | 2 2 | 98 | | -0.353103 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 26 5 1 2 | 71 144 | (-) 16087 | 0.019724 |
| 5 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | 0.021343 |
| 5 5 2 1 | 22 21 1 2 | 70 49 | (-) 32086 | 0.024696 |
| 2 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.020557 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.199083
Printed all double excitations greater than 0.019129
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9213 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6554 %
Double Excitation Contribution (+/-): 0.2964 % / 1.0482 %
||T1||/||T2|| : 8.5656
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 | | 0.967618 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | 0.028504 |
| 6 1 5 1 | 14 19 2 2 | 110 46 | (-) 5150 | -0.026427 |
| 6 1 1 5 | 12 6 3 2 | 44 149 | (-) 43460 | 0.027320 |
| 5 1 2 5 | 12 6 1 2 | 60 149 | (-) 43476 | 0.027493 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.198651
Printed all double excitations greater than 0.023192
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.0580 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7514 %
Double Excitation Contribution (+/-): 0.3124 % / 0.9362 %
||T1||/||T2|| : 8.8933
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 | | 0.929074 |
| 6 5 | 2 2 | 98 | | 0.254110 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 9 15 3 3 | 39 69 | (-) 7655 | -0.023968 |
| 1 1 2 1 | 21 14 1 3 | 66 68 | (-) 7570 | 0.023918 |
| 1 5 2 5 | 26 5 1 2 | 71 144 | (-) 16087 | 0.027902 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.198748
Printed all double excitations greater than 0.022348
*******************************************************************************
--------------------------
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 0.6119426569 16.6518067509
2 0.6323425505 17.2069160948
3 0.8588422909 23.3702875526
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.483287818540575
@@ 3 2 -107.462887924892570
@@ 3 3 -107.236388184554173
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6518 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5356 %
Double Excitation Contribution : 4.4644 %
||T1||/||T2|| : 4.6259
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.243549 |
| 7 5 | 1 2 | 97 | | 0.925526 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 14 6 3 2 | 44 145 | 16172 | 0.043361 |
| 1 5 3 5 | 18 5 1 2 | 71 144 | 16087 | -0.058129 |
| 8 5 2 1 | 6 21 1 2 | 54 49 | 32070 | -0.050598 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.056281 |
| 5 5 3 1 | 14 21 1 2 | 70 49 | 32086 | -0.055937 |
| 3 5 5 1 | 13 21 2 2 | 112 49 | 32128 | -0.046454 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.195485
Printed all double excitations greater than 0.042258
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2069 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6024 %
Double Excitation Contribution : 4.3976 %
||T1||/||T2|| : 4.6626
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 | | 0.934703 |
| 7 5 | 1 2 | 97 | | -0.240718 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.080629 |
| 7 1 5 1 | 14 19 2 2 | 110 46 | 5150 | 0.047925 |
| 7 1 1 5 | 12 6 3 2 | 44 149 | 43460 | -0.053974 |
| 5 1 3 5 | 4 6 1 2 | 60 149 | 43476 | -0.054003 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.195553
Printed all double excitations greater than 0.041941
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.3703 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0118 %
Double Excitation Contribution : 3.9882 %
||T1||/||T2|| : 4.9065
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 | | 0.960547 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 27 3 3 | 31 81 | 8991 | 0.048472 |
| 1 1 3 1 | 5 26 1 3 | 58 80 | 8906 | -0.060350 |
| 7 1 5 1 | 5 26 1 3 | 85 80 | 8933 | -0.041009 |
| 7 1 5 1 | 4 26 2 3 | 100 80 | 8948 | -0.053084 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.195971
Printed all double excitations greater than 0.039941
*******************************************************************************
--------------------------
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 0.5355673313 14.5735284229
2 0.6218469992 16.9213176151
3 0.8473671535 23.0580331815
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.559663144101407
@@ 3 2 -107.473383476221827
@@ 3 3 -107.247863321896446
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.5735 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0852 %
Double Excitation Contribution (+/-): 0.1633 % / 0.7515 %
||T1||/||T2|| : 10.4075
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 | | 0.910400 |
| 7 5 | 2 2 | 98 | | -0.353103 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 18 5 1 2 | 71 144 | (-) 16087 | 0.019724 |
| 8 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | 0.024696 |
| 5 5 3 1 | 14 21 1 2 | 70 49 | (-) 32086 | 0.021343 |
| 3 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.020557 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.199083
Printed all double excitations greater than 0.019129
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9213 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6554 %
Double Excitation Contribution (+/-): 0.2964 % / 1.0482 %
||T1||/||T2|| : 8.5656
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 | | 0.967618 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | 0.028504 |
| 7 1 5 1 | 14 19 2 2 | 110 46 | (-) 5150 | -0.026427 |
| 7 1 1 5 | 12 6 3 2 | 44 149 | (-) 43460 | 0.027493 |
| 5 1 3 5 | 4 6 1 2 | 60 149 | (-) 43476 | 0.027320 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.198651
Printed all double excitations greater than 0.023192
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.0580 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7514 %
Double Excitation Contribution (+/-): 0.3124 % / 0.9362 %
||T1||/||T2|| : 8.8933
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 | | 0.929074 |
| 7 5 | 2 2 | 98 | | 0.254110 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 27 3 3 | 31 81 | (-) 8991 | -0.023968 |
| 1 1 3 1 | 5 26 1 3 | 58 80 | (-) 8906 | 0.023918 |
| 1 5 3 5 | 18 5 1 2 | 71 144 | (-) 16087 | 0.027902 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.198748
Printed all double excitations greater than 0.022348
*******************************************************************************
--------------------------
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 0.8677860881 23.6136606562
2 0.8717335967 23.7210778287
3 1.0054789997 27.3604753771
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.227444387291712
@@ 4 2 -107.223496878716375
@@ 4 3 -107.089751475678042
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.6137 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1712 %
Double Excitation Contribution : 3.8288 %
||T1||/||T2|| : 5.0118
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 | | 0.688511 |
| 3 2 | 1 1 | 25 | | 0.688511 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | -0.043112 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | -0.043112 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.196134
Printed all double excitations greater than 0.039135
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.7211 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1302 %
Double Excitation Contribution : 3.8698 %
||T1||/||T2|| : 4.9841
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 | | -0.689164 |
| 3 2 | 1 1 | 25 | | 0.689164 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | -0.042559 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | 0.042559 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.196092
Printed all double excitations greater than 0.039343
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.3605 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6491 %
Double Excitation Contribution : 5.3509 %
||T1||/||T2|| : 4.2057
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 | | 0.968649 |
+-----------------------------------------------------------------------------+
| 8 1 5 1 | 5 12 2 2 | 67 39 | 15271 | -0.063372 |
| 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | -0.057888 |
| 8 1 1 5 | 6 10 3 2 | 22 153 | 48196 | -0.054209 |
| 7 1 2 5 | 14 10 1 2 | 38 153 | 48212 | -0.054209 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.194575
Printed all double excitations greater than 0.046264
*******************************************************************************
--------------------------
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 0.8589268990 23.3725898565
2 0.8728459730 23.7513471268
3 0.9923623861 27.0035541648
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.236303576440037
@@ 4 2 -107.222384502448506
@@ 4 3 -107.102868089281813
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.3726 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8107 %
Double Excitation Contribution (+/-): 0.2912 % / 0.8981 %
||T1||/||T2|| : 9.1149
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 | | 0.694528 |
| 3 2 | 1 1 | 25 | | 0.694528 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.021951 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | 0.021951 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.198807
Printed all double excitations greater than 0.021811
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.7513 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7250 %
Double Excitation Contribution (+/-): 0.3007 % / 0.9743 %
||T1||/||T2|| : 8.7996
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 | | -0.698496 |
| 3 2 | 1 1 | 25 | | 0.698496 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 16 16 | (-) 1696 | 0.005853 |
| 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1728 | 0.005691 |
| 4 2 2 1 | 7 1 1 2 | 52 16 | (-) 1732 | 0.006881 |
| 1 2 3 1 | 20 1 1 2 | 73 16 | (-) 1753 | -0.005691 |
| 1 2 3 1 | 21 1 1 2 | 74 16 | (-) 1754 | -0.006881 |
| 7 2 5 1 | 1 1 2 2 | 97 16 | (+) 1777 | 0.004724 |
| 7 2 5 1 | 1 1 2 2 | 97 16 | (-) 1777 | -0.008006 |
| 7 2 5 1 | 2 1 2 2 | 98 16 | (+) 1778 | -0.005655 |
| 7 2 5 1 | 2 1 2 2 | 98 16 | (-) 1778 | 0.010502 |
| 7 2 5 1 | 1 1 2 3 | 97 31 | (-) 3457 | -0.012467 |
| 7 2 5 1 | 2 1 2 3 | 98 31 | (-) 3458 | 0.013478 |
| 3 1 1 2 | 1 1 2 1 | 16 46 | (-) 5056 | -0.005691 |
| 3 1 1 2 | 1 2 2 1 | 16 47 | (-) 5168 | -0.006881 |
| 3 1 1 2 | 1 11 2 1 | 16 56 | (-) 6176 | -0.005691 |
| 3 1 1 2 | 1 15 2 1 | 16 60 | (-) 6624 | -0.006881 |
| 4 1 2 2 | 3 11 1 1 | 48 56 | (-) 6208 | -0.005470 |
| 1 1 3 2 | 20 1 1 1 | 73 46 | (-) 5113 | 0.005470 |
| 7 1 5 2 | 1 9 2 1 | 97 54 | (+) 6033 | 0.006980 |
| 7 1 5 2 | 1 9 2 1 | 97 54 | (-) 6033 | -0.009477 |
| 7 1 5 2 | 2 9 2 1 | 98 54 | (+) 6034 | -0.005253 |
| 7 1 5 2 | 2 9 2 1 | 98 54 | (-) 6034 | 0.006596 |
| 7 1 5 2 | 1 10 2 1 | 97 55 | (+) 6145 | -0.005432 |
| 3 6 1 5 | 1 1 2 2 | 16 97 | (+) 10768 | -0.004724 |
| 3 6 1 5 | 1 1 2 2 | 16 97 | (-) 10768 | -0.008006 |
| 3 6 1 5 | 1 1 3 2 | 31 97 | (-) 10783 | -0.012467 |
| 3 6 1 5 | 1 2 2 2 | 16 98 | (+) 10880 | 0.005655 |
| 3 6 1 5 | 1 2 2 2 | 16 98 | (-) 10880 | 0.010502 |
| 3 6 1 5 | 1 2 3 2 | 31 98 | (-) 10895 | 0.013478 |
| 4 6 2 5 | 1 1 1 2 | 46 97 | (+) 10798 | -0.006980 |
| 4 6 2 5 | 1 1 1 2 | 46 97 | (-) 10798 | -0.009477 |
| 4 6 2 5 | 2 1 1 2 | 47 97 | (+) 10799 | 0.005432 |
| 4 6 2 5 | 1 2 1 2 | 46 98 | (+) 10910 | 0.005253 |
| 4 6 2 5 | 1 2 1 2 | 46 98 | (-) 10910 | 0.006596 |
| 4 1 1 1 | 8 13 3 2 | 24 40 | (-) 15298 | -0.005048 |
| 4 1 1 1 | 3 5 1 3 | 3 59 | (+) 16607 | -0.014617 |
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.022186 |
| 4 1 1 1 | 4 5 1 3 | 4 59 | (+) 16608 | -0.007282 |
| 4 1 1 1 | 4 5 1 3 | 4 59 | (-) 16608 | 0.007218 |
| 4 1 1 1 | 5 5 1 3 | 5 59 | (-) 16609 | 0.005048 |
| 4 1 1 1 | 6 5 1 3 | 6 59 | (-) 16610 | -0.006198 |
| 4 1 1 1 | 7 5 1 3 | 7 59 | (+) 16611 | 0.009963 |
| 4 1 1 1 | 7 5 1 3 | 7 59 | (-) 16611 | -0.012287 |
| 4 1 1 1 | 8 5 1 3 | 8 59 | (-) 16612 | 0.005876 |
| 4 1 1 1 | 2 6 3 3 | 18 60 | (+) 16692 | 0.013919 |
| 4 1 1 1 | 2 6 3 3 | 18 60 | (-) 16692 | -0.018731 |
| 4 1 1 1 | 3 6 3 3 | 19 60 | (+) 16693 | 0.006087 |
| 4 1 1 1 | 3 6 3 3 | 19 60 | (-) 16693 | -0.008495 |
| 4 1 1 1 | 4 6 3 3 | 20 60 | (+) 16694 | 0.009869 |
| 4 1 1 1 | 4 6 3 3 | 20 60 | (-) 16694 | -0.013771 |
| 4 1 1 1 | 7 6 3 3 | 23 60 | (-) 16697 | -0.007421 |
| 3 1 2 1 | 15 13 1 2 | 39 40 | (-) 15313 | 0.005048 |
| 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | 0.018155 |
| 3 1 2 1 | 7 5 1 3 | 31 59 | (-) 16635 | -0.009712 |
| 3 1 2 1 | 8 5 1 3 | 32 59 | (-) 16636 | -0.009903 |
| 3 1 2 1 | 10 5 1 3 | 34 59 | (-) 16638 | -0.004789 |
| 2 1 3 1 | 10 4 1 3 | 49 58 | (+) 16583 | -0.006279 |
| 2 1 3 1 | 10 4 1 3 | 49 58 | (-) 16583 | 0.005153 |
| 2 1 3 1 | 6 5 1 3 | 45 59 | (-) 16649 | 0.015072 |
| 2 1 3 1 | 7 5 1 3 | 46 59 | (+) 16650 | 0.007012 |
| 2 1 3 1 | 7 5 1 3 | 46 59 | (-) 16650 | -0.007420 |
| 2 1 3 1 | 8 5 1 3 | 47 59 | (+) 16651 | 0.009798 |
| 2 1 3 1 | 8 5 1 3 | 47 59 | (-) 16651 | -0.009890 |
| 2 1 3 1 | 11 5 1 3 | 50 59 | (+) 16654 | -0.004982 |
| 4 2 1 2 | 7 14 2 1 | 15 95 | (-) 19139 | -0.015072 |
| 4 2 1 2 | 8 14 2 1 | 16 95 | (-) 19140 | 0.007420 |
| 4 2 1 2 | 1 14 3 1 | 17 95 | (-) 19141 | 0.009890 |
| 4 2 1 2 | 3 15 1 1 | 3 96 | (+) 19197 | -0.013919 |
| 4 2 1 2 | 3 15 1 1 | 3 96 | (-) 19197 | 0.018731 |
| 4 2 1 2 | 4 15 1 1 | 4 96 | (+) 19198 | -0.006087 |
| 4 2 1 2 | 4 15 1 1 | 4 96 | (-) 19198 | 0.008495 |
| 4 2 1 2 | 5 15 1 1 | 5 96 | (+) 19199 | -0.009869 |
| 4 2 1 2 | 5 15 1 1 | 5 96 | (-) 19199 | 0.013771 |
| 4 2 1 2 | 8 15 1 1 | 8 96 | (-) 19202 | 0.007421 |
| 3 2 2 2 | 10 13 1 1 | 34 94 | (+) 19088 | 0.006279 |
| 3 2 2 2 | 10 13 1 1 | 34 94 | (-) 19088 | -0.005153 |
| 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | -0.018155 |
| 3 2 2 2 | 7 14 1 1 | 31 95 | (-) 19155 | 0.009712 |
| 3 2 2 2 | 8 14 1 1 | 32 95 | (-) 19156 | 0.009903 |
| 3 2 2 2 | 10 14 1 1 | 34 95 | (-) 19158 | 0.004789 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | (+) 19112 | 0.014617 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | -0.022186 |
| 8 2 5 2 | 5 13 1 1 | 59 94 | (+) 19113 | 0.007282 |
| 8 2 5 2 | 5 13 1 1 | 59 94 | (-) 19113 | -0.007218 |
| 8 2 5 2 | 6 13 1 1 | 60 94 | (-) 19114 | 0.005048 |
| 8 2 5 2 | 7 13 1 1 | 61 94 | (-) 19115 | 0.006198 |
| 8 2 5 2 | 8 13 1 1 | 62 94 | (+) 19116 | -0.009963 |
| 8 2 5 2 | 8 13 1 1 | 62 94 | (-) 19116 | 0.012287 |
| 8 2 5 2 | 1 13 2 1 | 63 94 | (-) 19117 | -0.005876 |
| 4 3 1 3 | 2 11 2 1 | 10 107 | (+) 19974 | -0.004982 |
| 2 3 3 3 | 3 1 1 1 | 42 97 | (+) 19306 | 0.007012 |
| 8 3 5 3 | 7 3 2 1 | 69 99 | (+) 19473 | 0.009798 |
| 3 6 5 1 | 1 2 2 2 | 100 18 | (-) 26272 | 0.004713 |
| 3 6 5 1 | 1 1 2 3 | 100 33 | (-) 27982 | -0.011508 |
| 3 6 5 1 | 1 2 2 3 | 100 34 | (-) 28096 | 0.013254 |
| 7 2 1 5 | 2 1 2 2 | 18 100 | (-) 35538 | 0.004713 |
| 7 2 1 5 | 1 1 3 2 | 33 100 | (-) 35553 | -0.011508 |
| 7 2 1 5 | 2 1 3 2 | 34 100 | (-) 35554 | 0.013254 |
| 3 2 5 5 | 2 1 2 2 | 101 100 | (-) 35621 | 0.004940 |
| 3 2 5 5 | 5 1 2 2 | 104 100 | (-) 35624 | 0.004635 |
| 3 2 5 5 | 1 2 2 2 | 100 101 | (-) 35734 | 0.004940 |
| 3 2 5 5 | 1 5 2 2 | 100 104 | (-) 36076 | 0.004635 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.198721
Printed all double excitations greater than 0.004517
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.0036 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7021 %
Double Excitation Contribution (+/-): 0.2432 % / 1.0547 %
||T1||/||T2|| : 8.7207
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 | | 0.983243 |
+-----------------------------------------------------------------------------+
| 8 1 5 1 | 5 12 2 2 | 67 39 | (-) 15271 | 0.025177 |
| 8 1 1 5 | 6 10 3 2 | 22 153 | (-) 48196 | 0.027573 |
| 8 1 1 5 | 8 11 1 2 | 8 154 | (-) 48254 | 0.023705 |
| 7 1 2 5 | 14 10 1 2 | 38 153 | (-) 48212 | 0.027573 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.198698
Printed all double excitations greater than 0.022785
*******************************************************************************
--------------------------
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 0.6002205209 16.3328312054
2 0.6374630180 17.3462511014
3 0.7140525877 19.4303593111
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -107.495009954507552
@@ 5 2 -107.457767457463632
@@ 5 3 -107.381177887686221
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.3328 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5597 %
Double Excitation Contribution : 4.4403 %
||T1||/||T2|| : 4.6391
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 | | 0.872009 |
| 5 1 | 1 3 | 57 | | -0.403466 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | 0.053107 |
| 5 5 1 5 | 23 3 2 2 | 51 142 | 24021 | 0.062534 |
| 1 5 5 5 | 20 2 1 2 | 136 141 | 23936 | -0.094863 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.195509
Printed all double excitations greater than 0.042144
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3463 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1692 %
Double Excitation Contribution : 4.8308 %
||T1||/||T2|| : 4.4385
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 | | 0.378523 |
| 1 5 | 2 2 | 145 | | -0.369616 |
| 5 1 | 1 3 | 57 | | 0.813847 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | -0.054248 |
| 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.070560 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | 14335 | -0.048372 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | 17007 | -0.048372 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.195109
Printed all double excitations greater than 0.043958
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.4304 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4811 %
Double Excitation Contribution : 4.5189 %
||T1||/||T2|| : 4.5967
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 | | 0.897934 |
| 5 1 | 1 3 | 57 | | 0.325800 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 25 3 1 1 | 141 84 | 14251 | -0.051886 |
| 6 3 2 3 | 9 4 1 1 | 93 100 | 16923 | -0.051886 |
| 5 5 1 5 | 20 4 2 2 | 48 143 | 24188 | 0.074231 |
| 1 5 5 5 | 21 2 1 2 | 137 141 | 23937 | -0.045109 |
| 1 5 5 5 | 17 3 1 2 | 133 142 | 24103 | -0.057287 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.195429
Printed all double excitations greater than 0.042515
*******************************************************************************
--------------------------
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 0.5566145504 15.1462523889
2 0.6320157901 17.1980244921
3 0.7061029104 19.2140375858
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -107.538615924981883
@@ 5 2 -107.463214685288676
@@ 5 3 -107.389127565054679
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.1463 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2169 %
Double Excitation Contribution (+/-): 0.1566 % / 0.6264 %
||T1||/||T2|| : 11.2564
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 | | 0.841971 |
| 5 1 | 1 3 | 57 | | -0.496315 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.018913 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.018913 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.199215
Printed all double excitations greater than 0.017698
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1980 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5824 %
Double Excitation Contribution (+/-): 0.2895 % / 1.1280 %
||T1||/||T2|| : 8.3392
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 | | 0.474845 |
| 1 5 | 2 2 | 145 | | -0.442098 |
| 5 1 | 1 3 | 57 | | 0.742532 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | 0.030449 |
| 5 5 1 5 | 23 3 2 2 | 51 142 | (-) 24021 | -0.027337 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.198577
Printed all double excitations greater than 0.023812
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.2140 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6043 %
Double Excitation Contribution (+/-): 0.2902 % / 1.1055 %
||T1||/||T2|| : 8.4051
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 | | 0.877985 |
| 5 1 | 1 3 | 57 | | 0.400108 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 25 3 1 1 | 141 84 | (-) 14251 | -0.025540 |
| 6 3 2 3 | 9 4 1 1 | 93 100 | (-) 16923 | -0.025540 |
| 1 5 5 5 | 17 3 1 2 | 133 142 | (-) 24103 | 0.035771 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.198599
Printed all double excitations greater than 0.023628
*******************************************************************************
--------------------------
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 0.5906253286 16.0717327398
2 0.6220515029 16.9268824425
3 0.8906064391 24.2346339945
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -107.504605146856974
@@ 6 2 -107.473178972571645
@@ 6 3 -107.204624036313518
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0717 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4332 %
Double Excitation Contribution : 4.5668 %
||T1||/||T2|| : 4.5714
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 | | 0.671723 |
| 6 1 | 1 3 | 33 | | 0.684177 |
+-----------------------------------------------------------------------------+
| 1 6 5 5 | 17 15 1 1 | 133 95 | 16113 | -0.055624 |
| 5 5 2 5 | 10 7 1 2 | 58 146 | 35628 | -0.049992 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.195380
Printed all double excitations greater than 0.042740
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9269 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9534 %
Double Excitation Contribution : 4.0466 %
||T1||/||T2|| : 4.8695
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 | | 0.708107 |
| 6 1 | 1 3 | 33 | | -0.632155 |
| 6 1 | 2 3 | 34 | | 0.222750 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 3 12 2 1 | 31 57 | 9551 | -0.040414 |
| 6 1 2 2 | 13 12 1 1 | 97 57 | 9617 | 0.045650 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | -0.048129 |
| 1 1 5 2 | 7 22 1 1 | 123 67 | 11343 | -0.040821 |
| 5 5 2 5 | 10 7 1 2 | 58 146 | 35628 | -0.043156 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.195912
Printed all double excitations greater than 0.040232
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.2346 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6933 %
Double Excitation Contribution : 4.3067 %
||T1||/||T2|| : 4.7138
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 49 | | 0.962664 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 4 18 1 3 | 4 72 | 27138 | -0.049200 |
| 6 1 1 1 | 3 18 2 3 | 19 72 | 27153 | -0.041510 |
| 5 1 2 1 | 14 18 1 3 | 62 72 | 27196 | 0.068300 |
| 5 1 2 1 | 16 18 1 3 | 64 72 | 27198 | 0.047994 |
| 2 1 5 1 | 7 17 1 3 | 91 71 | 27111 | -0.060083 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.195646
Printed all double excitations greater than 0.041505
*******************************************************************************
--------------------------
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 0.5561331104 15.1331517391
2 0.6076844655 16.5359354697
3 0.8807566588 23.9666078372
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -107.539097365020098
@@ 6 2 -107.487546009904833
@@ 6 3 -107.214473816655129
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.1332 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9951 %
Double Excitation Contribution (+/-): 0.1995 % / 0.8054 %
||T1||/||T2|| : 9.9255
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 | | 0.288930 |
| 6 1 | 1 3 | 33 | | 0.883633 |
| 6 1 | 2 3 | 34 | | -0.339285 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 19 23 1 1 | 19 68 | (-) 11409 | -0.024558 |
| 6 1 2 2 | 13 12 1 1 | 97 57 | (-) 9617 | -0.020715 |
| 6 1 1 1 | 9 21 3 2 | 41 48 | (-) 24439 | 0.022661 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.198993
Printed all double excitations greater than 0.020049
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5359 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7923 %
Double Excitation Contribution (+/-): 0.2096 % / 0.9982 %
||T1||/||T2|| : 9.0443
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 | | 0.943472 |
| 6 1 | 1 3 | 33 | | -0.240655 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 3 12 2 1 | 31 57 | (-) 9551 | -0.025977 |
| 1 1 5 2 | 7 22 1 1 | 123 67 | (-) 11343 | -0.025987 |
| 6 5 1 5 | 13 8 2 2 | 29 147 | (-) 35713 | -0.022250 |
| 5 5 2 5 | 10 7 1 2 | 58 146 | (-) 35628 | 0.036444 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.198789
Printed all double excitations greater than 0.021980
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.9666 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6651 %
Double Excitation Contribution (+/-): 0.3259 % / 1.0090 %
||T1||/||T2|| : 8.5972
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 49 | | 0.872813 |
| 6 1 | 2 3 | 34 | | -0.409709 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 12 22 1 2 | 12 49 | (-) 24524 | 0.029665 |
| 5 1 2 1 | 14 18 1 3 | 62 72 | (-) 27196 | -0.023579 |
| 2 1 5 1 | 7 17 1 3 | 91 71 | (-) 27111 | 0.028298 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.198661
Printed all double excitations greater than 0.023108
*******************************************************************************
--------------------------
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 0.5906253286 16.0717327398
2 0.6220515029 16.9268824425
3 0.8906064391 24.2346339945
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -107.504605146857145
@@ 7 2 -107.473178972571844
@@ 7 3 -107.204624036313007
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0717 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4332 %
Double Excitation Contribution : 4.5668 %
||T1||/||T2|| : 4.5714
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 | | 0.671723 |
| 7 1 | 1 3 | 33 | | 0.684177 |
+-----------------------------------------------------------------------------+
| 1 7 5 5 | 17 15 1 1 | 133 95 | 16113 | -0.055624 |
| 5 5 3 5 | 2 7 1 2 | 58 146 | 43608 | -0.049992 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.195380
Printed all double excitations greater than 0.042740
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9269 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9534 %
Double Excitation Contribution : 4.0466 %
||T1||/||T2|| : 4.8695
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 | | 0.708107 |
| 7 1 | 1 3 | 33 | | -0.632155 |
| 7 1 | 2 3 | 34 | | 0.222750 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 4 2 1 | 31 57 | 9551 | -0.040821 |
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | -0.048129 |
| 5 1 1 3 | 19 15 1 1 | 19 68 | 11409 | 0.045650 |
| 1 1 5 3 | 7 14 1 1 | 123 67 | 11343 | -0.040414 |
| 5 5 3 5 | 2 7 1 2 | 58 146 | 43608 | -0.043156 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.195912
Printed all double excitations greater than 0.040232
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.2346 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6933 %
Double Excitation Contribution : 4.3067 %
||T1||/||T2|| : 4.7138
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 57 | | 0.962664 |
+-----------------------------------------------------------------------------+
| 7 2 1 2 | 14 3 2 1 | 30 84 | 36512 | 0.068300 |
| 7 2 1 2 | 16 3 2 1 | 32 84 | 36514 | 0.047994 |
| 5 2 3 2 | 3 2 1 1 | 59 83 | 36427 | -0.060083 |
| 3 2 5 2 | 2 2 1 1 | 86 83 | 36454 | -0.041510 |
| 3 2 5 2 | 2 2 2 1 | 101 83 | 36469 | -0.049200 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.195646
Printed all double excitations greater than 0.041505
*******************************************************************************
--------------------------
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 0.5561331104 15.1331517391
2 0.6076844655 16.5359354697
3 0.8807566588 23.9666078373
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -107.539097365020140
@@ 7 2 -107.487546009905145
@@ 7 3 -107.214473816654845
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.1332 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9951 %
Double Excitation Contribution (+/-): 0.1995 % / 0.8054 %
||T1||/||T2|| : 9.9255
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 | | 0.288930 |
| 7 1 | 1 3 | 33 | | 0.883633 |
| 7 1 | 2 3 | 34 | | -0.339285 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 19 15 1 1 | 19 68 | (-) 11409 | -0.020715 |
| 6 1 2 3 | 13 4 1 1 | 97 57 | (-) 9617 | -0.024558 |
| 7 1 1 1 | 9 21 3 2 | 41 48 | (-) 32419 | 0.022661 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.198993
Printed all double excitations greater than 0.020049
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5359 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7923 %
Double Excitation Contribution (+/-): 0.2096 % / 0.9982 %
||T1||/||T2|| : 9.0443
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 | | 0.943472 |
| 7 1 | 1 3 | 33 | | -0.240655 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 4 2 1 | 31 57 | (-) 9551 | -0.025987 |
| 1 1 5 3 | 7 14 1 1 | 123 67 | (-) 11343 | -0.025977 |
| 7 5 1 5 | 13 8 2 2 | 29 147 | (-) 43693 | -0.022250 |
| 5 5 3 5 | 2 7 1 2 | 58 146 | (-) 43608 | 0.036444 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.198789
Printed all double excitations greater than 0.021980
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.9666 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6651 %
Double Excitation Contribution (+/-): 0.3259 % / 1.0090 %
||T1||/||T2|| : 8.5972
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 57 | | 0.872813 |
| 7 1 | 2 3 | 34 | | -0.409709 |
+-----------------------------------------------------------------------------+
| 7 1 1 1 | 12 22 1 2 | 12 49 | (-) 32504 | 0.029665 |
| 7 2 1 2 | 14 3 2 1 | 30 84 | (-) 36512 | -0.023579 |
| 5 2 3 2 | 3 2 1 1 | 59 83 | (-) 36427 | 0.028298 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.198661
Printed all double excitations greater than 0.023108
*******************************************************************************
--------------------------
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 0.8247509912 22.4426160998
2 0.8264178668 22.4879740926
3 0.9846754013 26.7943806678
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -107.270479484196954
@@ 8 2 -107.268812608583900
@@ 8 3 -107.110555074089362
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.4426 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1090 %
Double Excitation Contribution : 2.8910 %
||T1||/||T2|| : 5.7957
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 | | -0.646550 |
| 6 3 | 2 1 | 42 | | 0.254863 |
| 7 2 | 1 1 | 25 | | 0.646550 |
| 7 2 | 2 1 | 26 | | -0.254863 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 13 12 2 1 | 41 36 | 5991 | 0.008701 |
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | -0.007460 |
| 7 3 3 2 | 10 11 1 1 | 110 35 | 5890 | -0.008373 |
| 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | -0.010438 |
| 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | -0.007522 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | -0.008799 |
| 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | -0.007522 |
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | -0.008304 |
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | 0.007460 |
| 5 2 1 3 | 12 3 2 1 | 40 42 | 7010 | 0.008373 |
| 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | 0.010438 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | 0.008799 |
| 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | 0.007522 |
| 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | 0.007522 |
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | 0.008304 |
| 1 2 5 3 | 10 3 1 1 | 126 42 | 7096 | -0.008701 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | -0.013671 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | -0.013755 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | -0.013671 |
| 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | -0.013755 |
| 6 3 1 1 | 12 3 1 2 | 12 18 | 13850 | 0.007572 |
| 6 3 1 1 | 6 3 2 2 | 22 18 | 13860 | 0.007572 |
| 6 3 1 1 | 2 3 3 3 | 34 33 | 15582 | 0.015568 |
| 6 3 1 1 | 15 4 2 3 | 31 34 | 15693 | -0.014571 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | -0.008302 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | 0.016546 |
| 5 3 2 1 | 19 2 1 2 | 67 17 | 13791 | -0.007333 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | -0.013660 |
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | -0.013660 |
| 2 3 5 1 | 10 3 1 3 | 94 33 | 15642 | 0.009291 |
| 2 3 5 1 | 5 3 2 3 | 104 33 | 15652 | 0.009291 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | 17373 | 0.007444 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | 0.012938 |
| 2 4 5 2 | 11 6 2 1 | 110 51 | 17710 | -0.010130 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | 0.012938 |
| 5 1 2 3 | 12 23 1 1 | 60 76 | 20510 | -0.010130 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | 0.008343 |
| 5 1 2 3 | 10 24 1 1 | 58 77 | 20622 | -0.007097 |
| 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | -0.008343 |
| 2 1 5 3 | 3 2 2 1 | 102 55 | 18158 | 0.007097 |
| 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | -0.007892 |
| 6 7 1 5 | 5 7 1 2 | 5 103 | 23533 | -0.007645 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | -0.013671 |
| 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | -0.013755 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | 0.013671 |
| 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | 0.013755 |
| 7 2 1 1 | 14 3 1 2 | 14 18 | 26620 | 0.007572 |
| 7 2 1 1 | 7 3 3 2 | 39 18 | 26645 | -0.007572 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | 0.013660 |
| 7 2 1 1 | 2 3 3 3 | 34 33 | 28350 | -0.015568 |
| 7 2 1 1 | 7 4 1 3 | 7 34 | 28437 | -0.009291 |
| 7 2 1 1 | 15 4 2 3 | 31 34 | 28461 | 0.014571 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.008302 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | -0.016546 |
| 5 2 3 1 | 11 2 1 2 | 67 17 | 26559 | 0.007333 |
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | -0.013660 |
| 3 2 5 1 | 12 3 1 3 | 96 33 | 28412 | 0.009291 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | -0.012938 |
| 7 1 1 2 | 2 4 1 1 | 2 49 | 30142 | 0.010130 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | -0.008343 |
| 3 1 5 2 | 15 4 2 1 | 114 49 | 30254 | 0.007097 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | 31037 | -0.007444 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | 0.012938 |
| 3 1 5 2 | 10 14 1 1 | 94 59 | 31374 | -0.010130 |
| 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | -0.008343 |
| 3 1 5 2 | 2 18 1 1 | 86 63 | 31822 | 0.007097 |
| 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | 0.007892 |
| 7 6 1 5 | 5 7 1 2 | 5 103 | 36301 | 0.007645 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | -0.007460 |
| 8 1 1 1 | 7 3 1 3 | 7 57 | 41475 | -0.008048 |
| 8 1 1 1 | 2 3 2 3 | 10 57 | 41478 | -0.008373 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | -0.021495 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | 0.013362 |
| 8 1 1 1 | 3 4 1 3 | 3 58 | 41543 | 0.013452 |
| 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | 0.007522 |
| 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | 0.007039 |
| 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | -0.026643 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | -0.015345 |
| 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | -0.010438 |
| 7 1 2 1 | 10 3 1 3 | 34 57 | 41502 | 0.014412 |
| 7 1 2 1 | 11 3 1 3 | 35 57 | 41503 | 0.017125 |
| 7 1 2 1 | 12 3 1 3 | 36 57 | 41504 | -0.010873 |
| 7 1 2 1 | 14 3 1 3 | 38 57 | 41506 | 0.007280 |
| 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | 0.024622 |
| 6 1 3 1 | 5 4 1 3 | 45 58 | 41585 | 0.009600 |
| 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | 0.021054 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | 0.008304 |
| 6 1 3 1 | 9 4 1 3 | 49 58 | 41589 | 0.012896 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | -0.027447 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | 0.018169 |
| 4 1 5 1 | 4 3 1 3 | 60 57 | 41528 | 0.014221 |
| 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | -0.007522 |
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | 0.010075 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | -0.007460 |
| 8 2 1 2 | 7 13 2 1 | 15 94 | 44147 | 0.008048 |
| 8 2 1 2 | 2 13 3 1 | 18 94 | 44150 | -0.008373 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | 0.027447 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | -0.018169 |
| 8 2 1 2 | 3 14 2 1 | 11 95 | 44215 | -0.014221 |
| 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | 0.007522 |
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.010075 |
| 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | 0.026643 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | 0.015345 |
| 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | -0.010438 |
| 6 2 3 2 | 2 13 1 1 | 42 94 | 44174 | -0.014412 |
| 6 2 3 2 | 3 13 1 1 | 43 94 | 44175 | -0.017125 |
| 6 2 3 2 | 4 13 1 1 | 44 94 | 44176 | 0.010873 |
| 6 2 3 2 | 6 13 1 1 | 46 94 | 44178 | -0.007280 |
| 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | -0.024622 |
| 6 2 3 2 | 13 14 1 1 | 53 95 | 44257 | -0.009600 |
| 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | -0.021054 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | 0.008304 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | 0.021495 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | -0.013362 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | 44200 | -0.013452 |
| 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | -0.007522 |
| 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | -0.007039 |
| 4 2 5 2 | 1 14 1 1 | 57 95 | 44261 | -0.012896 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.197088
Printed all double excitations greater than 0.006801
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.4880 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2534 %
Double Excitation Contribution : 3.7466 %
||T1||/||T2|| : 5.0686
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 | | 0.649934 |
| 6 3 | 2 1 | 42 | | -0.238370 |
| 7 2 | 1 1 | 25 | | 0.649934 |
| 7 2 | 2 1 | 26 | | -0.238370 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.044519 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.044519 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.196218
Printed all double excitations greater than 0.038712
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.7944 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5521 %
Double Excitation Contribution : 4.4479 %
||T1||/||T2|| : 4.6349
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 | | 0.974206 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 17 12 1 1 | 17 36 | 5967 | -0.052157 |
| 1 2 5 3 | 1 3 1 1 | 117 42 | 7087 | -0.052157 |
| 1 8 5 5 | 24 5 2 1 | 167 59 | 10027 | -0.048823 |
| 8 5 1 5 | 7 11 2 2 | 15 150 | 48179 | -0.054043 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.195501
Printed all double excitations greater than 0.042180
*******************************************************************************
--------------------------
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 0.7972399609 21.6940028842
2 0.8218681955 22.3641712384
3 0.9729204040 26.4745109179
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -107.297990514500299
@@ 8 2 -107.273362279897668
@@ 8 3 -107.122310071464213
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.6940 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2089 %
Double Excitation Contribution (+/-): 0.1794 % / 0.6117 %
||T1||/||T2|| : 11.1986
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 | | 0.632375 |
| 6 3 | 2 1 | 42 | | -0.289714 |
| 7 2 | 1 1 | 25 | | 0.632375 |
| 7 2 | 2 1 | 26 | | -0.289714 |
+-----------------------------------------------------------------------------+
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.007517 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | -0.007080 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.006579 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | -0.006810 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | -0.004549 |
| 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | -0.005870 |
| 6 3 1 1 | 12 3 1 2 | 12 18 | (-) 13850 | 0.003862 |
| 6 3 1 1 | 13 3 1 2 | 13 18 | (-) 13851 | 0.003707 |
| 6 3 1 1 | 2 3 3 3 | 34 33 | (-) 15582 | 0.007783 |
| 6 3 1 1 | 15 4 2 3 | 31 34 | (-) 15693 | -0.005286 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.004321 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.008119 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.005966 |
| 2 3 5 1 | 10 3 1 3 | 94 33 | (-) 15642 | 0.003930 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | -0.007888 |
| 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | -0.003601 |
| 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | -0.007683 |
| 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | 0.003962 |
| 2 4 5 2 | 11 6 2 1 | 110 51 | (-) 17710 | 0.003582 |
| 2 4 5 2 | 6 8 2 1 | 105 53 | (+) 17933 | -0.004282 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.005891 |
| 5 1 2 3 | 12 23 1 1 | 60 76 | (-) 20510 | -0.004566 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.003974 |
| 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | -0.003647 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | 0.004549 |
| 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | 0.005870 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.006579 |
| 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.006810 |
| 7 2 1 1 | 7 3 3 2 | 39 18 | (-) 26645 | 0.003862 |
| 7 2 1 1 | 8 3 3 2 | 40 18 | (-) 26646 | 0.003707 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.005966 |
| 7 2 1 1 | 2 3 3 3 | 34 33 | (-) 28350 | 0.007783 |
| 7 2 1 1 | 7 4 1 3 | 7 34 | (-) 28437 | 0.003930 |
| 7 2 1 1 | 15 4 2 3 | 31 34 | (-) 28461 | -0.005286 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.004321 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.008119 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.005891 |
| 7 1 1 2 | 2 4 1 1 | 2 49 | (-) 30142 | -0.004566 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.003974 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | -0.007888 |
| 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | -0.003601 |
| 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | -0.007683 |
| 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | 0.003962 |
| 3 1 5 2 | 10 14 1 1 | 94 59 | (-) 31374 | -0.003582 |
| 3 1 5 2 | 5 16 1 1 | 89 61 | (+) 31597 | -0.004282 |
| 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | -0.003647 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | 0.003801 |
| 8 1 1 1 | 7 3 1 3 | 7 57 | (+) 41475 | -0.004599 |
| 8 1 1 1 | 7 3 1 3 | 7 57 | (-) 41475 | 0.003928 |
| 8 1 1 1 | 2 3 2 3 | 10 57 | (-) 41478 | 0.004121 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.010327 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | -0.006478 |
| 8 1 1 1 | 3 4 1 3 | 3 58 | (-) 41543 | -0.006452 |
| 8 1 1 1 | 4 4 1 3 | 4 58 | (-) 41544 | -0.003780 |
| 7 1 2 1 | 7 3 1 3 | 31 57 | (+) 41499 | -0.009861 |
| 7 1 2 1 | 7 3 1 3 | 31 57 | (-) 41499 | 0.012466 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | (+) 41500 | -0.004789 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | 0.007344 |
| 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | 0.005170 |
| 7 1 2 1 | 10 3 1 3 | 34 57 | (+) 41502 | 0.004723 |
| 7 1 2 1 | 10 3 1 3 | 34 57 | (-) 41502 | -0.006933 |
| 7 1 2 1 | 11 3 1 3 | 35 57 | (+) 41503 | 0.006724 |
| 7 1 2 1 | 11 3 1 3 | 35 57 | (-) 41503 | -0.008074 |
| 7 1 2 1 | 12 3 1 3 | 36 57 | (-) 41504 | 0.005244 |
| 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | -0.011603 |
| 6 1 3 1 | 5 4 1 3 | 45 58 | (-) 41585 | -0.004524 |
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | -0.010006 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.004225 |
| 6 1 3 1 | 9 4 1 3 | 49 58 | (-) 41589 | -0.006219 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.012913 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | -0.007955 |
| 4 1 5 1 | 4 3 1 3 | 60 57 | (-) 41528 | -0.007070 |
| 4 1 5 1 | 6 3 1 3 | 62 57 | (-) 41530 | -0.004498 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | -0.003801 |
| 8 2 1 2 | 7 13 2 1 | 15 94 | (+) 44147 | -0.004599 |
| 8 2 1 2 | 7 13 2 1 | 15 94 | (-) 44147 | 0.003928 |
| 8 2 1 2 | 2 13 3 1 | 18 94 | (-) 44150 | -0.004121 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.012913 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | -0.007955 |
| 8 2 1 2 | 3 14 2 1 | 11 95 | (-) 44215 | -0.007070 |
| 8 2 1 2 | 5 14 2 1 | 13 95 | (-) 44217 | -0.004498 |
| 7 2 2 2 | 15 13 1 1 | 39 94 | (+) 44171 | -0.009861 |
| 7 2 2 2 | 15 13 1 1 | 39 94 | (-) 44171 | 0.012466 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | (+) 44172 | -0.004789 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | 0.007344 |
| 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | -0.005170 |
| 6 2 3 2 | 2 13 1 1 | 42 94 | (+) 44174 | 0.004723 |
| 6 2 3 2 | 2 13 1 1 | 42 94 | (-) 44174 | -0.006933 |
| 6 2 3 2 | 3 13 1 1 | 43 94 | (+) 44175 | 0.006724 |
| 6 2 3 2 | 3 13 1 1 | 43 94 | (-) 44175 | -0.008074 |
| 6 2 3 2 | 4 13 1 1 | 44 94 | (-) 44176 | 0.005244 |
| 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | -0.011603 |
| 6 2 3 2 | 13 14 1 1 | 53 95 | (-) 44257 | -0.004524 |
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | -0.010006 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.004225 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.007517 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.010327 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | -0.006478 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | 0.007080 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | (-) 44200 | -0.006452 |
| 4 2 5 2 | 5 13 2 1 | 69 94 | (-) 44201 | -0.003780 |
| 4 2 5 2 | 1 14 1 1 | 57 95 | (-) 44261 | -0.006219 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.199207
Printed all double excitations greater than 0.003558
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.3642 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8344 %
Double Excitation Contribution (+/-): 0.2177 % / 0.9479 %
||T1||/||T2|| : 9.2081
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 | | 0.650976 |
| 6 3 | 2 1 | 42 | | -0.260151 |
| 7 2 | 1 1 | 25 | | -0.650976 |
| 7 2 | 2 1 | 26 | | 0.260151 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | -0.023031 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | 0.023031 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.198831
Printed all double excitations greater than 0.021593
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.4745 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6927 %
Double Excitation Contribution (+/-): 0.1666 % / 1.1407 %
||T1||/||T2|| : 8.6888
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 | | 0.981013 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 17 12 1 1 | 17 36 | (-) 5967 | -0.026639 |
| 1 2 5 3 | 1 3 1 1 | 117 42 | (-) 7087 | -0.026639 |
| 8 5 1 5 | 7 11 2 2 | 15 150 | (-) 48179 | 0.028411 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.198688
Printed all double excitations greater than 0.022867
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 : -108.0952304754242022
Iter. 1: Coupled cluster CC3 energy : -108.1058697166694600
Iter. 2: Coupled cluster CC3 energy : -108.1059498256555855
Iter. 3: Coupled cluster CC3 energy : -108.1061208120577106
Iter. 4: Coupled cluster CC3 energy : -108.1061271244742557
Iter. 5: Coupled cluster CC3 energy : -108.1061229785110669
Iter. 6: Coupled cluster CC3 energy : -108.1061236201635012
Iter. 7: Coupled cluster CC3 energy : -108.1061236531249534
Iter. 8: Coupled cluster CC3 energy : -108.1061236486809065
CC3 energy converged to within 0.10D-07 is -108.106123648681
Final 2-norm of the CC vector function: 5.78359118D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -107.6623185511
Total RSTAR energy: -108.0952304754
Total CC3 energy: -108.1061236487
+--------------------------------------------+
! 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= 0.733480
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6263109505 17.0427879103
2 0.6416143564 17.4592147664
3 0.7303452094 19.8737040976
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.479812698131710
@@ 1 2 -107.464509292290899
@@ 1 3 -107.375778439329466
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.0428 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9138 %
Double Excitation Contribution : 5.0862 %
||T1||/||T2|| : 4.3199
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 | | -0.211986 |
| 5 5 | 1 2 | 140 | | 0.938127 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 140 55 | 9785 | -0.076782 |
| 5 5 5 5 | 1 1 2 2 | 140 140 | 9870 | 0.066842 |
| 6 5 2 1 | 2 1 1 3 | 86 57 | 32881 | -0.058028 |
| 7 5 3 1 | 2 1 1 3 | 102 57 | 34377 | -0.058028 |
| 1 5 5 1 | 1 1 2 3 | 144 57 | 39522 | -0.048689 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.194847
Printed all double excitations greater than 0.045105
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.4592 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4046 %
Double Excitation Contribution : 5.5954 %
||T1||/||T2|| : 4.1075
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 | | 0.947310 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.077582 |
| 5 1 5 1 | 1 1 2 3 | 140 55 | 9785 | 0.070180 |
| 1 6 5 2 | 1 2 2 1 | 144 86 | 39551 | -0.060175 |
| 1 7 5 3 | 1 2 2 1 | 144 102 | 39567 | -0.060175 |
| 1 1 5 5 | 1 1 2 2 | 144 144 | 39609 | -0.049996 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9582
Printed all single excitations greater than 0.194324
Printed all double excitations greater than 0.047309
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.8737 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9453 %
Double Excitation Contribution : 6.0547 %
||T1||/||T2|| : 3.9390
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 | | 0.923110 |
| 5 5 | 1 2 | 140 | | 0.199264 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.095303 |
| 1 1 1 1 | 5 2 3 3 | 59 56 | 1767 | 0.049381 |
| 5 1 5 1 | 1 2 2 3 | 140 56 | 9786 | 0.060503 |
| 1 6 5 2 | 2 1 2 1 | 145 85 | 39694 | 0.049277 |
| 1 6 5 2 | 2 2 2 1 | 145 86 | 39695 | -0.061304 |
| 1 7 5 3 | 2 1 2 1 | 145 101 | 39710 | 0.049277 |
| 1 7 5 3 | 2 2 2 1 | 145 102 | 39711 | -0.061304 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9588
Printed all single excitations greater than 0.193851
Printed all double excitations greater than 0.049213
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= 0.730345
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.626307 17.042692
2 0.641610 17.459099
3 0.730347 19.873754
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -107.375776592755159
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.0427 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9138 %
Double Excitation Contribution : 5.0862 %
||T1||/||T2|| : 4.3198
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 | | -0.211991 |
| 5 5 | 1 2 | 140 | | 0.938123 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 140 55 | 9785 | -0.076780 |
| 5 5 5 5 | 1 1 2 2 | 140 140 | 9870 | 0.066841 |
| 6 5 2 1 | 2 1 1 3 | 86 57 | 32881 | -0.058028 |
| 7 5 3 1 | 2 1 1 3 | 102 57 | 34377 | -0.058028 |
| 1 5 5 1 | 1 1 2 3 | 144 57 | 39522 | -0.048688 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.194847
Printed all double excitations greater than 0.045105
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.4591 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4046 %
Double Excitation Contribution : 5.5954 %
||T1||/||T2|| : 4.1075
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 | | 0.947312 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.077582 |
| 5 1 5 1 | 1 1 2 3 | 140 55 | 9785 | 0.070178 |
| 1 6 5 2 | 1 2 2 1 | 144 86 | 39551 | -0.060175 |
| 1 7 5 3 | 1 2 2 1 | 144 102 | 39567 | -0.060175 |
| 1 1 5 5 | 1 1 2 2 | 144 144 | 39609 | -0.049996 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9582
Printed all single excitations greater than 0.194324
Printed all double excitations greater than 0.047309
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.8738 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9466 %
Double Excitation Contribution : 6.0534 %
||T1||/||T2|| : 3.9395
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 | | 0.923114 |
| 5 5 | 1 2 | 140 | | 0.199273 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.095287 |
| 1 1 1 1 | 5 2 3 3 | 59 56 | 1767 | 0.049379 |
| 5 1 5 1 | 1 2 2 3 | 140 56 | 9786 | 0.060493 |
| 1 6 5 2 | 2 1 2 1 | 145 85 | 39694 | 0.049271 |
| 1 6 5 2 | 2 2 2 1 | 145 86 | 39695 | -0.061299 |
| 1 7 5 3 | 2 1 2 1 | 145 101 | 39710 | 0.049271 |
| 1 7 5 3 | 2 2 2 1 | 145 102 | 39711 | -0.061299 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9589
Printed all single excitations greater than 0.193852
Printed all double excitations greater than 0.049207
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= 0.641610
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.626299 17.042459
2 0.641632 17.459705
Converged root to diff. -0.000022 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -107.464491272781331
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.0425 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9465 %
Double Excitation Contribution : 5.0535 %
||T1||/||T2|| : 4.3345
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 | | -0.211910 |
| 5 5 | 1 2 | 140 | | 0.938393 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 140 55 | 9785 | -0.076426 |
| 5 5 5 5 | 1 1 2 2 | 140 140 | 9870 | 0.066492 |
| 6 5 2 1 | 2 1 1 3 | 86 57 | 32881 | -0.057857 |
| 7 5 3 1 | 2 1 1 3 | 102 57 | 34377 | -0.057857 |
| 1 5 5 1 | 1 1 2 3 | 144 57 | 39522 | -0.048554 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.194881
Printed all double excitations greater than 0.044960
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.4597 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4421 %
Double Excitation Contribution : 5.5579 %
||T1||/||T2|| : 4.1222
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 | | 0.947715 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.077074 |
| 5 1 5 1 | 1 1 2 3 | 140 55 | 9785 | 0.069621 |
| 1 6 5 2 | 1 2 2 1 | 144 86 | 39551 | -0.060060 |
| 1 7 5 3 | 1 2 2 1 | 144 102 | 39567 | -0.060060 |
| 1 1 5 5 | 1 1 2 2 | 144 144 | 39609 | -0.049815 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9585
Printed all single excitations greater than 0.194363
Printed all double excitations greater than 0.047150
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.626299
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.626299 17.042450
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -107.479825121033628
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.0424 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9513 %
Double Excitation Contribution : 5.0487 %
||T1||/||T2|| : 4.3367
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 | | -0.211924 |
| 5 5 | 1 2 | 140 | | 0.938416 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 140 55 | 9785 | -0.076367 |
| 5 5 5 5 | 1 1 2 2 | 140 140 | 9870 | 0.066441 |
| 6 5 2 1 | 2 1 1 3 | 86 57 | 32881 | -0.057832 |
| 7 5 3 1 | 2 1 1 3 | 102 57 | 34377 | -0.057832 |
| 1 5 5 1 | 1 1 2 3 | 144 57 | 39522 | -0.048523 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.194886
Printed all double excitations greater than 0.044939
--------------------------
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= 0.720959
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5603675152 15.2483757553
2 0.6274684003 17.0742837195
3 0.7183291594 19.5467307465
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.545756133467066
@@ 1 2 -107.478655248406056
@@ 1 3 -107.387794489248265
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2484 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0400 %
Double Excitation Contribution (+/-): 0.2902 % / 0.6699 %
||T1||/||T2|| : 10.1569
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 | | -0.692643 |
| 5 5 | 1 2 | 140 | | 0.682827 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 140 55 | (+) 9785 | -0.024837 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.199038
Printed all double excitations greater than 0.019596
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0743 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0530 %
Double Excitation Contribution (+/-): 0.4498 % / 1.4972 %
||T1||/||T2|| : 7.0965
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 | | 0.666992 |
| 1 1 | 2 3 | 56 | | -0.319716 |
| 5 5 | 1 2 | 140 | | 0.648273 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 140 55 | (-) 9785 | 0.047502 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.198043
Printed all double excitations greater than 0.027907
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.5467 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1098 %
Double Excitation Contribution (+/-): 0.4231 % / 1.4672 %
||T1||/||T2|| : 7.2044
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 | | 0.920770 |
| 5 5 | 1 2 | 140 | | 0.278643 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.034261 |
| 5 1 5 1 | 1 2 2 3 | 140 56 | (-) 9786 | 0.037808 |
| 1 6 5 2 | 2 2 2 1 | 145 86 | (-) 39695 | 0.030616 |
| 1 7 5 3 | 2 2 2 1 | 145 102 | (-) 39711 | 0.030616 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.198101
Printed all double excitations greater than 0.027497
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= 0.718329
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.560364 15.248278
2 0.627461 17.074087
3 0.718322 19.546545
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 -107.387801303635513
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2483 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0400 %
Double Excitation Contribution (+/-): 0.2902 % / 0.6699 %
||T1||/||T2|| : 10.1569
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 | | -0.692645 |
| 5 5 | 1 2 | 140 | | 0.682825 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 140 55 | (+) 9785 | -0.024837 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.199038
Printed all double excitations greater than 0.019596
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0741 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0530 %
Double Excitation Contribution (+/-): 0.4498 % / 1.4973 %
||T1||/||T2|| : 7.0965
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 | | 0.666994 |
| 1 1 | 2 3 | 56 | | -0.319708 |
| 5 5 | 1 2 | 140 | | 0.648274 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 140 55 | (-) 9785 | 0.047502 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.198043
Printed all double excitations greater than 0.027907
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.5465 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1098 %
Double Excitation Contribution (+/-): 0.4231 % / 1.4672 %
||T1||/||T2|| : 7.2044
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 | | 0.920774 |
| 5 5 | 1 2 | 140 | | 0.278633 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.034261 |
| 5 1 5 1 | 1 2 2 3 | 140 56 | (-) 9786 | 0.037808 |
| 1 6 5 2 | 2 2 2 1 | 145 86 | (-) 39695 | 0.030616 |
| 1 7 5 3 | 2 2 2 1 | 145 102 | (-) 39711 | 0.030616 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.198101
Printed all double excitations greater than 0.027497
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= 0.627461
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.560339 15.247607
2 0.627477 17.074527
Converged root to diff. -0.000016 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -107.478646290587136
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2476 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0450 %
Double Excitation Contribution (+/-): 0.2879 % / 0.6671 %
||T1||/||T2|| : 10.1838
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 | | -0.692559 |
| 5 5 | 1 2 | 140 | | 0.682952 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 140 55 | (+) 9785 | -0.024670 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.199043
Printed all double excitations greater than 0.019545
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0745 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0674 %
Double Excitation Contribution (+/-): 0.4465 % / 1.4861 %
||T1||/||T2|| : 7.1235
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 | | 0.667317 |
| 1 1 | 2 3 | 56 | | -0.319695 |
| 5 5 | 1 2 | 140 | | 0.648062 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 140 55 | (-) 9785 | 0.047171 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.198058
Printed all double excitations greater than 0.027804
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.560339
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.560321 15.247110
Converged root to diff. 0.000018 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -107.545802664424258
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2471 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0480 %
Double Excitation Contribution (+/-): 0.2866 % / 0.6654 %
||T1||/||T2|| : 10.2000
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 | | -0.692583 |
| 5 5 | 1 2 | 140 | | 0.682963 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 140 55 | (+) 9785 | -0.024582 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.199046
Printed all double excitations greater than 0.019514
*******************************************************************************
--------------------------
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= 0.858842
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6107673077 16.6198238720
2 0.6298934592 17.1402729302
3 0.8541461821 23.2424999317
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.495356341006925
@@ 2 2 -107.476230189459258
@@ 2 3 -107.251977466614875
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6198 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4665 %
Double Excitation Contribution : 5.5335 %
||T1||/||T2|| : 4.1318
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 | | 0.267044 |
| 6 5 | 1 2 | 97 | | 0.913974 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 14 6 3 2 | 44 145 | 16172 | 0.050086 |
| 1 5 2 5 | 26 5 1 2 | 71 144 | 16087 | -0.069994 |
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.065464 |
| 5 5 2 1 | 6 21 1 2 | 54 49 | 32070 | -0.062206 |
| 5 5 2 1 | 22 21 1 2 | 70 49 | 32086 | -0.056613 |
| 2 5 5 1 | 13 21 2 2 | 112 49 | 32128 | -0.053413 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9635
Printed all single excitations greater than 0.194388
Printed all double excitations greater than 0.047047
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1403 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3251 %
Double Excitation Contribution : 5.6749 %
||T1||/||T2|| : 4.0770
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 | | 0.924744 |
| 6 5 | 1 2 | 97 | | -0.251979 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.098302 |
| 6 1 5 1 | 14 19 2 2 | 110 46 | 5150 | 0.057879 |
| 6 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.048978 |
| 6 1 1 5 | 12 6 3 2 | 44 149 | 43460 | -0.060382 |
| 5 1 2 5 | 11 6 1 2 | 59 149 | 43475 | 0.049189 |
| 5 1 2 5 | 12 6 1 2 | 60 149 | 43476 | -0.060638 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.194242
Printed all double excitations greater than 0.047644
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.2425 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8367 %
Double Excitation Contribution : 5.1633 %
||T1||/||T2|| : 4.2857
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 | | 0.955336 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 9 15 3 3 | 39 69 | 7655 | 0.059187 |
| 1 1 2 1 | 21 14 1 3 | 66 68 | 7570 | -0.072896 |
| 6 1 5 1 | 13 14 1 3 | 93 68 | 7597 | -0.062383 |
| 6 1 5 1 | 12 14 2 3 | 108 68 | 7612 | -0.049702 |
| 1 5 2 5 | 26 5 1 2 | 71 144 | 16087 | 0.046586 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.194768
Printed all double excitations greater than 0.045446
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= 0.854146
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.610765 16.619771
2 0.629891 17.140196
3 0.854145 23.242471
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -107.251978529417244
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6198 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4665 %
Double Excitation Contribution : 5.5335 %
||T1||/||T2|| : 4.1318
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 | | 0.267064 |
| 6 5 | 1 2 | 97 | | 0.913968 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 14 6 3 2 | 44 145 | 16172 | 0.050085 |
| 1 5 2 5 | 26 5 1 2 | 71 144 | 16087 | -0.069993 |
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.065464 |
| 5 5 2 1 | 6 21 1 2 | 54 49 | 32070 | -0.062205 |
| 5 5 2 1 | 22 21 1 2 | 70 49 | 32086 | -0.056613 |
| 2 5 5 1 | 13 21 2 2 | 112 49 | 32128 | -0.053412 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9635
Printed all single excitations greater than 0.194388
Printed all double excitations greater than 0.047047
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1402 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3252 %
Double Excitation Contribution : 5.6748 %
||T1||/||T2|| : 4.0770
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 | | 0.924725 |
| 6 5 | 1 2 | 97 | | -0.252044 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.098300 |
| 6 1 5 1 | 14 19 2 2 | 110 46 | 5150 | 0.057878 |
| 6 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.048978 |
| 6 1 1 5 | 12 6 3 2 | 44 149 | 43460 | -0.060381 |
| 5 1 2 5 | 11 6 1 2 | 59 149 | 43475 | 0.049188 |
| 5 1 2 5 | 12 6 1 2 | 60 149 | 43476 | -0.060637 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.194242
Printed all double excitations greater than 0.047644
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.2425 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8367 %
Double Excitation Contribution : 5.1633 %
||T1||/||T2|| : 4.2857
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 | | 0.955336 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 9 15 3 3 | 39 69 | 7655 | 0.059187 |
| 1 1 2 1 | 21 14 1 3 | 66 68 | 7570 | -0.072896 |
| 6 1 5 1 | 13 14 1 3 | 93 68 | 7597 | -0.062383 |
| 6 1 5 1 | 12 14 2 3 | 108 68 | 7612 | -0.049702 |
| 1 5 2 5 | 26 5 1 2 | 71 144 | 16087 | 0.046586 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.194768
Printed all double excitations greater than 0.045446
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= 0.629891
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.610770 16.619909
2 0.629949 17.141794
Converged root to diff. -0.000059 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -107.476174299640320
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6199 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5410 %
Double Excitation Contribution : 5.4590 %
||T1||/||T2|| : 4.1615
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 | | 0.267640 |
| 6 5 | 1 2 | 97 | | 0.914247 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 14 6 3 2 | 44 145 | 16172 | 0.049453 |
| 1 5 2 5 | 26 5 1 2 | 71 144 | 16087 | -0.069006 |
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.064806 |
| 5 5 2 1 | 6 21 1 2 | 54 49 | 32070 | -0.061836 |
| 5 5 2 1 | 22 21 1 2 | 70 49 | 32086 | -0.056248 |
| 2 5 5 1 | 13 21 2 2 | 112 49 | 32128 | -0.052848 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.194464
Printed all double excitations greater than 0.046729
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1418 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4268 %
Double Excitation Contribution : 5.5732 %
||T1||/||T2|| : 4.1162
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 | | 0.924437 |
| 6 5 | 1 2 | 97 | | -0.254898 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.096636 |
| 6 1 5 1 | 14 19 2 2 | 110 46 | 5150 | 0.056866 |
| 6 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.048459 |
| 6 1 1 5 | 12 6 3 2 | 44 149 | 43460 | -0.059973 |
| 5 1 2 5 | 11 6 1 2 | 59 149 | 43475 | 0.048617 |
| 5 1 2 5 | 12 6 1 2 | 60 149 | 43476 | -0.060207 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.194347
Printed all double excitations greater than 0.047215
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.610770
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.610773 16.619973
Converged root to diff. -0.000002 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -107.495350857055172
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6200 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5463 %
Double Excitation Contribution : 5.4537 %
||T1||/||T2|| : 4.1637
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 | | 0.267652 |
| 6 5 | 1 2 | 97 | | 0.914275 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 14 6 3 2 | 44 145 | 16172 | 0.049411 |
| 1 5 2 5 | 26 5 1 2 | 71 144 | 16087 | -0.068941 |
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.064764 |
| 5 5 2 1 | 6 21 1 2 | 54 49 | 32070 | -0.061811 |
| 5 5 2 1 | 22 21 1 2 | 70 49 | 32086 | -0.056224 |
| 2 5 5 1 | 13 21 2 2 | 112 49 | 32128 | -0.052806 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.194470
Printed all double excitations greater than 0.046706
*******************************************************************************
--------------------------
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= 0.847367
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5356215424 14.5750035809
2 0.6199427124 16.8694993341
3 0.8435327650 22.9536941631
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.570502106298704
@@ 2 2 -107.486180936326178
@@ 2 3 -107.262590883642915
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.5750 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8901 %
Double Excitation Contribution (+/-): 0.1979 % / 0.9120 %
||T1||/||T2|| : 9.4392
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 | | 0.909587 |
| 6 5 | 2 2 | 98 | | -0.353748 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 26 5 1 2 | 71 144 | (-) 16087 | 0.023490 |
| 5 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | 0.023672 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.021916 |
| 5 5 2 1 | 22 21 1 2 | 70 49 | (-) 32086 | 0.027762 |
| 2 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.024084 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.198887
Printed all double excitations greater than 0.021070
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8695 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2587 %
Double Excitation Contribution (+/-): 0.3906 % / 1.3508 %
||T1||/||T2|| : 7.5118
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 | | 0.965694 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | 0.034997 |
| 6 1 5 1 | 14 19 2 2 | 110 46 | (-) 5150 | -0.031870 |
| 6 1 1 5 | 12 6 3 2 | 44 149 | (-) 43460 | 0.030613 |
| 5 1 2 5 | 12 6 1 2 | 60 149 | (-) 43476 | 0.030934 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.198251
Printed all double excitations greater than 0.026392
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.9537 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3498 %
Double Excitation Contribution (+/-): 0.4237 % / 1.2265 %
||T1||/||T2|| : 7.7199
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 | | 0.933459 |
| 6 5 | 2 2 | 98 | | 0.235850 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 9 15 3 3 | 39 69 | (-) 7655 | -0.029183 |
| 1 1 2 1 | 21 14 1 3 | 66 68 | (-) 7570 | 0.030003 |
| 6 1 5 1 | 13 14 1 3 | 93 68 | (-) 7597 | 0.025845 |
| 1 5 2 5 | 26 5 1 2 | 71 144 | (-) 16087 | 0.034057 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.198343
Printed all double excitations greater than 0.025692
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= 0.843533
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.535617 14.574884
2 0.619933 16.869239
3 0.843526 22.953499
Converged root to diff. 0.000007 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -107.262598047816013
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.5749 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8901 %
Double Excitation Contribution (+/-): 0.1979 % / 0.9120 %
||T1||/||T2|| : 9.4392
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 | | 0.909587 |
| 6 5 | 2 2 | 98 | | -0.353747 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 26 5 1 2 | 71 144 | (-) 16087 | 0.023490 |
| 5 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | 0.023672 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.021916 |
| 5 5 2 1 | 22 21 1 2 | 70 49 | (-) 32086 | 0.027762 |
| 2 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.024084 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.198887
Printed all double excitations greater than 0.021070
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8692 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2587 %
Double Excitation Contribution (+/-): 0.3906 % / 1.3508 %
||T1||/||T2|| : 7.5118
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 | | 0.965692 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | 0.034997 |
| 6 1 5 1 | 14 19 2 2 | 110 46 | (-) 5150 | -0.031870 |
| 6 1 1 5 | 12 6 3 2 | 44 149 | (-) 43460 | 0.030613 |
| 5 1 2 5 | 12 6 1 2 | 60 149 | (-) 43476 | 0.030934 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.198251
Printed all double excitations greater than 0.026392
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.9535 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3498 %
Double Excitation Contribution (+/-): 0.4237 % / 1.2265 %
||T1||/||T2|| : 7.7199
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 | | 0.933459 |
| 6 5 | 2 2 | 98 | | 0.235853 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 9 15 3 3 | 39 69 | (-) 7655 | -0.029183 |
| 1 1 2 1 | 21 14 1 3 | 66 68 | (-) 7570 | 0.030003 |
| 6 1 5 1 | 13 14 1 3 | 93 68 | (-) 7597 | 0.025845 |
| 1 5 2 5 | 26 5 1 2 | 71 144 | (-) 16087 | 0.034056 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.198343
Printed all double excitations greater than 0.025692
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= 0.619933
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.535625 14.575084
2 0.619951 16.869713
Converged root to diff. -0.000017 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -107.486173067700605
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.5751 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9027 %
Double Excitation Contribution (+/-): 0.1957 % / 0.9016 %
||T1||/||T2|| : 9.4938
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 | | 0.909684 |
| 6 5 | 2 2 | 98 | | -0.353445 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 26 5 1 2 | 71 144 | (-) 16087 | 0.023155 |
| 5 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | 0.023547 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.021704 |
| 5 5 2 1 | 22 21 1 2 | 70 49 | (-) 32086 | 0.027605 |
| 2 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.023825 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.198900
Printed all double excitations greater than 0.020951
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8697 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2885 %
Double Excitation Contribution (+/-): 0.3836 % / 1.3278 %
||T1||/||T2|| : 7.5782
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 | | 0.965719 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | 0.034414 |
| 6 1 5 1 | 14 19 2 2 | 110 46 | (-) 5150 | -0.031381 |
| 6 1 1 5 | 12 6 3 2 | 44 149 | (-) 43460 | 0.030429 |
| 5 1 2 5 | 12 6 1 2 | 60 149 | (-) 43476 | 0.030739 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.198281
Printed all double excitations greater than 0.026165
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.535625
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.535626 14.575133
Converged root to diff. -0.000002 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -107.570497354318860
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.5751 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9068 %
Double Excitation Contribution (+/-): 0.1950 % / 0.8982 %
||T1||/||T2|| : 9.5118
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 | | 0.909737 |
| 6 5 | 2 2 | 98 | | -0.353351 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 26 5 1 2 | 71 144 | (-) 16087 | 0.023051 |
| 5 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | 0.023507 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.021637 |
| 5 5 2 1 | 22 21 1 2 | 70 49 | (-) 32086 | 0.027555 |
| 2 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.023738 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.198904
Printed all double excitations greater than 0.020911
*******************************************************************************
--------------------------
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= 0.858842
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6107673077 16.6198238720
2 0.6298934592 17.1402729302
3 0.8541461821 23.2424999317
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.495356341006868
@@ 3 2 -107.476230189459002
@@ 3 3 -107.251977466614903
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6198 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4665 %
Double Excitation Contribution : 5.5335 %
||T1||/||T2|| : 4.1318
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 | | 0.267044 |
| 7 5 | 1 2 | 97 | | 0.913974 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 14 6 3 2 | 44 145 | 16172 | 0.050086 |
| 1 5 3 5 | 18 5 1 2 | 71 144 | 16087 | -0.069994 |
| 8 5 2 1 | 6 21 1 2 | 54 49 | 32070 | -0.056613 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.065464 |
| 5 5 3 1 | 14 21 1 2 | 70 49 | 32086 | -0.062206 |
| 3 5 5 1 | 13 21 2 2 | 112 49 | 32128 | -0.053413 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9635
Printed all single excitations greater than 0.194388
Printed all double excitations greater than 0.047047
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1403 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3251 %
Double Excitation Contribution : 5.6749 %
||T1||/||T2|| : 4.0770
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 | | 0.924744 |
| 7 5 | 1 2 | 97 | | -0.251979 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.098302 |
| 7 1 5 1 | 14 19 2 2 | 110 46 | 5150 | 0.057879 |
| 7 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.049189 |
| 7 1 1 5 | 12 6 3 2 | 44 149 | 43460 | -0.060638 |
| 5 1 3 5 | 3 6 1 2 | 59 149 | 43475 | 0.048978 |
| 5 1 3 5 | 4 6 1 2 | 60 149 | 43476 | -0.060382 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.194242
Printed all double excitations greater than 0.047644
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.2425 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8367 %
Double Excitation Contribution : 5.1633 %
||T1||/||T2|| : 4.2857
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 | | 0.955336 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 27 3 3 | 31 81 | 8991 | 0.059187 |
| 1 1 3 1 | 5 26 1 3 | 58 80 | 8906 | -0.072896 |
| 7 1 5 1 | 5 26 1 3 | 85 80 | 8933 | -0.049702 |
| 7 1 5 1 | 4 26 2 3 | 100 80 | 8948 | -0.062383 |
| 1 5 3 5 | 18 5 1 2 | 71 144 | 16087 | 0.046586 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.194768
Printed all double excitations greater than 0.045446
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= 0.854146
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.610765 16.619771
2 0.629891 17.140196
3 0.854145 23.242471
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -107.251978529417258
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6198 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4665 %
Double Excitation Contribution : 5.5335 %
||T1||/||T2|| : 4.1318
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 | | 0.267064 |
| 7 5 | 1 2 | 97 | | 0.913968 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 14 6 3 2 | 44 145 | 16172 | 0.050085 |
| 1 5 3 5 | 18 5 1 2 | 71 144 | 16087 | -0.069993 |
| 8 5 2 1 | 6 21 1 2 | 54 49 | 32070 | -0.056613 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.065464 |
| 5 5 3 1 | 14 21 1 2 | 70 49 | 32086 | -0.062205 |
| 3 5 5 1 | 13 21 2 2 | 112 49 | 32128 | -0.053412 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9635
Printed all single excitations greater than 0.194388
Printed all double excitations greater than 0.047047
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1402 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3252 %
Double Excitation Contribution : 5.6748 %
||T1||/||T2|| : 4.0770
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 | | 0.924725 |
| 7 5 | 1 2 | 97 | | -0.252044 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.098300 |
| 7 1 5 1 | 14 19 2 2 | 110 46 | 5150 | 0.057878 |
| 7 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.049188 |
| 7 1 1 5 | 12 6 3 2 | 44 149 | 43460 | -0.060637 |
| 5 1 3 5 | 3 6 1 2 | 59 149 | 43475 | 0.048978 |
| 5 1 3 5 | 4 6 1 2 | 60 149 | 43476 | -0.060381 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.194242
Printed all double excitations greater than 0.047644
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.2425 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8367 %
Double Excitation Contribution : 5.1633 %
||T1||/||T2|| : 4.2857
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 | | 0.955336 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 27 3 3 | 31 81 | 8991 | 0.059187 |
| 1 1 3 1 | 5 26 1 3 | 58 80 | 8906 | -0.072896 |
| 7 1 5 1 | 5 26 1 3 | 85 80 | 8933 | -0.049702 |
| 7 1 5 1 | 4 26 2 3 | 100 80 | 8948 | -0.062383 |
| 1 5 3 5 | 18 5 1 2 | 71 144 | 16087 | 0.046586 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.194768
Printed all double excitations greater than 0.045446
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= 0.629891
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.610770 16.619909
2 0.629949 17.141794
Converged root to diff. -0.000059 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -107.476174299640064
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6199 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5410 %
Double Excitation Contribution : 5.4590 %
||T1||/||T2|| : 4.1615
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 | | 0.267640 |
| 7 5 | 1 2 | 97 | | 0.914247 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 14 6 3 2 | 44 145 | 16172 | 0.049453 |
| 1 5 3 5 | 18 5 1 2 | 71 144 | 16087 | -0.069006 |
| 8 5 2 1 | 6 21 1 2 | 54 49 | 32070 | -0.056248 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.064806 |
| 5 5 3 1 | 14 21 1 2 | 70 49 | 32086 | -0.061836 |
| 3 5 5 1 | 13 21 2 2 | 112 49 | 32128 | -0.052848 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.194464
Printed all double excitations greater than 0.046729
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1418 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4268 %
Double Excitation Contribution : 5.5732 %
||T1||/||T2|| : 4.1162
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 | | 0.924437 |
| 7 5 | 1 2 | 97 | | -0.254898 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.096636 |
| 7 1 5 1 | 14 19 2 2 | 110 46 | 5150 | 0.056866 |
| 7 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.048617 |
| 7 1 1 5 | 12 6 3 2 | 44 149 | 43460 | -0.060207 |
| 5 1 3 5 | 3 6 1 2 | 59 149 | 43475 | 0.048459 |
| 5 1 3 5 | 4 6 1 2 | 60 149 | 43476 | -0.059973 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.194347
Printed all double excitations greater than 0.047215
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.610770
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.610773 16.619973
Converged root to diff. -0.000002 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -107.495350857055101
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6200 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5463 %
Double Excitation Contribution : 5.4537 %
||T1||/||T2|| : 4.1637
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 | | 0.267652 |
| 7 5 | 1 2 | 97 | | 0.914275 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 14 6 3 2 | 44 145 | 16172 | 0.049411 |
| 1 5 3 5 | 18 5 1 2 | 71 144 | 16087 | -0.068941 |
| 8 5 2 1 | 6 21 1 2 | 54 49 | 32070 | -0.056224 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.064764 |
| 5 5 3 1 | 14 21 1 2 | 70 49 | 32086 | -0.061811 |
| 3 5 5 1 | 13 21 2 2 | 112 49 | 32128 | -0.052806 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.194470
Printed all double excitations greater than 0.046706
*******************************************************************************
--------------------------
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= 0.847367
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5356215424 14.5750035809
2 0.6199427124 16.8694993341
3 0.8435327650 22.9536941631
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.570502106298676
@@ 3 2 -107.486180936325923
@@ 3 3 -107.262590883642915
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.5750 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8901 %
Double Excitation Contribution (+/-): 0.1979 % / 0.9120 %
||T1||/||T2|| : 9.4392
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 | | 0.909587 |
| 7 5 | 2 2 | 98 | | -0.353748 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 18 5 1 2 | 71 144 | (-) 16087 | 0.023490 |
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.021916 |
| 8 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | 0.027762 |
| 5 5 3 1 | 14 21 1 2 | 70 49 | (-) 32086 | 0.023672 |
| 3 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.024084 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.198887
Printed all double excitations greater than 0.021070
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8695 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2587 %
Double Excitation Contribution (+/-): 0.3906 % / 1.3508 %
||T1||/||T2|| : 7.5118
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 | | 0.965694 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | 0.034997 |
| 7 1 5 1 | 14 19 2 2 | 110 46 | (-) 5150 | -0.031870 |
| 7 1 1 5 | 12 6 3 2 | 44 149 | (-) 43460 | 0.030934 |
| 5 1 3 5 | 4 6 1 2 | 60 149 | (-) 43476 | 0.030613 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.198251
Printed all double excitations greater than 0.026392
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.9537 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3498 %
Double Excitation Contribution (+/-): 0.4237 % / 1.2265 %
||T1||/||T2|| : 7.7199
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 | | 0.933459 |
| 7 5 | 2 2 | 98 | | 0.235850 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 27 3 3 | 31 81 | (-) 8991 | -0.029183 |
| 1 1 3 1 | 5 26 1 3 | 58 80 | (-) 8906 | 0.030003 |
| 7 1 5 1 | 4 26 2 3 | 100 80 | (-) 8948 | 0.025845 |
| 1 5 3 5 | 18 5 1 2 | 71 144 | (-) 16087 | 0.034057 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.198343
Printed all double excitations greater than 0.025692
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= 0.843533
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.535617 14.574884
2 0.619933 16.869239
3 0.843526 22.953499
Converged root to diff. 0.000007 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -107.262598047815999
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.5749 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8901 %
Double Excitation Contribution (+/-): 0.1979 % / 0.9120 %
||T1||/||T2|| : 9.4392
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 | | 0.909587 |
| 7 5 | 2 2 | 98 | | -0.353747 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 18 5 1 2 | 71 144 | (-) 16087 | 0.023490 |
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.021916 |
| 8 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | 0.027762 |
| 5 5 3 1 | 14 21 1 2 | 70 49 | (-) 32086 | 0.023672 |
| 3 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.024084 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.198887
Printed all double excitations greater than 0.021070
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8692 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2587 %
Double Excitation Contribution (+/-): 0.3906 % / 1.3508 %
||T1||/||T2|| : 7.5118
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 | | 0.965692 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | 0.034997 |
| 7 1 5 1 | 14 19 2 2 | 110 46 | (-) 5150 | -0.031870 |
| 7 1 1 5 | 12 6 3 2 | 44 149 | (-) 43460 | 0.030934 |
| 5 1 3 5 | 4 6 1 2 | 60 149 | (-) 43476 | 0.030613 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.198251
Printed all double excitations greater than 0.026392
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.9535 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3498 %
Double Excitation Contribution (+/-): 0.4237 % / 1.2265 %
||T1||/||T2|| : 7.7199
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 | | 0.933459 |
| 7 5 | 2 2 | 98 | | 0.235853 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 27 3 3 | 31 81 | (-) 8991 | -0.029183 |
| 1 1 3 1 | 5 26 1 3 | 58 80 | (-) 8906 | 0.030003 |
| 7 1 5 1 | 4 26 2 3 | 100 80 | (-) 8948 | 0.025845 |
| 1 5 3 5 | 18 5 1 2 | 71 144 | (-) 16087 | 0.034056 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.198343
Printed all double excitations greater than 0.025692
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= 0.619933
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.535625 14.575084
2 0.619951 16.869713
Converged root to diff. -0.000017 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -107.486173067700349
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.5751 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9027 %
Double Excitation Contribution (+/-): 0.1957 % / 0.9016 %
||T1||/||T2|| : 9.4938
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 | | 0.909684 |
| 7 5 | 2 2 | 98 | | -0.353445 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 18 5 1 2 | 71 144 | (-) 16087 | 0.023155 |
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.021704 |
| 8 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | 0.027605 |
| 5 5 3 1 | 14 21 1 2 | 70 49 | (-) 32086 | 0.023547 |
| 3 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.023825 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.198900
Printed all double excitations greater than 0.020951
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8697 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2885 %
Double Excitation Contribution (+/-): 0.3836 % / 1.3278 %
||T1||/||T2|| : 7.5782
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 | | 0.965719 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | 0.034414 |
| 7 1 5 1 | 14 19 2 2 | 110 46 | (-) 5150 | -0.031381 |
| 7 1 1 5 | 12 6 3 2 | 44 149 | (-) 43460 | 0.030739 |
| 5 1 3 5 | 4 6 1 2 | 60 149 | (-) 43476 | 0.030429 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.198281
Printed all double excitations greater than 0.026165
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.535625
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.535626 14.575133
Converged root to diff. -0.000002 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -107.570497354318832
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.5751 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9068 %
Double Excitation Contribution (+/-): 0.1950 % / 0.8982 %
||T1||/||T2|| : 9.5118
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 | | 0.909737 |
| 7 5 | 2 2 | 98 | | -0.353351 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 18 5 1 2 | 71 144 | (-) 16087 | 0.023051 |
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.021637 |
| 8 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | 0.027555 |
| 5 5 3 1 | 14 21 1 2 | 70 49 | (-) 32086 | 0.023507 |
| 3 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.023738 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.198904
Printed all double excitations greater than 0.020911
*******************************************************************************
--------------------------
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= 1.005479
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8634277256 23.4950635786
2 0.8673331817 23.6013364459
3 1.0015047614 27.2523308508
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.242695923088448
@@ 4 2 -107.238790466957482
@@ 4 3 -107.104618887272920
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.4951 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0069 %
Double Excitation Contribution : 4.9931 %
||T1||/||T2|| : 4.3621
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 | | 0.684422 |
| 3 2 | 1 1 | 25 | | 0.684422 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | -0.053389 |
| 4 1 1 1 | 2 6 3 3 | 18 60 | 16692 | 0.045091 |
| 4 2 1 2 | 3 15 1 1 | 3 96 | 19197 | 0.045091 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | -0.053389 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.194943
Printed all double excitations greater than 0.044691
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.6013 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9085 %
Double Excitation Contribution : 5.0915 %
||T1||/||T2|| : 4.3175
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 | | -0.684768 |
| 3 2 | 1 1 | 25 | | 0.684768 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | -0.052743 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | 0.052743 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.194842
Printed all double excitations greater than 0.045129
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.2523 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8537 %
Double Excitation Contribution : 8.1463 %
||T1||/||T2|| : 3.3579
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 | | 0.954632 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 97 97 | 10849 | 0.059846 |
| 8 1 5 1 | 5 12 2 2 | 67 39 | 15271 | -0.074486 |
| 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | -0.102515 |
| 7 6 1 1 | 2 1 3 3 | 34 33 | 27916 | 0.063376 |
| 7 6 1 1 | 1 2 3 3 | 33 34 | 28029 | 0.063376 |
| 8 1 1 5 | 6 10 3 2 | 22 153 | 48196 | -0.059967 |
| 7 1 2 5 | 14 10 1 2 | 38 153 | 48212 | -0.059967 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.191681
Printed all double excitations greater than 0.057083
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.001505
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.863426 23.495021
2 0.867332 23.601293
3 1.001506 27.252365
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -107.104617616853034
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.4950 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0069 %
Double Excitation Contribution : 4.9931 %
||T1||/||T2|| : 4.3621
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 | | 0.684422 |
| 3 2 | 1 1 | 25 | | 0.684422 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | -0.053389 |
| 4 1 1 1 | 2 6 3 3 | 18 60 | 16692 | 0.045091 |
| 4 2 1 2 | 3 15 1 1 | 3 96 | 19197 | 0.045091 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | -0.053389 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.194943
Printed all double excitations greater than 0.044691
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.6013 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9085 %
Double Excitation Contribution : 5.0915 %
||T1||/||T2|| : 4.3175
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 | | -0.684768 |
| 3 2 | 1 1 | 25 | | 0.684768 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | -0.052743 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | 0.052743 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.194842
Printed all double excitations greater than 0.045129
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.2524 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8537 %
Double Excitation Contribution : 8.1463 %
||T1||/||T2|| : 3.3579
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 | | 0.954632 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 97 97 | 10849 | 0.059846 |
| 8 1 5 1 | 5 12 2 2 | 67 39 | 15271 | -0.074486 |
| 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | -0.102515 |
| 7 6 1 1 | 2 1 3 3 | 34 33 | 27916 | 0.063376 |
| 7 6 1 1 | 1 2 3 3 | 33 34 | 28029 | 0.063376 |
| 8 1 1 5 | 6 10 3 2 | 22 153 | 48196 | -0.059967 |
| 7 1 2 5 | 14 10 1 2 | 38 153 | 48212 | -0.059967 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.191681
Printed all double excitations greater than 0.057083
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= 0.867332
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.863512 23.497349
2 0.867417 23.603622
Converged root to diff. -0.000086 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -107.238706469632945
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.4973 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0669 %
Double Excitation Contribution : 4.9331 %
||T1||/||T2|| : 4.3899
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 | | 0.684638 |
| 3 2 | 1 1 | 25 | | 0.684638 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | -0.052801 |
| 4 1 1 1 | 2 6 3 3 | 18 60 | 16692 | 0.044590 |
| 4 2 1 2 | 3 15 1 1 | 3 96 | 19197 | 0.044590 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | -0.052801 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.195005
Printed all double excitations greater than 0.044421
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.6036 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9712 %
Double Excitation Contribution : 5.0288 %
||T1||/||T2|| : 4.3458
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 | | -0.684996 |
| 3 2 | 1 1 | 25 | | 0.684996 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | -0.052164 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | 0.052164 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.194906
Printed all double excitations greater than 0.044850
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.863512
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.863511 23.497316
Converged root to diff. 0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -107.242613146489745
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.4973 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0669 %
Double Excitation Contribution : 4.9331 %
||T1||/||T2|| : 4.3899
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 | | 0.684638 |
| 3 2 | 1 1 | 25 | | 0.684638 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | -0.052801 |
| 4 1 1 1 | 2 6 3 3 | 18 60 | 16692 | 0.044590 |
| 4 2 1 2 | 3 15 1 1 | 3 96 | 19197 | 0.044590 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | -0.052801 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.195005
Printed all double excitations greater than 0.044421
*******************************************************************************
--------------------------
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= 0.992362
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8551179862 23.2689440684
2 0.8685598432 23.6347156025
3 0.9904962462 26.9527739137
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.251005662441784
@@ 4 2 -107.237563805485024
@@ 4 3 -107.115627402485742
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.2689 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4112 %
Double Excitation Contribution (+/-): 0.3992 % / 1.1896 %
||T1||/||T2|| : 7.8702
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 | | 0.693447 |
| 3 2 | 1 1 | 25 | | 0.693447 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.027201 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | 0.027201 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.198405
Printed all double excitations greater than 0.025210
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.6347 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2920 %
Double Excitation Contribution (+/-): 0.4142 % / 1.2938 %
||T1||/||T2|| : 7.5860
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 | | -0.696958 |
| 3 2 | 1 1 | 25 | | 0.696958 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.027591 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | -0.027591 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.198285
Printed all double excitations greater than 0.026138
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.9528 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3367 %
Double Excitation Contribution (+/-): 0.3241 % / 1.3392 %
||T1||/||T2|| : 7.6891
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 | | 0.981938 |
+-----------------------------------------------------------------------------+
| 8 1 5 1 | 5 12 2 2 | 67 39 | (-) 15271 | 0.030415 |
| 8 1 1 5 | 6 10 3 2 | 22 153 | (-) 48196 | 0.030565 |
| 8 1 1 5 | 8 11 1 2 | 8 154 | (-) 48254 | 0.026642 |
| 7 1 2 5 | 14 10 1 2 | 38 153 | (-) 48212 | 0.030565 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.198330
Printed all double excitations greater than 0.025794
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= 0.990496
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.855114 23.268837
2 0.868556 23.634606
3 0.990493 26.952689
Converged root to diff. 0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -107.115630528230113
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.2688 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4112 %
Double Excitation Contribution (+/-): 0.3992 % / 1.1896 %
||T1||/||T2|| : 7.8702
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 | | 0.693447 |
| 3 2 | 1 1 | 25 | | 0.693447 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.027201 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | 0.027201 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.198405
Printed all double excitations greater than 0.025210
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.6346 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2920 %
Double Excitation Contribution (+/-): 0.4142 % / 1.2938 %
||T1||/||T2|| : 7.5860
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 | | -0.696958 |
| 3 2 | 1 1 | 25 | | 0.696958 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.027591 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | -0.027591 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.198285
Printed all double excitations greater than 0.026138
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.9527 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3367 %
Double Excitation Contribution (+/-): 0.3241 % / 1.3392 %
||T1||/||T2|| : 7.6891
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 | | 0.981938 |
+-----------------------------------------------------------------------------+
| 8 1 5 1 | 5 12 2 2 | 67 39 | (-) 15271 | 0.030415 |
| 8 1 1 5 | 6 10 3 2 | 22 153 | (-) 48196 | 0.030565 |
| 8 1 1 5 | 8 11 1 2 | 8 154 | (-) 48254 | 0.026642 |
| 7 1 2 5 | 14 10 1 2 | 38 153 | (-) 48212 | 0.030565 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.198330
Printed all double excitations greater than 0.025794
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= 0.868556
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.855169 23.270340
2 0.868633 23.636695
Converged root to diff. -0.000077 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -107.237491048853187
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.2703 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4300 %
Double Excitation Contribution (+/-): 0.3938 % / 1.1762 %
||T1||/||T2|| : 7.9179
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 | | 0.693511 |
| 3 2 | 1 1 | 25 | | 0.693511 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.026932 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | 0.026932 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.198424
Printed all double excitations greater than 0.025060
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.6367 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3126 %
Double Excitation Contribution (+/-): 0.4086 % / 1.2788 %
||T1||/||T2|| : 7.6330
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 | | -0.697033 |
| 3 2 | 1 1 | 25 | | 0.697033 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.027314 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | -0.027314 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.198305
Printed all double excitations greater than 0.025980
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.855169
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.855176 23.270520
Converged root to diff. -0.000007 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -107.250947731620684
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.2705 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4317 %
Double Excitation Contribution (+/-): 0.3933 % / 1.1750 %
||T1||/||T2|| : 7.9224
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 | | 0.693517 |
| 3 2 | 1 1 | 25 | | 0.693517 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.026911 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | 0.026911 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.198426
Printed all double excitations greater than 0.025046
*******************************************************************************
--------------------------
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= 0.714053
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5984228218 16.2839133252
2 0.6346299847 17.2691603454
3 0.7123994077 19.3853739938
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -107.507700826838857
@@ 5 2 -107.471493663961368
@@ 5 3 -107.393724240984341
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.2839 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5746 %
Double Excitation Contribution : 5.4254 %
||T1||/||T2|| : 4.1752
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 | | 0.864475 |
| 5 1 | 1 3 | 57 | | -0.407928 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | 0.059978 |
| 5 5 1 5 | 23 3 2 2 | 51 142 | 24021 | 0.068862 |
| 1 5 5 5 | 20 2 1 2 | 136 141 | 23936 | -0.109114 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.194499
Printed all double excitations greater than 0.046585
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2692 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7767 %
Double Excitation Contribution : 6.2233 %
||T1||/||T2|| : 3.8819
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 | | 0.388309 |
| 1 5 | 2 2 | 145 | | -0.355378 |
| 5 1 | 1 3 | 57 | | 0.806999 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | -0.065282 |
| 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.082343 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | 14335 | -0.054725 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | 17007 | -0.054725 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.193677
Printed all double excitations greater than 0.049893
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.3854 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2880 %
Double Excitation Contribution : 5.7120 %
||T1||/||T2|| : 4.0629
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 | | 0.898140 |
| 5 1 | 1 3 | 57 | | 0.309339 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 25 3 1 1 | 141 84 | 14251 | -0.058511 |
| 6 3 2 3 | 9 4 1 1 | 93 100 | 16923 | -0.058511 |
| 5 5 1 5 | 20 4 2 2 | 48 143 | 24188 | 0.086493 |
| 1 5 5 5 | 21 2 1 2 | 137 141 | 23937 | -0.051829 |
| 1 5 5 5 | 17 3 1 2 | 133 142 | 24103 | -0.068621 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9613
Printed all single excitations greater than 0.194204
Printed all double excitations greater than 0.047800
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= 0.712399
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.598423 16.283909
2 0.634629 17.269134
3 0.712398 19.385348
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -107.393725194934618
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.2839 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5752 %
Double Excitation Contribution : 5.4248 %
||T1||/||T2|| : 4.1754
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 | | 0.864481 |
| 5 1 | 1 3 | 57 | | -0.407924 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | 0.059973 |
| 5 5 1 5 | 23 3 2 2 | 51 142 | 24021 | 0.068860 |
| 1 5 5 5 | 20 2 1 2 | 136 141 | 23936 | -0.109106 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.194500
Printed all double excitations greater than 0.046583
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2691 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7767 %
Double Excitation Contribution : 6.2233 %
||T1||/||T2|| : 3.8819
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 | | 0.388307 |
| 1 5 | 2 2 | 145 | | -0.355377 |
| 5 1 | 1 3 | 57 | | 0.807000 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | -0.065282 |
| 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.082343 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | 14335 | -0.054725 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | 17007 | -0.054725 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.193677
Printed all double excitations greater than 0.049893
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.3853 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2880 %
Double Excitation Contribution : 5.7120 %
||T1||/||T2|| : 4.0629
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 | | 0.898140 |
| 5 1 | 1 3 | 57 | | 0.309339 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 25 3 1 1 | 141 84 | 14251 | -0.058511 |
| 6 3 2 3 | 9 4 1 1 | 93 100 | 16923 | -0.058511 |
| 5 5 1 5 | 20 4 2 2 | 48 143 | 24188 | 0.086494 |
| 1 5 5 5 | 21 2 1 2 | 137 141 | 23937 | -0.051829 |
| 1 5 5 5 | 17 3 1 2 | 133 142 | 24103 | -0.068621 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9613
Printed all single excitations greater than 0.194204
Printed all double excitations greater than 0.047800
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= 0.634629
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.598443 16.284457
2 0.634654 17.269813
Converged root to diff. -0.000025 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -107.471469677466928
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.2845 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6014 %
Double Excitation Contribution : 5.3986 %
||T1||/||T2|| : 4.1861
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 | | 0.864585 |
| 5 1 | 1 3 | 57 | | -0.408053 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | 0.059799 |
| 5 5 1 5 | 23 3 2 2 | 51 142 | 24021 | 0.068682 |
| 1 5 5 5 | 20 2 1 2 | 136 141 | 23936 | -0.108677 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.194526
Printed all double excitations greater than 0.046470
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2698 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8151 %
Double Excitation Contribution : 6.1849 %
||T1||/||T2|| : 3.8947
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 | | 0.388374 |
| 1 5 | 2 2 | 145 | | -0.355460 |
| 5 1 | 1 3 | 57 | | 0.807169 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | -0.064921 |
| 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.081960 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | 14335 | -0.054600 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | 17007 | -0.054600 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.193716
Printed all double excitations greater than 0.049739
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.598443
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.598452 16.284712
Converged root to diff. -0.000009 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -107.507671472733023
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.2847 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6135 %
Double Excitation Contribution : 5.3865 %
||T1||/||T2|| : 4.1910
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 | | 0.864649 |
| 5 1 | 1 3 | 57 | | -0.408074 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | 0.059711 |
| 5 5 1 5 | 23 3 2 2 | 51 142 | 24021 | 0.068602 |
| 1 5 5 5 | 20 2 1 2 | 136 141 | 23936 | -0.108485 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.194539
Printed all double excitations greater than 0.046418
*******************************************************************************
--------------------------
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= 0.706103
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5561573078 15.1338101841
2 0.6301134903 17.1462602816
3 0.7045684149 19.1722818394
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -107.549966340867442
@@ 5 2 -107.476010158336422
@@ 5 3 -107.401555233804842
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.1338 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0469 %
Double Excitation Contribution (+/-): 0.1931 % / 0.7599 %
||T1||/||T2|| : 10.1943
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 | | 0.839355 |
| 5 1 | 1 3 | 57 | | -0.499073 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.020858 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.020858 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.199045
Printed all double excitations greater than 0.019525
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1463 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1525 %
Double Excitation Contribution (+/-): 0.3848 % / 1.4627 %
||T1||/||T2|| : 7.2889
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 | | 0.476786 |
| 1 5 | 2 2 | 145 | | -0.428683 |
| 5 1 | 1 3 | 57 | | 0.746316 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | 0.037481 |
| 5 5 1 5 | 23 3 2 2 | 51 142 | (-) 24021 | -0.032257 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.198144
Printed all double excitations greater than 0.027184
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.1723 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2172 %
Double Excitation Contribution (+/-): 0.3713 % / 1.4116 %
||T1||/||T2|| : 7.4223
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 | | 0.886061 |
| 5 1 | 1 3 | 57 | | 0.379822 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 25 3 1 1 | 141 84 | (-) 14251 | -0.028893 |
| 6 3 2 3 | 9 4 1 1 | 93 100 | (-) 16923 | -0.028893 |
| 1 5 5 5 | 17 3 1 2 | 133 142 | (-) 24103 | 0.042971 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.198209
Printed all double excitations greater than 0.026705
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= 0.704568
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.556155 15.133759
2 0.630109 17.146150
3 0.704565 19.172182
Converged root to diff. 0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -107.401558909539020
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.1338 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0469 %
Double Excitation Contribution (+/-): 0.1931 % / 0.7599 %
||T1||/||T2|| : 10.1943
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 | | 0.839355 |
| 5 1 | 1 3 | 57 | | -0.499074 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.020858 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.020858 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.199045
Printed all double excitations greater than 0.019525
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1462 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1525 %
Double Excitation Contribution (+/-): 0.3848 % / 1.4627 %
||T1||/||T2|| : 7.2889
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 | | 0.476789 |
| 1 5 | 2 2 | 145 | | -0.428671 |
| 5 1 | 1 3 | 57 | | 0.746321 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | 0.037481 |
| 5 5 1 5 | 23 3 2 2 | 51 142 | (-) 24021 | -0.032258 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.198144
Printed all double excitations greater than 0.027184
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.1722 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2172 %
Double Excitation Contribution (+/-): 0.3713 % / 1.4116 %
||T1||/||T2|| : 7.4223
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 | | 0.886066 |
| 5 1 | 1 3 | 57 | | 0.379812 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 25 3 1 1 | 141 84 | (-) 14251 | -0.028893 |
| 6 3 2 3 | 9 4 1 1 | 93 100 | (-) 16923 | -0.028893 |
| 1 5 5 5 | 17 3 1 2 | 133 142 | (-) 24103 | 0.042971 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.198209
Printed all double excitations greater than 0.026704
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= 0.630109
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.556141 15.133372
2 0.630111 17.146205
Converged root to diff. -0.000002 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -107.476012174993116
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.1334 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0508 %
Double Excitation Contribution (+/-): 0.1923 % / 0.7569 %
||T1||/||T2|| : 10.2154
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 | | 0.839319 |
| 5 1 | 1 3 | 57 | | -0.499180 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.020822 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.020822 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.199049
Printed all double excitations greater than 0.019485
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1462 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1633 %
Double Excitation Contribution (+/-): 0.3824 % / 1.4543 %
||T1||/||T2|| : 7.3106
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 | | 0.476958 |
| 1 5 | 2 2 | 145 | | -0.428645 |
| 5 1 | 1 3 | 57 | | 0.746304 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | 0.037270 |
| 5 5 1 5 | 23 3 2 2 | 51 142 | (-) 24021 | -0.032109 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.198155
Printed all double excitations greater than 0.027105
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.556141
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.556129 15.133038
Converged root to diff. 0.000012 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -107.549994723706178
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.1330 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0545 %
Double Excitation Contribution (+/-): 0.1915 % / 0.7541 %
||T1||/||T2|| : 10.2352
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 | | 0.839331 |
| 5 1 | 1 3 | 57 | | -0.499204 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.020788 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.020788 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.199052
Printed all double excitations greater than 0.019448
*******************************************************************************
--------------------------
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= 0.890606
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5892234390 16.0335853851
2 0.6206975334 16.8900390589
3 0.8854280704 24.0937234135
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -107.516900209646479
@@ 6 2 -107.485426115303000
@@ 6 3 -107.220695578296514
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0336 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3374 %
Double Excitation Contribution : 5.6626 %
||T1||/||T2|| : 4.0816
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 | | 0.651941 |
| 6 1 | 1 3 | 33 | | 0.694557 |
+-----------------------------------------------------------------------------+
| 1 6 5 5 | 17 15 1 1 | 133 95 | 16113 | -0.063968 |
| 5 5 2 5 | 10 7 1 2 | 58 146 | 35628 | -0.057701 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9565
Printed all single excitations greater than 0.194255
Printed all double excitations greater than 0.047593
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8900 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8471 %
Double Excitation Contribution : 5.1529 %
||T1||/||T2|| : 4.2903
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 | | 0.714600 |
| 6 1 | 1 3 | 33 | | -0.617981 |
| 6 1 | 2 3 | 34 | | 0.217100 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 3 12 2 1 | 31 57 | 9551 | -0.046237 |
| 6 1 2 2 | 13 12 1 1 | 97 57 | 9617 | 0.050527 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | -0.055630 |
| 1 1 5 2 | 7 22 1 1 | 123 67 | 11343 | -0.046874 |
| 6 1 1 1 | 9 21 3 2 | 41 48 | 24439 | 0.048280 |
| 6 5 1 5 | 13 8 2 2 | 29 147 | 35713 | 0.046949 |
| 5 5 2 5 | 10 7 1 2 | 58 146 | 35628 | -0.053692 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.194779
Printed all double excitations greater than 0.045400
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.0937 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3063 %
Double Excitation Contribution : 5.6937 %
||T1||/||T2|| : 4.0698
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 49 | | 0.955541 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.048192 |
| 6 1 1 1 | 4 18 1 3 | 4 72 | 27138 | -0.058850 |
| 6 1 1 1 | 3 18 2 3 | 19 72 | 27153 | -0.051256 |
| 5 1 2 1 | 14 18 1 3 | 62 72 | 27196 | 0.082618 |
| 5 1 2 1 | 16 18 1 3 | 64 72 | 27198 | 0.053637 |
| 2 1 5 1 | 7 17 1 3 | 91 71 | 27111 | -0.074423 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.194223
Printed all double excitations greater than 0.047723
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= 0.885428
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.589221 16.033518
2 0.620695 16.889966
3 0.885433 24.093852
Converged root to diff. -0.000005 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -107.220690847982752
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0335 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3374 %
Double Excitation Contribution : 5.6626 %
||T1||/||T2|| : 4.0816
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 | | 0.651947 |
| 6 1 | 1 3 | 33 | | 0.694552 |
+-----------------------------------------------------------------------------+
| 1 6 5 5 | 17 15 1 1 | 133 95 | 16113 | -0.063968 |
| 5 5 2 5 | 10 7 1 2 | 58 146 | 35628 | -0.057702 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9565
Printed all single excitations greater than 0.194255
Printed all double excitations greater than 0.047592
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8900 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8471 %
Double Excitation Contribution : 5.1529 %
||T1||/||T2|| : 4.2903
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 | | 0.714600 |
| 6 1 | 1 3 | 33 | | -0.617982 |
| 6 1 | 2 3 | 34 | | 0.217100 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 3 12 2 1 | 31 57 | 9551 | -0.046237 |
| 6 1 2 2 | 13 12 1 1 | 97 57 | 9617 | 0.050528 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | -0.055629 |
| 1 1 5 2 | 7 22 1 1 | 123 67 | 11343 | -0.046874 |
| 6 1 1 1 | 9 21 3 2 | 41 48 | 24439 | 0.048279 |
| 6 5 1 5 | 13 8 2 2 | 29 147 | 35713 | 0.046950 |
| 5 5 2 5 | 10 7 1 2 | 58 146 | 35628 | -0.053692 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.194779
Printed all double excitations greater than 0.045400
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.0939 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3088 %
Double Excitation Contribution : 5.6912 %
||T1||/||T2|| : 4.0707
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 49 | | 0.955553 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.048182 |
| 6 1 1 1 | 4 18 1 3 | 4 72 | 27138 | -0.058831 |
| 6 1 1 1 | 3 18 2 3 | 19 72 | 27153 | -0.051238 |
| 5 1 2 1 | 14 18 1 3 | 62 72 | 27196 | 0.082588 |
| 5 1 2 1 | 16 18 1 3 | 64 72 | 27198 | 0.053628 |
| 2 1 5 1 | 7 17 1 3 | 91 71 | 27111 | -0.074395 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.194225
Printed all double excitations greater than 0.047712
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= 0.620695
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.589231 16.033790
2 0.620727 16.890850
Converged root to diff. -0.000033 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -107.485396303645899
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0338 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4304 %
Double Excitation Contribution : 5.5696 %
||T1||/||T2|| : 4.1176
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 | | 0.652970 |
| 6 1 | 1 3 | 33 | | 0.694305 |
+-----------------------------------------------------------------------------+
| 1 6 5 5 | 17 15 1 1 | 133 95 | 16113 | -0.063255 |
| 5 5 2 5 | 10 7 1 2 | 58 146 | 35628 | -0.056854 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9569
Printed all single excitations greater than 0.194351
Printed all double excitations greater than 0.047200
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8909 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9435 %
Double Excitation Contribution : 5.0565 %
||T1||/||T2|| : 4.3332
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 | | 0.714548 |
| 6 1 | 1 3 | 33 | | -0.618771 |
| 6 1 | 2 3 | 34 | | 0.217231 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 3 12 2 1 | 31 57 | 9551 | -0.045858 |
| 6 1 2 2 | 13 12 1 1 | 97 57 | 9617 | 0.050212 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | -0.055027 |
| 1 1 5 2 | 7 22 1 1 | 123 67 | 11343 | -0.046475 |
| 6 1 1 1 | 9 21 3 2 | 41 48 | 24439 | 0.047373 |
| 6 5 1 5 | 13 8 2 2 | 29 147 | 35713 | 0.046178 |
| 5 5 2 5 | 10 7 1 2 | 58 146 | 35628 | -0.052641 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.194878
Printed all double excitations greater than 0.044974
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.589231
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.589233 16.033844
Converged root to diff. -0.000002 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -107.516890696626447
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0338 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4399 %
Double Excitation Contribution : 5.5601 %
||T1||/||T2|| : 4.1213
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 | | 0.653012 |
| 6 1 | 1 3 | 33 | | 0.694334 |
+-----------------------------------------------------------------------------+
| 1 6 5 5 | 17 15 1 1 | 133 95 | 16113 | -0.063179 |
| 5 5 2 5 | 10 7 1 2 | 58 146 | 35628 | -0.056763 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9569
Printed all single excitations greater than 0.194360
Printed all double excitations greater than 0.047160
*******************************************************************************
--------------------------
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= 0.880757
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5549837640 15.1018764338
2 0.6071042489 16.5201469736
3 0.8764769823 23.8501519165
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -107.551139884634438
@@ 6 2 -107.499019399735488
@@ 6 3 -107.229646666383928
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.1019 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7565 %
Double Excitation Contribution (+/-): 0.2492 % / 0.9943 %
||T1||/||T2|| : 8.9118
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 | | 0.276596 |
| 6 1 | 1 3 | 33 | | 0.885652 |
| 6 1 | 2 3 | 34 | | -0.340842 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 19 23 1 1 | 19 68 | (-) 11409 | -0.027735 |
| 6 1 2 2 | 13 12 1 1 | 97 57 | (-) 9617 | -0.023085 |
| 6 1 1 1 | 9 21 3 2 | 41 48 | (-) 24439 | 0.027739 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.198753
Printed all double excitations greater than 0.022302
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5201 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4701 %
Double Excitation Contribution (+/-): 0.2646 % / 1.2653 %
||T1||/||T2|| : 8.0226
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 | | 0.944833 |
| 6 1 | 1 3 | 33 | | -0.231747 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 3 12 2 1 | 31 57 | (-) 9551 | -0.029262 |
| 1 1 5 2 | 7 22 1 1 | 123 67 | (-) 11343 | -0.029415 |
| 6 5 1 5 | 13 8 2 2 | 29 147 | (-) 35713 | -0.026281 |
| 5 5 2 5 | 10 7 1 2 | 58 146 | (-) 35628 | 0.043721 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.198464
Printed all double excitations greater than 0.024738
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.8502 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2038 %
Double Excitation Contribution (+/-): 0.4472 % / 1.3489 %
||T1||/||T2|| : 7.3942
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 49 | | 0.880562 |
| 6 1 | 2 3 | 34 | | -0.391444 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 12 22 1 2 | 12 49 | (-) 24524 | 0.038099 |
| 6 1 1 1 | 4 18 1 3 | 4 72 | (-) 27138 | 0.027309 |
| 5 1 2 1 | 14 18 1 3 | 62 72 | (-) 27196 | -0.029617 |
| 2 1 5 1 | 7 17 1 3 | 91 71 | (+) 27111 | -0.029163 |
| 2 1 5 1 | 7 17 1 3 | 91 71 | (-) 27111 | 0.035311 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.198196
Printed all double excitations greater than 0.026804
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= 0.876477
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.554977 15.101697
2 0.607095 16.519909
3 0.876467 23.849891
Converged root to diff. 0.000010 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -107.229656249985524
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.1017 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7565 %
Double Excitation Contribution (+/-): 0.2492 % / 0.9943 %
||T1||/||T2|| : 8.9118
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 | | 0.276598 |
| 6 1 | 1 3 | 33 | | 0.885653 |
| 6 1 | 2 3 | 34 | | -0.340840 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 19 23 1 1 | 19 68 | (-) 11409 | -0.027735 |
| 6 1 2 2 | 13 12 1 1 | 97 57 | (-) 9617 | -0.023085 |
| 6 1 1 1 | 9 21 3 2 | 41 48 | (-) 24439 | 0.027739 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.198753
Printed all double excitations greater than 0.022302
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5199 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4701 %
Double Excitation Contribution (+/-): 0.2646 % / 1.2653 %
||T1||/||T2|| : 8.0226
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 | | 0.944828 |
| 6 1 | 1 3 | 33 | | -0.231765 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 3 12 2 1 | 31 57 | (-) 9551 | -0.029262 |
| 1 1 5 2 | 7 22 1 1 | 123 67 | (-) 11343 | -0.029414 |
| 6 5 1 5 | 13 8 2 2 | 29 147 | (-) 35713 | -0.026281 |
| 5 5 2 5 | 10 7 1 2 | 58 146 | (-) 35628 | 0.043721 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.198464
Printed all double excitations greater than 0.024738
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.8499 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2038 %
Double Excitation Contribution (+/-): 0.4472 % / 1.3489 %
||T1||/||T2|| : 7.3942
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 49 | | 0.880563 |
| 6 1 | 2 3 | 34 | | -0.391448 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 12 22 1 2 | 12 49 | (-) 24524 | 0.038098 |
| 6 1 1 1 | 4 18 1 3 | 4 72 | (-) 27138 | 0.027309 |
| 5 1 2 1 | 14 18 1 3 | 62 72 | (-) 27196 | -0.029617 |
| 2 1 5 1 | 7 17 1 3 | 91 71 | (+) 27111 | -0.029163 |
| 2 1 5 1 | 7 17 1 3 | 91 71 | (-) 27111 | 0.035311 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.198196
Printed all double excitations greater than 0.026804
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= 0.607095
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.554982 15.101818
2 0.607089 16.519745
Converged root to diff. 0.000006 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -107.499034181570607
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.1018 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7756 %
Double Excitation Contribution (+/-): 0.2453 % / 0.9791 %
||T1||/||T2|| : 8.9817
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 | | 0.277479 |
| 6 1 | 1 3 | 33 | | 0.885623 |
| 6 1 | 2 3 | 34 | | -0.340485 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 19 23 1 1 | 19 68 | (-) 11409 | -0.027547 |
| 6 1 2 2 | 13 12 1 1 | 97 57 | (-) 9617 | -0.022938 |
| 6 1 1 1 | 9 21 3 2 | 41 48 | (-) 24439 | 0.027228 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.198772
Printed all double excitations greater than 0.022131
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5197 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4988 %
Double Excitation Contribution (+/-): 0.2600 % / 1.2412 %
||T1||/||T2|| : 8.1001
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 | | 0.944495 |
| 6 1 | 1 3 | 33 | | -0.233392 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 3 12 2 1 | 31 57 | (-) 9551 | -0.029033 |
| 1 1 5 2 | 7 22 1 1 | 123 67 | (-) 11343 | -0.029172 |
| 6 5 1 5 | 13 8 2 2 | 29 147 | (-) 35713 | -0.025834 |
| 5 5 2 5 | 10 7 1 2 | 58 146 | (-) 35628 | 0.042960 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.198493
Printed all double excitations greater than 0.024505
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.554982
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.554983 15.101848
Converged root to diff. -0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -107.551140931741443
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.1018 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7784 %
Double Excitation Contribution (+/-): 0.2447 % / 0.9770 %
||T1||/||T2|| : 8.9922
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 | | 0.277477 |
| 6 1 | 1 3 | 33 | | 0.885658 |
| 6 1 | 2 3 | 34 | | -0.340445 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 19 23 1 1 | 19 68 | (-) 11409 | -0.027522 |
| 6 1 2 2 | 13 12 1 1 | 97 57 | (-) 9617 | -0.022916 |
| 6 1 1 1 | 9 21 3 2 | 41 48 | (-) 24439 | 0.027160 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.198775
Printed all double excitations greater than 0.022105
*******************************************************************************
--------------------------
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= 0.890606
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5892234390 16.0335853851
2 0.6206975334 16.8900390589
3 0.8854280704 24.0937234135
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -107.516900209646337
@@ 7 2 -107.485426115302843
@@ 7 3 -107.220695578296599
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0336 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3374 %
Double Excitation Contribution : 5.6626 %
||T1||/||T2|| : 4.0816
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 | | 0.651941 |
| 7 1 | 1 3 | 33 | | 0.694557 |
+-----------------------------------------------------------------------------+
| 1 7 5 5 | 17 15 1 1 | 133 95 | 16113 | -0.063968 |
| 5 5 3 5 | 2 7 1 2 | 58 146 | 43608 | -0.057701 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9565
Printed all single excitations greater than 0.194255
Printed all double excitations greater than 0.047593
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8900 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8471 %
Double Excitation Contribution : 5.1529 %
||T1||/||T2|| : 4.2903
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 | | 0.714600 |
| 7 1 | 1 3 | 33 | | -0.617981 |
| 7 1 | 2 3 | 34 | | 0.217100 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 4 2 1 | 31 57 | 9551 | -0.046874 |
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | -0.055630 |
| 5 1 1 3 | 19 15 1 1 | 19 68 | 11409 | 0.050527 |
| 1 1 5 3 | 7 14 1 1 | 123 67 | 11343 | -0.046237 |
| 7 1 1 1 | 9 21 3 2 | 41 48 | 32419 | 0.048280 |
| 7 5 1 5 | 13 8 2 2 | 29 147 | 43693 | 0.046949 |
| 5 5 3 5 | 2 7 1 2 | 58 146 | 43608 | -0.053692 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.194779
Printed all double excitations greater than 0.045400
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.0937 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3063 %
Double Excitation Contribution : 5.6937 %
||T1||/||T2|| : 4.0698
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 57 | | 0.955541 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.048192 |
| 7 2 1 2 | 14 3 2 1 | 30 84 | 36512 | 0.082618 |
| 7 2 1 2 | 16 3 2 1 | 32 84 | 36514 | 0.053637 |
| 5 2 3 2 | 3 2 1 1 | 59 83 | 36427 | -0.074423 |
| 3 2 5 2 | 2 2 1 1 | 86 83 | 36454 | -0.051256 |
| 3 2 5 2 | 2 2 2 1 | 101 83 | 36469 | -0.058850 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.194223
Printed all double excitations greater than 0.047723
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= 0.885428
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.589221 16.033518
2 0.620695 16.889966
3 0.885433 24.093852
Converged root to diff. -0.000005 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -107.220690847982908
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0335 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3374 %
Double Excitation Contribution : 5.6626 %
||T1||/||T2|| : 4.0816
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 | | 0.651947 |
| 7 1 | 1 3 | 33 | | 0.694552 |
+-----------------------------------------------------------------------------+
| 1 7 5 5 | 17 15 1 1 | 133 95 | 16113 | -0.063968 |
| 5 5 3 5 | 2 7 1 2 | 58 146 | 43608 | -0.057702 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9565
Printed all single excitations greater than 0.194255
Printed all double excitations greater than 0.047592
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8900 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8471 %
Double Excitation Contribution : 5.1529 %
||T1||/||T2|| : 4.2903
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 | | 0.714600 |
| 7 1 | 1 3 | 33 | | -0.617982 |
| 7 1 | 2 3 | 34 | | 0.217100 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 4 2 1 | 31 57 | 9551 | -0.046874 |
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | -0.055629 |
| 5 1 1 3 | 19 15 1 1 | 19 68 | 11409 | 0.050528 |
| 1 1 5 3 | 7 14 1 1 | 123 67 | 11343 | -0.046237 |
| 7 1 1 1 | 9 21 3 2 | 41 48 | 32419 | 0.048279 |
| 7 5 1 5 | 13 8 2 2 | 29 147 | 43693 | 0.046950 |
| 5 5 3 5 | 2 7 1 2 | 58 146 | 43608 | -0.053692 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.194779
Printed all double excitations greater than 0.045400
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.0939 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3088 %
Double Excitation Contribution : 5.6912 %
||T1||/||T2|| : 4.0707
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 57 | | 0.955553 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.048182 |
| 7 2 1 2 | 14 3 2 1 | 30 84 | 36512 | 0.082588 |
| 7 2 1 2 | 16 3 2 1 | 32 84 | 36514 | 0.053628 |
| 5 2 3 2 | 3 2 1 1 | 59 83 | 36427 | -0.074395 |
| 3 2 5 2 | 2 2 1 1 | 86 83 | 36454 | -0.051238 |
| 3 2 5 2 | 2 2 2 1 | 101 83 | 36469 | -0.058831 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.194225
Printed all double excitations greater than 0.047712
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= 0.620695
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.589231 16.033790
2 0.620727 16.890850
Converged root to diff. -0.000033 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -107.485396303645729
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0338 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4304 %
Double Excitation Contribution : 5.5696 %
||T1||/||T2|| : 4.1176
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 | | 0.652970 |
| 7 1 | 1 3 | 33 | | 0.694305 |
+-----------------------------------------------------------------------------+
| 1 7 5 5 | 17 15 1 1 | 133 95 | 16113 | -0.063255 |
| 5 5 3 5 | 2 7 1 2 | 58 146 | 43608 | -0.056854 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9569
Printed all single excitations greater than 0.194351
Printed all double excitations greater than 0.047200
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8909 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9435 %
Double Excitation Contribution : 5.0565 %
||T1||/||T2|| : 4.3332
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 | | 0.714548 |
| 7 1 | 1 3 | 33 | | -0.618771 |
| 7 1 | 2 3 | 34 | | 0.217231 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 4 2 1 | 31 57 | 9551 | -0.046475 |
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | -0.055027 |
| 5 1 1 3 | 19 15 1 1 | 19 68 | 11409 | 0.050212 |
| 1 1 5 3 | 7 14 1 1 | 123 67 | 11343 | -0.045858 |
| 7 1 1 1 | 9 21 3 2 | 41 48 | 32419 | 0.047373 |
| 7 5 1 5 | 13 8 2 2 | 29 147 | 43693 | 0.046178 |
| 5 5 3 5 | 2 7 1 2 | 58 146 | 43608 | -0.052641 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.194878
Printed all double excitations greater than 0.044974
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.589231
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.589233 16.033844
Converged root to diff. -0.000002 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -107.516890696626305
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0338 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4399 %
Double Excitation Contribution : 5.5601 %
||T1||/||T2|| : 4.1213
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 | | 0.653012 |
| 7 1 | 1 3 | 33 | | 0.694334 |
+-----------------------------------------------------------------------------+
| 1 7 5 5 | 17 15 1 1 | 133 95 | 16113 | -0.063179 |
| 5 5 3 5 | 2 7 1 2 | 58 146 | 43608 | -0.056763 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9569
Printed all single excitations greater than 0.194360
Printed all double excitations greater than 0.047160
*******************************************************************************
--------------------------
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= 0.880757
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5549837640 15.1018764338
2 0.6071042489 16.5201469736
3 0.8764769823 23.8501519165
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -107.551139884634395
@@ 7 2 -107.499019399735232
@@ 7 3 -107.229646666383829
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.1019 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7565 %
Double Excitation Contribution (+/-): 0.2492 % / 0.9943 %
||T1||/||T2|| : 8.9118
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 | | 0.276596 |
| 7 1 | 1 3 | 33 | | 0.885652 |
| 7 1 | 2 3 | 34 | | -0.340842 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 19 15 1 1 | 19 68 | (-) 11409 | -0.023085 |
| 6 1 2 3 | 13 4 1 1 | 97 57 | (-) 9617 | -0.027735 |
| 7 1 1 1 | 9 21 3 2 | 41 48 | (-) 32419 | 0.027739 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.198753
Printed all double excitations greater than 0.022302
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5201 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4701 %
Double Excitation Contribution (+/-): 0.2646 % / 1.2653 %
||T1||/||T2|| : 8.0226
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 | | 0.944833 |
| 7 1 | 1 3 | 33 | | -0.231747 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 4 2 1 | 31 57 | (-) 9551 | -0.029415 |
| 1 1 5 3 | 7 14 1 1 | 123 67 | (-) 11343 | -0.029262 |
| 7 5 1 5 | 13 8 2 2 | 29 147 | (-) 43693 | -0.026281 |
| 5 5 3 5 | 2 7 1 2 | 58 146 | (-) 43608 | 0.043721 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.198464
Printed all double excitations greater than 0.024738
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.8502 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2038 %
Double Excitation Contribution (+/-): 0.4472 % / 1.3489 %
||T1||/||T2|| : 7.3942
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 57 | | 0.880562 |
| 7 1 | 2 3 | 34 | | -0.391444 |
+-----------------------------------------------------------------------------+
| 7 1 1 1 | 12 22 1 2 | 12 49 | (-) 32504 | 0.038099 |
| 7 2 1 2 | 14 3 2 1 | 30 84 | (-) 36512 | -0.029617 |
| 5 2 3 2 | 3 2 1 1 | 59 83 | (+) 36427 | -0.029163 |
| 5 2 3 2 | 3 2 1 1 | 59 83 | (-) 36427 | 0.035311 |
| 3 2 5 2 | 2 2 2 1 | 101 83 | (-) 36469 | 0.027309 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.198196
Printed all double excitations greater than 0.026804
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= 0.876477
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.554977 15.101697
2 0.607095 16.519909
3 0.876467 23.849891
Converged root to diff. 0.000010 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -107.229656249985368
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.1017 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7565 %
Double Excitation Contribution (+/-): 0.2492 % / 0.9943 %
||T1||/||T2|| : 8.9118
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 | | 0.276598 |
| 7 1 | 1 3 | 33 | | 0.885653 |
| 7 1 | 2 3 | 34 | | -0.340840 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 19 15 1 1 | 19 68 | (-) 11409 | -0.023085 |
| 6 1 2 3 | 13 4 1 1 | 97 57 | (-) 9617 | -0.027735 |
| 7 1 1 1 | 9 21 3 2 | 41 48 | (-) 32419 | 0.027739 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.198753
Printed all double excitations greater than 0.022302
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5199 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4701 %
Double Excitation Contribution (+/-): 0.2646 % / 1.2653 %
||T1||/||T2|| : 8.0226
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 | | 0.944828 |
| 7 1 | 1 3 | 33 | | -0.231765 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 4 2 1 | 31 57 | (-) 9551 | -0.029414 |
| 1 1 5 3 | 7 14 1 1 | 123 67 | (-) 11343 | -0.029262 |
| 7 5 1 5 | 13 8 2 2 | 29 147 | (-) 43693 | -0.026281 |
| 5 5 3 5 | 2 7 1 2 | 58 146 | (-) 43608 | 0.043721 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.198464
Printed all double excitations greater than 0.024738
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.8499 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2038 %
Double Excitation Contribution (+/-): 0.4472 % / 1.3489 %
||T1||/||T2|| : 7.3942
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 57 | | 0.880563 |
| 7 1 | 2 3 | 34 | | -0.391448 |
+-----------------------------------------------------------------------------+
| 7 1 1 1 | 12 22 1 2 | 12 49 | (-) 32504 | 0.038098 |
| 7 2 1 2 | 14 3 2 1 | 30 84 | (-) 36512 | -0.029617 |
| 5 2 3 2 | 3 2 1 1 | 59 83 | (+) 36427 | -0.029163 |
| 5 2 3 2 | 3 2 1 1 | 59 83 | (-) 36427 | 0.035311 |
| 3 2 5 2 | 2 2 2 1 | 101 83 | (-) 36469 | 0.027309 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.198196
Printed all double excitations greater than 0.026804
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= 0.607095
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.554982 15.101818
2 0.607089 16.519745
Converged root to diff. 0.000006 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -107.499034181570352
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.1018 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7756 %
Double Excitation Contribution (+/-): 0.2453 % / 0.9791 %
||T1||/||T2|| : 8.9817
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 | | 0.277479 |
| 7 1 | 1 3 | 33 | | 0.885623 |
| 7 1 | 2 3 | 34 | | -0.340485 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 19 15 1 1 | 19 68 | (-) 11409 | -0.022938 |
| 6 1 2 3 | 13 4 1 1 | 97 57 | (-) 9617 | -0.027547 |
| 7 1 1 1 | 9 21 3 2 | 41 48 | (-) 32419 | 0.027228 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.198772
Printed all double excitations greater than 0.022131
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5197 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4988 %
Double Excitation Contribution (+/-): 0.2600 % / 1.2412 %
||T1||/||T2|| : 8.1001
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 | | 0.944495 |
| 7 1 | 1 3 | 33 | | -0.233392 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 4 2 1 | 31 57 | (-) 9551 | -0.029172 |
| 1 1 5 3 | 7 14 1 1 | 123 67 | (-) 11343 | -0.029033 |
| 7 5 1 5 | 13 8 2 2 | 29 147 | (-) 43693 | -0.025834 |
| 5 5 3 5 | 2 7 1 2 | 58 146 | (-) 43608 | 0.042960 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.198493
Printed all double excitations greater than 0.024505
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.554982
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.554983 15.101848
Converged root to diff. -0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -107.551140931741415
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.1018 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7784 %
Double Excitation Contribution (+/-): 0.2447 % / 0.9770 %
||T1||/||T2|| : 8.9922
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 | | 0.277477 |
| 7 1 | 1 3 | 33 | | 0.885658 |
| 7 1 | 2 3 | 34 | | -0.340445 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 19 15 1 1 | 19 68 | (-) 11409 | -0.022916 |
| 6 1 2 3 | 13 4 1 1 | 97 57 | (-) 9617 | -0.027522 |
| 7 1 1 1 | 9 21 3 2 | 41 48 | (-) 32419 | 0.027160 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.198775
Printed all double excitations greater than 0.022105
*******************************************************************************
--------------------------
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= 0.984675
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8219055068 22.3651865298
2 0.8226978282 22.3867466910
3 0.9835404082 26.7634959322
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -107.284218141880771
@@ 8 2 -107.283425820512477
@@ 8 3 -107.122583240530602
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.3652 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4684 %
Double Excitation Contribution : 3.5316 %
||T1||/||T2|| : 5.2264
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 | | -0.645212 |
| 6 3 | 2 1 | 42 | | 0.252184 |
| 7 2 | 1 1 | 25 | | 0.645212 |
| 7 2 | 2 1 | 26 | | -0.252184 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 13 12 2 1 | 41 36 | 5991 | 0.009467 |
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | -0.008122 |
| 7 3 3 2 | 10 11 1 1 | 110 35 | 5890 | -0.008732 |
| 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | -0.011660 |
| 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | -0.007745 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | -0.009738 |
| 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | -0.007745 |
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | -0.008947 |
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | 0.008122 |
| 5 2 1 3 | 12 3 2 1 | 40 42 | 7010 | 0.008732 |
| 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | 0.011660 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | 0.009738 |
| 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | 0.007745 |
| 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | 0.007745 |
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | 0.008947 |
| 1 2 5 3 | 10 3 1 1 | 126 42 | 7096 | -0.009467 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | -0.014968 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | -0.014233 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | -0.014968 |
| 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | -0.014233 |
| 6 3 1 1 | 12 3 1 2 | 12 18 | 13850 | 0.007961 |
| 6 3 1 1 | 6 3 2 2 | 22 18 | 13860 | 0.007961 |
| 6 3 1 1 | 2 3 3 3 | 34 33 | 15582 | 0.017550 |
| 6 3 1 1 | 15 4 2 3 | 31 34 | 15693 | -0.017202 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | -0.009495 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | 0.017864 |
| 5 3 2 1 | 19 2 1 2 | 67 17 | 13791 | -0.007722 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | -0.015209 |
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | -0.015209 |
| 2 3 5 1 | 10 3 1 3 | 94 33 | 15642 | 0.010091 |
| 2 3 5 1 | 5 3 2 3 | 104 33 | 15652 | 0.010091 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | 17373 | 0.008668 |
| 2 4 5 2 | 14 4 2 1 | 113 49 | 17485 | 0.007657 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | 0.014191 |
| 2 4 5 2 | 11 6 2 1 | 110 51 | 17710 | -0.010850 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | 0.014191 |
| 5 1 2 3 | 12 23 1 1 | 60 76 | 20510 | -0.010850 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | 0.008661 |
| 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | -0.008661 |
| 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | -0.008656 |
| 6 7 1 5 | 5 7 1 2 | 5 103 | 23533 | -0.007805 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | -0.014968 |
| 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | -0.014233 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | 0.014968 |
| 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | 0.014233 |
| 7 2 1 1 | 14 3 1 2 | 14 18 | 26620 | 0.007961 |
| 7 2 1 1 | 7 3 3 2 | 39 18 | 26645 | -0.007961 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | 0.015209 |
| 7 2 1 1 | 2 3 3 3 | 34 33 | 28350 | -0.017550 |
| 7 2 1 1 | 7 4 1 3 | 7 34 | 28437 | -0.010091 |
| 7 2 1 1 | 15 4 2 3 | 31 34 | 28461 | 0.017202 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.009495 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | -0.017864 |
| 5 2 3 1 | 11 2 1 2 | 67 17 | 26559 | 0.007722 |
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | -0.015209 |
| 3 2 5 1 | 12 3 1 3 | 96 33 | 28412 | 0.010091 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | -0.014191 |
| 7 1 1 2 | 2 4 1 1 | 2 49 | 30142 | 0.010850 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | -0.008661 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | 31037 | -0.008668 |
| 3 1 5 2 | 13 12 1 1 | 97 57 | 31149 | -0.007657 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | 0.014191 |
| 3 1 5 2 | 10 14 1 1 | 94 59 | 31374 | -0.010850 |
| 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | -0.008661 |
| 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | 0.008656 |
| 7 6 1 5 | 5 7 1 2 | 5 103 | 36301 | 0.007805 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | -0.008122 |
| 8 1 1 1 | 7 3 1 3 | 7 57 | 41475 | -0.008871 |
| 8 1 1 1 | 2 3 2 3 | 10 57 | 41478 | -0.008732 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | -0.026676 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | 0.014789 |
| 8 1 1 1 | 3 4 1 3 | 3 58 | 41543 | 0.015107 |
| 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | 0.007745 |
| 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | -0.033362 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | -0.019517 |
| 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | -0.011660 |
| 7 1 2 1 | 10 3 1 3 | 34 57 | 41502 | 0.016499 |
| 7 1 2 1 | 11 3 1 3 | 35 57 | 41503 | 0.018950 |
| 7 1 2 1 | 12 3 1 3 | 36 57 | 41504 | -0.011638 |
| 7 1 2 1 | 14 3 1 3 | 38 57 | 41506 | 0.007586 |
| 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | 0.030653 |
| 6 1 3 1 | 5 4 1 3 | 45 58 | 41585 | 0.011115 |
| 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | 0.023602 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | 0.008947 |
| 6 1 3 1 | 9 4 1 3 | 49 58 | 41589 | 0.013518 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | -0.032971 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | 0.019924 |
| 4 1 5 1 | 4 3 1 3 | 60 57 | 41528 | 0.015612 |
| 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | -0.007745 |
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | 0.010274 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | -0.008122 |
| 8 2 1 2 | 7 13 2 1 | 15 94 | 44147 | 0.008871 |
| 8 2 1 2 | 2 13 3 1 | 18 94 | 44150 | -0.008732 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | 0.032971 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | -0.019924 |
| 8 2 1 2 | 3 14 2 1 | 11 95 | 44215 | -0.015612 |
| 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | 0.007745 |
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.010274 |
| 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | 0.033362 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | 0.019517 |
| 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | -0.011660 |
| 6 2 3 2 | 2 13 1 1 | 42 94 | 44174 | -0.016499 |
| 6 2 3 2 | 3 13 1 1 | 43 94 | 44175 | -0.018950 |
| 6 2 3 2 | 4 13 1 1 | 44 94 | 44176 | 0.011638 |
| 6 2 3 2 | 6 13 1 1 | 46 94 | 44178 | -0.007586 |
| 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | -0.030653 |
| 6 2 3 2 | 13 14 1 1 | 53 95 | 44257 | -0.011115 |
| 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | -0.023602 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | 0.008947 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | 0.026676 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | -0.014789 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | 44200 | -0.015107 |
| 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | -0.007745 |
| 4 2 5 2 | 1 14 1 1 | 57 95 | 44261 | -0.013518 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.196437
Printed all double excitations greater than 0.007517
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.3867 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2322 %
Double Excitation Contribution : 4.7678 %
||T1||/||T2|| : 4.4692
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 | | 0.646992 |
| 6 3 | 2 1 | 42 | | -0.235689 |
| 7 2 | 1 1 | 25 | | 0.646992 |
| 7 2 | 2 1 | 26 | | -0.235689 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.055591 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.055591 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.195174
Printed all double excitations greater than 0.043671
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.7635 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3367 %
Double Excitation Contribution : 5.6633 %
||T1||/||T2|| : 4.0814
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 | | 0.967657 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 17 12 1 1 | 17 36 | 5967 | -0.057679 |
| 1 2 5 3 | 1 3 1 1 | 117 42 | 7087 | -0.057679 |
| 1 8 5 5 | 24 5 2 1 | 167 59 | 10027 | -0.055671 |
| 8 5 1 5 | 7 11 2 2 | 15 150 | 48179 | -0.063382 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.194254
Printed all double excitations greater than 0.047595
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= 0.983540
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.821905 22.365179
2 0.822698 22.386753
3 0.983540 26.763497
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -107.122583211863557
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.3652 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4684 %
Double Excitation Contribution : 3.5316 %
||T1||/||T2|| : 5.2264
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 | | -0.645212 |
| 6 3 | 2 1 | 42 | | 0.252184 |
| 7 2 | 1 1 | 25 | | 0.645212 |
| 7 2 | 2 1 | 26 | | -0.252184 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 13 12 2 1 | 41 36 | 5991 | 0.009467 |
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | -0.008122 |
| 7 3 3 2 | 10 11 1 1 | 110 35 | 5890 | -0.008732 |
| 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | -0.011660 |
| 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | -0.007745 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | -0.009738 |
| 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | -0.007745 |
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | -0.008947 |
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | 0.008122 |
| 5 2 1 3 | 12 3 2 1 | 40 42 | 7010 | 0.008732 |
| 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | 0.011660 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | 0.009738 |
| 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | 0.007745 |
| 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | 0.007745 |
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | 0.008947 |
| 1 2 5 3 | 10 3 1 1 | 126 42 | 7096 | -0.009467 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | -0.014968 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | -0.014233 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | -0.014968 |
| 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | -0.014233 |
| 6 3 1 1 | 12 3 1 2 | 12 18 | 13850 | 0.007961 |
| 6 3 1 1 | 6 3 2 2 | 22 18 | 13860 | 0.007961 |
| 6 3 1 1 | 2 3 3 3 | 34 33 | 15582 | 0.017550 |
| 6 3 1 1 | 15 4 2 3 | 31 34 | 15693 | -0.017202 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | -0.009495 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | 0.017864 |
| 5 3 2 1 | 19 2 1 2 | 67 17 | 13791 | -0.007722 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | -0.015209 |
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | -0.015209 |
| 2 3 5 1 | 10 3 1 3 | 94 33 | 15642 | 0.010091 |
| 2 3 5 1 | 5 3 2 3 | 104 33 | 15652 | 0.010091 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | 17373 | 0.008668 |
| 2 4 5 2 | 14 4 2 1 | 113 49 | 17485 | 0.007657 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | 0.014191 |
| 2 4 5 2 | 11 6 2 1 | 110 51 | 17710 | -0.010850 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | 0.014191 |
| 5 1 2 3 | 12 23 1 1 | 60 76 | 20510 | -0.010850 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | 0.008661 |
| 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | -0.008661 |
| 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | -0.008656 |
| 6 7 1 5 | 5 7 1 2 | 5 103 | 23533 | -0.007805 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | -0.014968 |
| 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | -0.014233 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | 0.014968 |
| 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | 0.014233 |
| 7 2 1 1 | 14 3 1 2 | 14 18 | 26620 | 0.007961 |
| 7 2 1 1 | 7 3 3 2 | 39 18 | 26645 | -0.007961 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | 0.015209 |
| 7 2 1 1 | 2 3 3 3 | 34 33 | 28350 | -0.017550 |
| 7 2 1 1 | 7 4 1 3 | 7 34 | 28437 | -0.010091 |
| 7 2 1 1 | 15 4 2 3 | 31 34 | 28461 | 0.017202 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.009495 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | -0.017864 |
| 5 2 3 1 | 11 2 1 2 | 67 17 | 26559 | 0.007722 |
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | -0.015209 |
| 3 2 5 1 | 12 3 1 3 | 96 33 | 28412 | 0.010091 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | -0.014191 |
| 7 1 1 2 | 2 4 1 1 | 2 49 | 30142 | 0.010850 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | -0.008661 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | 31037 | -0.008668 |
| 3 1 5 2 | 13 12 1 1 | 97 57 | 31149 | -0.007657 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | 0.014191 |
| 3 1 5 2 | 10 14 1 1 | 94 59 | 31374 | -0.010850 |
| 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | -0.008661 |
| 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | 0.008656 |
| 7 6 1 5 | 5 7 1 2 | 5 103 | 36301 | 0.007805 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | -0.008122 |
| 8 1 1 1 | 7 3 1 3 | 7 57 | 41475 | -0.008871 |
| 8 1 1 1 | 2 3 2 3 | 10 57 | 41478 | -0.008732 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | -0.026676 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | 0.014789 |
| 8 1 1 1 | 3 4 1 3 | 3 58 | 41543 | 0.015107 |
| 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | 0.007745 |
| 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | -0.033362 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | -0.019517 |
| 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | -0.011660 |
| 7 1 2 1 | 10 3 1 3 | 34 57 | 41502 | 0.016499 |
| 7 1 2 1 | 11 3 1 3 | 35 57 | 41503 | 0.018950 |
| 7 1 2 1 | 12 3 1 3 | 36 57 | 41504 | -0.011638 |
| 7 1 2 1 | 14 3 1 3 | 38 57 | 41506 | 0.007586 |
| 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | 0.030653 |
| 6 1 3 1 | 5 4 1 3 | 45 58 | 41585 | 0.011115 |
| 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | 0.023602 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | 0.008947 |
| 6 1 3 1 | 9 4 1 3 | 49 58 | 41589 | 0.013518 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | -0.032971 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | 0.019924 |
| 4 1 5 1 | 4 3 1 3 | 60 57 | 41528 | 0.015612 |
| 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | -0.007745 |
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | 0.010274 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | -0.008122 |
| 8 2 1 2 | 7 13 2 1 | 15 94 | 44147 | 0.008871 |
| 8 2 1 2 | 2 13 3 1 | 18 94 | 44150 | -0.008732 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | 0.032971 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | -0.019924 |
| 8 2 1 2 | 3 14 2 1 | 11 95 | 44215 | -0.015612 |
| 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | 0.007745 |
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.010274 |
| 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | 0.033362 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | 0.019517 |
| 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | -0.011660 |
| 6 2 3 2 | 2 13 1 1 | 42 94 | 44174 | -0.016499 |
| 6 2 3 2 | 3 13 1 1 | 43 94 | 44175 | -0.018950 |
| 6 2 3 2 | 4 13 1 1 | 44 94 | 44176 | 0.011638 |
| 6 2 3 2 | 6 13 1 1 | 46 94 | 44178 | -0.007586 |
| 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | -0.030653 |
| 6 2 3 2 | 13 14 1 1 | 53 95 | 44257 | -0.011115 |
| 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | -0.023602 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | 0.008947 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | 0.026676 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | -0.014789 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | 44200 | -0.015107 |
| 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | -0.007745 |
| 4 2 5 2 | 1 14 1 1 | 57 95 | 44261 | -0.013518 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.196437
Printed all double excitations greater than 0.007517
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.3868 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2322 %
Double Excitation Contribution : 4.7678 %
||T1||/||T2|| : 4.4692
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 | | 0.646992 |
| 6 3 | 2 1 | 42 | | -0.235689 |
| 7 2 | 1 1 | 25 | | 0.646992 |
| 7 2 | 2 1 | 26 | | -0.235689 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.055591 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.055591 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.195174
Printed all double excitations greater than 0.043671
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.7635 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3367 %
Double Excitation Contribution : 5.6633 %
||T1||/||T2|| : 4.0814
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 | | 0.967657 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 17 12 1 1 | 17 36 | 5967 | -0.057679 |
| 1 2 5 3 | 1 3 1 1 | 117 42 | 7087 | -0.057679 |
| 1 8 5 5 | 24 5 2 1 | 167 59 | 10027 | -0.055671 |
| 8 5 1 5 | 7 11 2 2 | 15 150 | 48179 | -0.063382 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.194254
Printed all double excitations greater than 0.047595
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= 0.822698
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.821975 22.367072
2 0.822833 22.390436
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= 0.822833
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.821975 22.367072
2 0.822833 22.390435
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -107.283290261795329
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.3671 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5015 %
Double Excitation Contribution : 3.4985 %
||T1||/||T2|| : 5.2520
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 | | -0.645346 |
| 6 3 | 2 1 | 42 | | 0.252169 |
| 7 2 | 1 1 | 25 | | 0.645346 |
| 7 2 | 2 1 | 26 | | -0.252169 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 13 12 2 1 | 41 36 | 5991 | 0.009444 |
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | -0.008100 |
| 7 3 3 2 | 10 11 1 1 | 110 35 | 5890 | -0.008724 |
| 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | -0.011605 |
| 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | -0.007740 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | -0.009706 |
| 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | -0.007740 |
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | -0.008922 |
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | 0.008100 |
| 5 2 1 3 | 12 3 2 1 | 40 42 | 7010 | 0.008724 |
| 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | 0.011605 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | 0.009706 |
| 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | 0.007740 |
| 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | 0.007740 |
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | 0.008922 |
| 1 2 5 3 | 10 3 1 1 | 126 42 | 7096 | -0.009444 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | -0.014923 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | -0.014224 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | -0.014923 |
| 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | -0.014224 |
| 6 3 1 1 | 12 3 1 2 | 12 18 | 13850 | 0.007951 |
| 6 3 1 1 | 6 3 2 2 | 22 18 | 13860 | 0.007951 |
| 6 3 1 1 | 2 3 3 3 | 34 33 | 15582 | 0.017438 |
| 6 3 1 1 | 15 4 2 3 | 31 34 | 15693 | -0.017064 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | -0.009442 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | 0.017820 |
| 5 3 2 1 | 19 2 1 2 | 67 17 | 13791 | -0.007712 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | -0.015140 |
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | -0.015140 |
| 2 3 5 1 | 10 3 1 3 | 94 33 | 15642 | 0.010064 |
| 2 3 5 1 | 5 3 2 3 | 104 33 | 15652 | 0.010064 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | 17373 | 0.008611 |
| 2 4 5 2 | 14 4 2 1 | 113 49 | 17485 | 0.007613 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | 0.014142 |
| 2 4 5 2 | 11 6 2 1 | 110 51 | 17710 | -0.010826 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | 0.014142 |
| 5 1 2 3 | 12 23 1 1 | 60 76 | 20510 | -0.010826 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | 0.008651 |
| 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | -0.008651 |
| 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | -0.008621 |
| 6 7 1 5 | 5 7 1 2 | 5 103 | 23533 | -0.007799 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | -0.014923 |
| 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | -0.014224 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | 0.014923 |
| 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | 0.014224 |
| 7 2 1 1 | 14 3 1 2 | 14 18 | 26620 | 0.007951 |
| 7 2 1 1 | 7 3 3 2 | 39 18 | 26645 | -0.007951 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | 0.015140 |
| 7 2 1 1 | 2 3 3 3 | 34 33 | 28350 | -0.017438 |
| 7 2 1 1 | 7 4 1 3 | 7 34 | 28437 | -0.010064 |
| 7 2 1 1 | 15 4 2 3 | 31 34 | 28461 | 0.017064 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.009442 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | -0.017820 |
| 5 2 3 1 | 11 2 1 2 | 67 17 | 26559 | 0.007712 |
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | -0.015140 |
| 3 2 5 1 | 12 3 1 3 | 96 33 | 28412 | 0.010064 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | -0.014142 |
| 7 1 1 2 | 2 4 1 1 | 2 49 | 30142 | 0.010826 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | -0.008651 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | 31037 | -0.008611 |
| 3 1 5 2 | 13 12 1 1 | 97 57 | 31149 | -0.007613 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | 0.014142 |
| 3 1 5 2 | 10 14 1 1 | 94 59 | 31374 | -0.010826 |
| 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | -0.008651 |
| 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | 0.008621 |
| 7 6 1 5 | 5 7 1 2 | 5 103 | 36301 | 0.007799 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | -0.008100 |
| 8 1 1 1 | 7 3 1 3 | 7 57 | 41475 | -0.008845 |
| 8 1 1 1 | 2 3 2 3 | 10 57 | 41478 | -0.008724 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | -0.026395 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | 0.014739 |
| 8 1 1 1 | 3 4 1 3 | 3 58 | 41543 | 0.015055 |
| 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | 0.007740 |
| 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | -0.032922 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | -0.019282 |
| 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | -0.011605 |
| 7 1 2 1 | 10 3 1 3 | 34 57 | 41502 | 0.016418 |
| 7 1 2 1 | 11 3 1 3 | 35 57 | 41503 | 0.018882 |
| 7 1 2 1 | 12 3 1 3 | 36 57 | 41504 | -0.011622 |
| 7 1 2 1 | 14 3 1 3 | 38 57 | 41506 | 0.007581 |
| 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | 0.030255 |
| 6 1 3 1 | 5 4 1 3 | 45 58 | 41585 | 0.011034 |
| 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | 0.023492 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | 0.008922 |
| 6 1 3 1 | 9 4 1 3 | 49 58 | 41589 | 0.013508 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | -0.032669 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | 0.019860 |
| 4 1 5 1 | 4 3 1 3 | 60 57 | 41528 | 0.015567 |
| 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | -0.007740 |
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | 0.010273 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | -0.008100 |
| 8 2 1 2 | 7 13 2 1 | 15 94 | 44147 | 0.008845 |
| 8 2 1 2 | 2 13 3 1 | 18 94 | 44150 | -0.008724 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | 0.032669 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | -0.019860 |
| 8 2 1 2 | 3 14 2 1 | 11 95 | 44215 | -0.015567 |
| 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | 0.007740 |
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.010273 |
| 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | 0.032922 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | 0.019282 |
| 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | -0.011605 |
| 6 2 3 2 | 2 13 1 1 | 42 94 | 44174 | -0.016418 |
| 6 2 3 2 | 3 13 1 1 | 43 94 | 44175 | -0.018882 |
| 6 2 3 2 | 4 13 1 1 | 44 94 | 44176 | 0.011622 |
| 6 2 3 2 | 6 13 1 1 | 46 94 | 44178 | -0.007581 |
| 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | -0.030255 |
| 6 2 3 2 | 13 14 1 1 | 53 95 | 44257 | -0.011034 |
| 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | -0.023492 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | 0.008922 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | 0.026395 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | -0.014739 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | 44200 | -0.015055 |
| 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | -0.007740 |
| 4 2 5 2 | 1 14 1 1 | 57 95 | 44261 | -0.013508 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.196470
Printed all double excitations greater than 0.007482
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.3904 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2884 %
Double Excitation Contribution : 4.7116 %
||T1||/||T2|| : 4.4972
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 | | 0.647213 |
| 6 3 | 2 1 | 42 | | -0.235683 |
| 7 2 | 1 1 | 25 | | 0.647213 |
| 7 2 | 2 1 | 26 | | -0.235683 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.054921 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.054921 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.195232
Printed all double excitations greater than 0.043412
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.821975
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.821975 22.367069
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -107.284148974533593
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.3671 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5015 %
Double Excitation Contribution : 3.4985 %
||T1||/||T2|| : 5.2520
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 | | -0.645346 |
| 6 3 | 2 1 | 42 | | 0.252169 |
| 7 2 | 1 1 | 25 | | 0.645346 |
| 7 2 | 2 1 | 26 | | -0.252169 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 13 12 2 1 | 41 36 | 5991 | 0.009444 |
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | -0.008100 |
| 7 3 3 2 | 10 11 1 1 | 110 35 | 5890 | -0.008724 |
| 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | -0.011605 |
| 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | -0.007740 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | -0.009706 |
| 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | -0.007740 |
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | -0.008922 |
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | 0.008100 |
| 5 2 1 3 | 12 3 2 1 | 40 42 | 7010 | 0.008724 |
| 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | 0.011605 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | 0.009706 |
| 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | 0.007740 |
| 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | 0.007740 |
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | 0.008922 |
| 1 2 5 3 | 10 3 1 1 | 126 42 | 7096 | -0.009444 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | -0.014923 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | -0.014224 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | -0.014923 |
| 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | -0.014224 |
| 6 3 1 1 | 12 3 1 2 | 12 18 | 13850 | 0.007951 |
| 6 3 1 1 | 6 3 2 2 | 22 18 | 13860 | 0.007951 |
| 6 3 1 1 | 2 3 3 3 | 34 33 | 15582 | 0.017438 |
| 6 3 1 1 | 15 4 2 3 | 31 34 | 15693 | -0.017064 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | -0.009442 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | 0.017820 |
| 5 3 2 1 | 19 2 1 2 | 67 17 | 13791 | -0.007712 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | -0.015140 |
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | -0.015140 |
| 2 3 5 1 | 10 3 1 3 | 94 33 | 15642 | 0.010064 |
| 2 3 5 1 | 5 3 2 3 | 104 33 | 15652 | 0.010064 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | 17373 | 0.008611 |
| 2 4 5 2 | 14 4 2 1 | 113 49 | 17485 | 0.007613 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | 0.014142 |
| 2 4 5 2 | 11 6 2 1 | 110 51 | 17710 | -0.010826 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | 0.014142 |
| 5 1 2 3 | 12 23 1 1 | 60 76 | 20510 | -0.010826 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | 0.008651 |
| 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | -0.008651 |
| 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | -0.008621 |
| 6 7 1 5 | 5 7 1 2 | 5 103 | 23533 | -0.007799 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | -0.014923 |
| 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | -0.014224 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | 0.014923 |
| 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | 0.014224 |
| 7 2 1 1 | 14 3 1 2 | 14 18 | 26620 | 0.007951 |
| 7 2 1 1 | 7 3 3 2 | 39 18 | 26645 | -0.007951 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | 0.015140 |
| 7 2 1 1 | 2 3 3 3 | 34 33 | 28350 | -0.017438 |
| 7 2 1 1 | 7 4 1 3 | 7 34 | 28437 | -0.010064 |
| 7 2 1 1 | 15 4 2 3 | 31 34 | 28461 | 0.017064 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.009442 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | -0.017820 |
| 5 2 3 1 | 11 2 1 2 | 67 17 | 26559 | 0.007712 |
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | -0.015140 |
| 3 2 5 1 | 12 3 1 3 | 96 33 | 28412 | 0.010064 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | -0.014142 |
| 7 1 1 2 | 2 4 1 1 | 2 49 | 30142 | 0.010826 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | -0.008651 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | 31037 | -0.008611 |
| 3 1 5 2 | 13 12 1 1 | 97 57 | 31149 | -0.007613 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | 0.014142 |
| 3 1 5 2 | 10 14 1 1 | 94 59 | 31374 | -0.010826 |
| 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | -0.008651 |
| 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | 0.008621 |
| 7 6 1 5 | 5 7 1 2 | 5 103 | 36301 | 0.007799 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | -0.008100 |
| 8 1 1 1 | 7 3 1 3 | 7 57 | 41475 | -0.008845 |
| 8 1 1 1 | 2 3 2 3 | 10 57 | 41478 | -0.008724 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | -0.026395 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | 0.014739 |
| 8 1 1 1 | 3 4 1 3 | 3 58 | 41543 | 0.015055 |
| 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | 0.007740 |
| 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | -0.032922 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | -0.019282 |
| 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | -0.011605 |
| 7 1 2 1 | 10 3 1 3 | 34 57 | 41502 | 0.016418 |
| 7 1 2 1 | 11 3 1 3 | 35 57 | 41503 | 0.018882 |
| 7 1 2 1 | 12 3 1 3 | 36 57 | 41504 | -0.011622 |
| 7 1 2 1 | 14 3 1 3 | 38 57 | 41506 | 0.007581 |
| 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | 0.030255 |
| 6 1 3 1 | 5 4 1 3 | 45 58 | 41585 | 0.011034 |
| 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | 0.023492 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | 0.008922 |
| 6 1 3 1 | 9 4 1 3 | 49 58 | 41589 | 0.013508 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | -0.032669 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | 0.019860 |
| 4 1 5 1 | 4 3 1 3 | 60 57 | 41528 | 0.015567 |
| 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | -0.007740 |
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | 0.010273 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | -0.008100 |
| 8 2 1 2 | 7 13 2 1 | 15 94 | 44147 | 0.008845 |
| 8 2 1 2 | 2 13 3 1 | 18 94 | 44150 | -0.008724 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | 0.032669 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | -0.019860 |
| 8 2 1 2 | 3 14 2 1 | 11 95 | 44215 | -0.015567 |
| 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | 0.007740 |
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.010273 |
| 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | 0.032922 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | 0.019282 |
| 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | -0.011605 |
| 6 2 3 2 | 2 13 1 1 | 42 94 | 44174 | -0.016418 |
| 6 2 3 2 | 3 13 1 1 | 43 94 | 44175 | -0.018882 |
| 6 2 3 2 | 4 13 1 1 | 44 94 | 44176 | 0.011622 |
| 6 2 3 2 | 6 13 1 1 | 46 94 | 44178 | -0.007581 |
| 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | -0.030255 |
| 6 2 3 2 | 13 14 1 1 | 53 95 | 44257 | -0.011034 |
| 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | -0.023492 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | 0.008922 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | 0.026395 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | -0.014739 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | 44200 | -0.015055 |
| 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | -0.007740 |
| 4 2 5 2 | 1 14 1 1 | 57 95 | 44261 | -0.013508 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.196470
Printed all double excitations greater than 0.007482
*******************************************************************************
--------------------------
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= 0.972920
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7956297878 21.6501878449
2 0.8180164049 22.2593586842
3 0.9713959480 26.4330283611
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -107.310493860872924
@@ 8 2 -107.288107243765296
@@ 8 3 -107.134727700679079
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.6502 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0178 %
Double Excitation Contribution (+/-): 0.2335 % / 0.7488 %
||T1||/||T2|| : 10.0403
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 | | 0.633264 |
| 6 3 | 2 1 | 42 | | -0.287470 |
| 7 2 | 1 1 | 25 | | 0.633264 |
| 7 2 | 2 1 | 26 | | -0.287470 |
+-----------------------------------------------------------------------------+
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.009422 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | -0.007932 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.007264 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | -0.007079 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | -0.005085 |
| 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | -0.006105 |
| 6 3 1 1 | 12 3 1 2 | 12 18 | (-) 13850 | 0.004123 |
| 6 3 1 1 | 2 3 3 3 | 34 33 | (-) 15582 | 0.008820 |
| 6 3 1 1 | 15 4 2 3 | 31 34 | (-) 15693 | -0.006264 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.004875 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.008768 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.006686 |
| 2 3 5 1 | 10 3 1 3 | 94 33 | (-) 15642 | 0.004305 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | -0.010053 |
| 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | -0.004026 |
| 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | -0.008693 |
| 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | 0.004419 |
| 2 4 5 2 | 6 8 2 1 | 105 53 | (+) 17933 | -0.004486 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.006525 |
| 5 1 2 3 | 12 23 1 1 | 60 76 | (-) 20510 | -0.004945 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.004148 |
| 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | -0.004025 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | 0.005085 |
| 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | 0.006105 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.007264 |
| 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.007079 |
| 7 2 1 1 | 7 3 3 2 | 39 18 | (-) 26645 | 0.004123 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.006686 |
| 7 2 1 1 | 2 3 3 3 | 34 33 | (-) 28350 | 0.008820 |
| 7 2 1 1 | 7 4 1 3 | 7 34 | (-) 28437 | 0.004305 |
| 7 2 1 1 | 15 4 2 3 | 31 34 | (-) 28461 | -0.006264 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.004875 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.008768 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.006525 |
| 7 1 1 2 | 2 4 1 1 | 2 49 | (-) 30142 | -0.004945 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.004148 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | -0.010053 |
| 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | -0.004026 |
| 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | -0.008693 |
| 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | 0.004419 |
| 3 1 5 2 | 5 16 1 1 | 89 61 | (+) 31597 | -0.004486 |
| 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | -0.004025 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | 0.004158 |
| 8 1 1 1 | 7 3 1 3 | 7 57 | (+) 41475 | -0.005100 |
| 8 1 1 1 | 7 3 1 3 | 7 57 | (-) 41475 | 0.004324 |
| 8 1 1 1 | 2 3 2 3 | 10 57 | (-) 41478 | 0.004314 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.012755 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | -0.007195 |
| 8 1 1 1 | 3 4 1 3 | 3 58 | (-) 41543 | -0.007208 |
| 7 1 2 1 | 7 3 1 3 | 31 57 | (+) 41499 | -0.012740 |
| 7 1 2 1 | 7 3 1 3 | 31 57 | (-) 41499 | 0.015493 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | (+) 41500 | -0.006270 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | 0.009309 |
| 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | 0.005813 |
| 7 1 2 1 | 10 3 1 3 | 34 57 | (+) 41502 | 0.005471 |
| 7 1 2 1 | 10 3 1 3 | 34 57 | (-) 41502 | -0.007926 |
| 7 1 2 1 | 11 3 1 3 | 35 57 | (+) 41503 | 0.007553 |
| 7 1 2 1 | 11 3 1 3 | 35 57 | (-) 41503 | -0.008916 |
| 7 1 2 1 | 12 3 1 3 | 36 57 | (-) 41504 | 0.005625 |
| 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | -0.014385 |
| 6 1 3 1 | 5 4 1 3 | 45 58 | (-) 41585 | -0.005291 |
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | -0.011195 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.004624 |
| 6 1 3 1 | 9 4 1 3 | 49 58 | (-) 41589 | -0.006530 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.015493 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | -0.008738 |
| 4 1 5 1 | 4 3 1 3 | 60 57 | (-) 41528 | -0.007750 |
| 4 1 5 1 | 6 3 1 3 | 62 57 | (-) 41530 | -0.004582 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | -0.004158 |
| 8 2 1 2 | 7 13 2 1 | 15 94 | (+) 44147 | -0.005100 |
| 8 2 1 2 | 7 13 2 1 | 15 94 | (-) 44147 | 0.004324 |
| 8 2 1 2 | 2 13 3 1 | 18 94 | (-) 44150 | -0.004314 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.015493 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | -0.008738 |
| 8 2 1 2 | 3 14 2 1 | 11 95 | (-) 44215 | -0.007750 |
| 8 2 1 2 | 5 14 2 1 | 13 95 | (-) 44217 | -0.004582 |
| 7 2 2 2 | 15 13 1 1 | 39 94 | (+) 44171 | -0.012740 |
| 7 2 2 2 | 15 13 1 1 | 39 94 | (-) 44171 | 0.015493 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | (+) 44172 | -0.006270 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | 0.009309 |
| 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | -0.005813 |
| 6 2 3 2 | 2 13 1 1 | 42 94 | (+) 44174 | 0.005471 |
| 6 2 3 2 | 2 13 1 1 | 42 94 | (-) 44174 | -0.007926 |
| 6 2 3 2 | 3 13 1 1 | 43 94 | (+) 44175 | 0.007553 |
| 6 2 3 2 | 3 13 1 1 | 43 94 | (-) 44175 | -0.008916 |
| 6 2 3 2 | 4 13 1 1 | 44 94 | (-) 44176 | 0.005625 |
| 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | -0.014385 |
| 6 2 3 2 | 13 14 1 1 | 53 95 | (-) 44257 | -0.005291 |
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | -0.011195 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.004624 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.009422 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.012755 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | -0.007195 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | 0.007932 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | (-) 44200 | -0.007208 |
| 4 2 5 2 | 1 14 1 1 | 57 95 | (-) 44261 | -0.006530 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.199015
Printed all double excitations greater than 0.003964
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.2594 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4906 %
Double Excitation Contribution (+/-): 0.2851 % / 1.2243 %
||T1||/||T2|| : 8.0779
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 | | 0.650388 |
| 6 3 | 2 1 | 42 | | -0.258471 |
| 7 2 | 1 1 | 25 | | -0.650388 |
| 7 2 | 2 1 | 26 | | 0.258471 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | -0.029095 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | 0.029095 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.198485
Printed all double excitations greater than 0.024571
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.4330 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1262 %
Double Excitation Contribution (+/-): 0.2058 % / 1.6680 %
||T1||/||T2|| : 7.2365
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 | | 0.978859 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 17 12 1 1 | 17 36 | (-) 5967 | -0.029613 |
| 1 2 5 3 | 1 3 1 1 | 117 42 | (-) 7087 | -0.029613 |
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | -0.033600 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.033600 |
| 8 5 1 5 | 7 11 2 2 | 15 150 | (-) 48179 | 0.033170 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.198117
Printed all double excitations greater than 0.027377
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= 0.971396
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.795628 21.650139
2 0.818015 22.259317
3 0.971394 26.432980
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -107.134729482373658
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.6501 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0178 %
Double Excitation Contribution (+/-): 0.2335 % / 0.7488 %
||T1||/||T2|| : 10.0403
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 | | 0.633264 |
| 6 3 | 2 1 | 42 | | -0.287470 |
| 7 2 | 1 1 | 25 | | 0.633264 |
| 7 2 | 2 1 | 26 | | -0.287470 |
+-----------------------------------------------------------------------------+
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.009422 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | -0.007932 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.007264 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | -0.007079 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | -0.005085 |
| 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | -0.006105 |
| 6 3 1 1 | 12 3 1 2 | 12 18 | (-) 13850 | 0.004123 |
| 6 3 1 1 | 2 3 3 3 | 34 33 | (-) 15582 | 0.008820 |
| 6 3 1 1 | 15 4 2 3 | 31 34 | (-) 15693 | -0.006264 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.004875 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.008768 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.006686 |
| 2 3 5 1 | 10 3 1 3 | 94 33 | (-) 15642 | 0.004305 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | -0.010053 |
| 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | -0.004026 |
| 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | -0.008693 |
| 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | 0.004419 |
| 2 4 5 2 | 6 8 2 1 | 105 53 | (+) 17933 | -0.004486 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.006525 |
| 5 1 2 3 | 12 23 1 1 | 60 76 | (-) 20510 | -0.004945 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.004148 |
| 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | -0.004025 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | 0.005085 |
| 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | 0.006105 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.007264 |
| 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.007079 |
| 7 2 1 1 | 7 3 3 2 | 39 18 | (-) 26645 | 0.004123 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.006686 |
| 7 2 1 1 | 2 3 3 3 | 34 33 | (-) 28350 | 0.008820 |
| 7 2 1 1 | 7 4 1 3 | 7 34 | (-) 28437 | 0.004305 |
| 7 2 1 1 | 15 4 2 3 | 31 34 | (-) 28461 | -0.006264 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.004875 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.008768 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.006525 |
| 7 1 1 2 | 2 4 1 1 | 2 49 | (-) 30142 | -0.004945 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.004148 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | -0.010053 |
| 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | -0.004026 |
| 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | -0.008693 |
| 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | 0.004419 |
| 3 1 5 2 | 5 16 1 1 | 89 61 | (+) 31597 | -0.004486 |
| 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | -0.004025 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | 0.004158 |
| 8 1 1 1 | 7 3 1 3 | 7 57 | (+) 41475 | -0.005100 |
| 8 1 1 1 | 7 3 1 3 | 7 57 | (-) 41475 | 0.004324 |
| 8 1 1 1 | 2 3 2 3 | 10 57 | (-) 41478 | 0.004314 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.012755 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | -0.007195 |
| 8 1 1 1 | 3 4 1 3 | 3 58 | (-) 41543 | -0.007208 |
| 7 1 2 1 | 7 3 1 3 | 31 57 | (+) 41499 | -0.012740 |
| 7 1 2 1 | 7 3 1 3 | 31 57 | (-) 41499 | 0.015493 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | (+) 41500 | -0.006270 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | 0.009309 |
| 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | 0.005813 |
| 7 1 2 1 | 10 3 1 3 | 34 57 | (+) 41502 | 0.005471 |
| 7 1 2 1 | 10 3 1 3 | 34 57 | (-) 41502 | -0.007926 |
| 7 1 2 1 | 11 3 1 3 | 35 57 | (+) 41503 | 0.007553 |
| 7 1 2 1 | 11 3 1 3 | 35 57 | (-) 41503 | -0.008916 |
| 7 1 2 1 | 12 3 1 3 | 36 57 | (-) 41504 | 0.005625 |
| 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | -0.014385 |
| 6 1 3 1 | 5 4 1 3 | 45 58 | (-) 41585 | -0.005291 |
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | -0.011195 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.004624 |
| 6 1 3 1 | 9 4 1 3 | 49 58 | (-) 41589 | -0.006530 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.015493 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | -0.008738 |
| 4 1 5 1 | 4 3 1 3 | 60 57 | (-) 41528 | -0.007750 |
| 4 1 5 1 | 6 3 1 3 | 62 57 | (-) 41530 | -0.004582 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | -0.004158 |
| 8 2 1 2 | 7 13 2 1 | 15 94 | (+) 44147 | -0.005100 |
| 8 2 1 2 | 7 13 2 1 | 15 94 | (-) 44147 | 0.004324 |
| 8 2 1 2 | 2 13 3 1 | 18 94 | (-) 44150 | -0.004314 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.015493 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | -0.008738 |
| 8 2 1 2 | 3 14 2 1 | 11 95 | (-) 44215 | -0.007750 |
| 8 2 1 2 | 5 14 2 1 | 13 95 | (-) 44217 | -0.004582 |
| 7 2 2 2 | 15 13 1 1 | 39 94 | (+) 44171 | -0.012740 |
| 7 2 2 2 | 15 13 1 1 | 39 94 | (-) 44171 | 0.015493 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | (+) 44172 | -0.006270 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | 0.009309 |
| 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | -0.005813 |
| 6 2 3 2 | 2 13 1 1 | 42 94 | (+) 44174 | 0.005471 |
| 6 2 3 2 | 2 13 1 1 | 42 94 | (-) 44174 | -0.007926 |
| 6 2 3 2 | 3 13 1 1 | 43 94 | (+) 44175 | 0.007553 |
| 6 2 3 2 | 3 13 1 1 | 43 94 | (-) 44175 | -0.008916 |
| 6 2 3 2 | 4 13 1 1 | 44 94 | (-) 44176 | 0.005625 |
| 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | -0.014385 |
| 6 2 3 2 | 13 14 1 1 | 53 95 | (-) 44257 | -0.005291 |
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | -0.011195 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.004624 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.009422 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.012755 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | -0.007195 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | 0.007932 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | (-) 44200 | -0.007208 |
| 4 2 5 2 | 1 14 1 1 | 57 95 | (-) 44261 | -0.006530 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.199015
Printed all double excitations greater than 0.003964
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.2593 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4906 %
Double Excitation Contribution (+/-): 0.2851 % / 1.2243 %
||T1||/||T2|| : 8.0779
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 | | 0.650388 |
| 6 3 | 2 1 | 42 | | -0.258471 |
| 7 2 | 1 1 | 25 | | -0.650388 |
| 7 2 | 2 1 | 26 | | 0.258471 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | -0.029095 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | 0.029095 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.198485
Printed all double excitations greater than 0.024571
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.4330 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1262 %
Double Excitation Contribution (+/-): 0.2058 % / 1.6680 %
||T1||/||T2|| : 7.2365
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 | | 0.978859 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 17 12 1 1 | 17 36 | (-) 5967 | -0.029613 |
| 1 2 5 3 | 1 3 1 1 | 117 42 | (-) 7087 | -0.029613 |
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | -0.033600 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.033600 |
| 8 5 1 5 | 7 11 2 2 | 15 150 | (-) 48179 | 0.033170 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.198117
Printed all double excitations greater than 0.027377
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= 0.818015
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.795653 21.650811
2 0.818155 22.263123
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= 0.818155
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.795653 21.650815
2 0.818155 22.263126
Converged root to diff. -0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -107.287968801882172
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.6508 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0274 %
Double Excitation Contribution (+/-): 0.2305 % / 0.7420 %
||T1||/||T2|| : 10.0905
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 | | 0.633313 |
| 6 3 | 2 1 | 42 | | -0.287423 |
| 7 2 | 1 1 | 25 | | 0.633313 |
| 7 2 | 2 1 | 26 | | -0.287423 |
+-----------------------------------------------------------------------------+
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.009318 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | -0.007907 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.007243 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | -0.007074 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | -0.005067 |
| 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | -0.006100 |
| 6 3 1 1 | 12 3 1 2 | 12 18 | (-) 13850 | 0.004116 |
| 6 3 1 1 | 2 3 3 3 | 34 33 | (-) 15582 | 0.008769 |
| 6 3 1 1 | 15 4 2 3 | 31 34 | (-) 15693 | -0.006213 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.004851 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.008747 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.006654 |
| 2 3 5 1 | 10 3 1 3 | 94 33 | (-) 15642 | 0.004292 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | -0.009907 |
| 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | -0.004009 |
| 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | -0.008651 |
| 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | 0.004400 |
| 2 4 5 2 | 6 8 2 1 | 105 53 | (+) 17933 | -0.004485 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.006501 |
| 5 1 2 3 | 12 23 1 1 | 60 76 | (-) 20510 | -0.004933 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.004142 |
| 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | -0.004010 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | 0.005067 |
| 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | 0.006100 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.007243 |
| 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.007074 |
| 7 2 1 1 | 7 3 3 2 | 39 18 | (-) 26645 | 0.004116 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.006654 |
| 7 2 1 1 | 2 3 3 3 | 34 33 | (-) 28350 | 0.008769 |
| 7 2 1 1 | 7 4 1 3 | 7 34 | (-) 28437 | 0.004292 |
| 7 2 1 1 | 15 4 2 3 | 31 34 | (-) 28461 | -0.006213 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.004851 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.008747 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.006501 |
| 7 1 1 2 | 2 4 1 1 | 2 49 | (-) 30142 | -0.004933 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.004142 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | -0.009907 |
| 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | -0.004009 |
| 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | -0.008651 |
| 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | 0.004400 |
| 3 1 5 2 | 5 16 1 1 | 89 61 | (+) 31597 | -0.004485 |
| 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | -0.004010 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | 0.004147 |
| 8 1 1 1 | 7 3 1 3 | 7 57 | (+) 41475 | -0.005086 |
| 8 1 1 1 | 7 3 1 3 | 7 57 | (-) 41475 | 0.004314 |
| 8 1 1 1 | 2 3 2 3 | 10 57 | (-) 41478 | 0.004310 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.012631 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | -0.007172 |
| 8 1 1 1 | 3 4 1 3 | 3 58 | (-) 41543 | -0.007187 |
| 7 1 2 1 | 7 3 1 3 | 31 57 | (+) 41499 | -0.012551 |
| 7 1 2 1 | 7 3 1 3 | 31 57 | (-) 41499 | 0.015305 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | (+) 41500 | -0.006186 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | 0.009201 |
| 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | 0.005785 |
| 7 1 2 1 | 10 3 1 3 | 34 57 | (+) 41502 | 0.005444 |
| 7 1 2 1 | 10 3 1 3 | 34 57 | (-) 41502 | -0.007890 |
| 7 1 2 1 | 11 3 1 3 | 35 57 | (+) 41503 | 0.007524 |
| 7 1 2 1 | 11 3 1 3 | 35 57 | (-) 41503 | -0.008888 |
| 7 1 2 1 | 12 3 1 3 | 36 57 | (-) 41504 | 0.005617 |
| 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | -0.014208 |
| 6 1 3 1 | 5 4 1 3 | 45 58 | (-) 41585 | -0.005253 |
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | -0.011147 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.004609 |
| 6 1 3 1 | 9 4 1 3 | 49 58 | (-) 41589 | -0.006525 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.015360 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | -0.008712 |
| 4 1 5 1 | 4 3 1 3 | 60 57 | (-) 41528 | -0.007730 |
| 4 1 5 1 | 6 3 1 3 | 62 57 | (-) 41530 | -0.004582 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | -0.004147 |
| 8 2 1 2 | 7 13 2 1 | 15 94 | (+) 44147 | -0.005086 |
| 8 2 1 2 | 7 13 2 1 | 15 94 | (-) 44147 | 0.004314 |
| 8 2 1 2 | 2 13 3 1 | 18 94 | (-) 44150 | -0.004310 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.015360 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | -0.008712 |
| 8 2 1 2 | 3 14 2 1 | 11 95 | (-) 44215 | -0.007730 |
| 8 2 1 2 | 5 14 2 1 | 13 95 | (-) 44217 | -0.004582 |
| 7 2 2 2 | 15 13 1 1 | 39 94 | (+) 44171 | -0.012551 |
| 7 2 2 2 | 15 13 1 1 | 39 94 | (-) 44171 | 0.015305 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | (+) 44172 | -0.006186 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | 0.009201 |
| 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | -0.005785 |
| 6 2 3 2 | 2 13 1 1 | 42 94 | (+) 44174 | 0.005444 |
| 6 2 3 2 | 2 13 1 1 | 42 94 | (-) 44174 | -0.007890 |
| 6 2 3 2 | 3 13 1 1 | 43 94 | (+) 44175 | 0.007524 |
| 6 2 3 2 | 3 13 1 1 | 43 94 | (-) 44175 | -0.008888 |
| 6 2 3 2 | 4 13 1 1 | 44 94 | (-) 44176 | 0.005617 |
| 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | -0.014208 |
| 6 2 3 2 | 13 14 1 1 | 53 95 | (-) 44257 | -0.005253 |
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | -0.011147 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.004609 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.009318 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.012631 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | -0.007172 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | 0.007907 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | (-) 44200 | -0.007187 |
| 4 2 5 2 | 1 14 1 1 | 57 95 | (-) 44261 | -0.006525 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.199025
Printed all double excitations greater than 0.003945
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.2631 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5088 %
Double Excitation Contribution (+/-): 0.2814 % / 1.2098 %
||T1||/||T2|| : 8.1278
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 | | 0.650482 |
| 6 3 | 2 1 | 42 | | -0.258412 |
| 7 2 | 1 1 | 25 | | -0.650482 |
| 7 2 | 2 1 | 26 | | 0.258412 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | -0.028750 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | 0.028750 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.198503
Printed all double excitations greater than 0.024423
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.795653
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.795659 21.650985
Converged root to diff. -0.000006 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -107.310464575270416
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.6510 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0286 %
Double Excitation Contribution (+/-): 0.2302 % / 0.7412 %
||T1||/||T2|| : 10.0967
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 | | 0.633321 |
| 6 3 | 2 1 | 42 | | -0.287413 |
| 7 2 | 1 1 | 25 | | 0.633321 |
| 7 2 | 2 1 | 26 | | -0.287413 |
+-----------------------------------------------------------------------------+
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.009305 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | -0.007900 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.007239 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | -0.007073 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | -0.005064 |
| 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | -0.006099 |
| 6 3 1 1 | 12 3 1 2 | 12 18 | (-) 13850 | 0.004116 |
| 6 3 1 1 | 2 3 3 3 | 34 33 | (-) 15582 | 0.008764 |
| 6 3 1 1 | 15 4 2 3 | 31 34 | (-) 15693 | -0.006209 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.004849 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.008745 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.006651 |
| 2 3 5 1 | 10 3 1 3 | 94 33 | (-) 15642 | 0.004291 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | -0.009895 |
| 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | -0.004008 |
| 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | -0.008645 |
| 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | 0.004399 |
| 2 4 5 2 | 6 8 2 1 | 105 53 | (+) 17933 | -0.004484 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.006498 |
| 5 1 2 3 | 12 23 1 1 | 60 76 | (-) 20510 | -0.004932 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.004142 |
| 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | -0.004008 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | 0.005064 |
| 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | 0.006099 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.007239 |
| 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.007073 |
| 7 2 1 1 | 7 3 3 2 | 39 18 | (-) 26645 | 0.004116 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.006651 |
| 7 2 1 1 | 2 3 3 3 | 34 33 | (-) 28350 | 0.008764 |
| 7 2 1 1 | 7 4 1 3 | 7 34 | (-) 28437 | 0.004291 |
| 7 2 1 1 | 15 4 2 3 | 31 34 | (-) 28461 | -0.006209 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.004849 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.008745 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.006498 |
| 7 1 1 2 | 2 4 1 1 | 2 49 | (-) 30142 | -0.004932 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.004142 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | -0.009895 |
| 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | -0.004008 |
| 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | -0.008645 |
| 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | 0.004399 |
| 3 1 5 2 | 5 16 1 1 | 89 61 | (+) 31597 | -0.004484 |
| 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | -0.004008 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | 0.004146 |
| 8 1 1 1 | 7 3 1 3 | 7 57 | (+) 41475 | -0.005081 |
| 8 1 1 1 | 7 3 1 3 | 7 57 | (-) 41475 | 0.004310 |
| 8 1 1 1 | 2 3 2 3 | 10 57 | (-) 41478 | 0.004309 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.012614 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | -0.007167 |
| 8 1 1 1 | 3 4 1 3 | 3 58 | (-) 41543 | -0.007182 |
| 7 1 2 1 | 7 3 1 3 | 31 57 | (+) 41499 | -0.012534 |
| 7 1 2 1 | 7 3 1 3 | 31 57 | (-) 41499 | 0.015287 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | (+) 41500 | -0.006178 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | 0.009191 |
| 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | 0.005783 |
| 7 1 2 1 | 10 3 1 3 | 34 57 | (+) 41502 | 0.005439 |
| 7 1 2 1 | 10 3 1 3 | 34 57 | (-) 41502 | -0.007884 |
| 7 1 2 1 | 11 3 1 3 | 35 57 | (+) 41503 | 0.007519 |
| 7 1 2 1 | 11 3 1 3 | 35 57 | (-) 41503 | -0.008883 |
| 7 1 2 1 | 12 3 1 3 | 36 57 | (-) 41504 | 0.005616 |
| 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | -0.014193 |
| 6 1 3 1 | 5 4 1 3 | 45 58 | (-) 41585 | -0.005248 |
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | -0.011141 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.004607 |
| 6 1 3 1 | 9 4 1 3 | 49 58 | (-) 41589 | -0.006524 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.015342 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | -0.008707 |
| 4 1 5 1 | 4 3 1 3 | 60 57 | (-) 41528 | -0.007725 |
| 4 1 5 1 | 6 3 1 3 | 62 57 | (-) 41530 | -0.004582 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | -0.004146 |
| 8 2 1 2 | 7 13 2 1 | 15 94 | (+) 44147 | -0.005081 |
| 8 2 1 2 | 7 13 2 1 | 15 94 | (-) 44147 | 0.004310 |
| 8 2 1 2 | 2 13 3 1 | 18 94 | (-) 44150 | -0.004309 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.015342 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | -0.008707 |
| 8 2 1 2 | 3 14 2 1 | 11 95 | (-) 44215 | -0.007725 |
| 8 2 1 2 | 5 14 2 1 | 13 95 | (-) 44217 | -0.004582 |
| 7 2 2 2 | 15 13 1 1 | 39 94 | (+) 44171 | -0.012534 |
| 7 2 2 2 | 15 13 1 1 | 39 94 | (-) 44171 | 0.015287 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | (+) 44172 | -0.006178 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | 0.009191 |
| 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | -0.005783 |
| 6 2 3 2 | 2 13 1 1 | 42 94 | (+) 44174 | 0.005439 |
| 6 2 3 2 | 2 13 1 1 | 42 94 | (-) 44174 | -0.007884 |
| 6 2 3 2 | 3 13 1 1 | 43 94 | (+) 44175 | 0.007519 |
| 6 2 3 2 | 3 13 1 1 | 43 94 | (-) 44175 | -0.008883 |
| 6 2 3 2 | 4 13 1 1 | 44 94 | (-) 44176 | 0.005616 |
| 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | -0.014193 |
| 6 2 3 2 | 13 14 1 1 | 53 95 | (-) 44257 | -0.005248 |
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | -0.011141 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.004607 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.009305 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.012614 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | -0.007167 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | 0.007900 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | (-) 44200 | -0.007182 |
| 4 2 5 2 | 1 14 1 1 | 57 95 | (-) 44261 | -0.006524 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.199026
Printed all double excitations greater than 0.003942
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -107.6623185511
Total MP2 energy: -108.0834901693
Total CC2 energy: -108.0848946934
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.6260387 | 17.03538 | 137399.605 | 96.45 |
| ^1Ag | 2 | 0.6437383 | 17.51701 | 141284.229 | 96.22 |
| ^1Ag | 3 | 0.7303506 | 19.87385 | 160293.437 | 95.68 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.5622411 | 15.29936 | 123397.660 | 99.34 |
| ^3Ag | 2 | 0.6265906 | 17.05040 | 137520.744 | 98.55 |
| ^3Ag | 3 | 0.7180654 | 19.53955 | 157597.140 | 98.58 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.6140931 | 16.71032 | 134777.862 | 96.54 |
| ^1B3u | 2 | 0.6314382 | 17.18231 | 138584.655 | 96.10 |
| ^1B3u | 3 | 0.8601691 | 23.40639 | 188785.301 | 96.64 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.5372308 | 14.61879 | 117908.538 | 99.25 |
| ^3B3u | 2 | 0.6222268 | 16.93165 | 136562.986 | 98.77 |
| ^3B3u | 3 | 0.8486550 | 23.09308 | 186258.241 | 98.86 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.6140931 | 16.71032 | 134777.862 | 96.54 |
| ^1B2u | 2 | 0.6314382 | 17.18231 | 138584.655 | 96.10 |
| ^1B2u | 3 | 0.8601691 | 23.40639 | 188785.301 | 96.64 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.5372308 | 14.61879 | 117908.538 | 99.25 |
| ^3B2u | 2 | 0.6222268 | 16.93165 | 136562.986 | 98.77 |
| ^3B2u | 3 | 0.8486550 | 23.09308 | 186258.241 | 98.86 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.8700371 | 23.67491 | 190951.076 | 96.72 |
| ^1B1g | 2 | 0.8745374 | 23.79737 | 191938.765 | 96.77 |
| ^1B1g | 3 | 1.0125805 | 27.55372 | 222235.735 | 96.44 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.8617150 | 23.44846 | 189124.577 | 98.94 |
| ^3B1g | 2 | 0.8755883 | 23.82597 | 192169.409 | 98.86 |
| ^3B1g | 3 | 0.9975765 | 27.14544 | 218942.742 | 98.97 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.6012803 | 16.36167 | 131965.764 | 96.47 |
| ^1B1u | 2 | 0.6341923 | 17.25725 | 139189.131 | 95.60 |
| ^1B1u | 3 | 0.7115689 | 19.36278 | 156171.326 | 96.06 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.5579613 | 15.18290 | 122458.358 | 99.34 |
| ^3B1u | 2 | 0.6297662 | 17.13681 | 138217.704 | 98.61 |
| ^3B1u | 3 | 0.7033406 | 19.13887 | 154365.415 | 98.69 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.5923489 | 16.11863 | 130005.556 | 96.33 |
| ^1B2g | 2 | 0.6217744 | 16.91934 | 136463.703 | 96.58 |
| ^1B2g | 3 | 0.8893831 | 24.20135 | 195197.030 | 96.18 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.5575321 | 15.17122 | 122364.153 | 99.13 |
| ^3B2g | 2 | 0.6088840 | 16.56858 | 133634.599 | 98.96 |
| ^3B2g | 3 | 0.8793763 | 23.92905 | 193000.783 | 98.71 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.5923489 | 16.11863 | 130005.556 | 96.33 |
| ^1B3g | 2 | 0.6217744 | 16.91934 | 136463.703 | 96.58 |
| ^1B3g | 3 | 0.8893831 | 24.20135 | 195197.030 | 96.18 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.5575321 | 15.17122 | 122364.153 | 99.13 |
| ^3B3g | 2 | 0.6088840 | 16.56858 | 133634.599 | 98.96 |
| ^3B3g | 3 | 0.8793763 | 23.92905 | 193000.783 | 98.71 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.8269996 | 22.50381 | 181505.440 | 97.51 |
| ^1Au | 2 | 0.8311885 | 22.61779 | 182424.794 | 97.24 |
| ^1Au | 3 | 0.9899736 | 26.93855 | 217274.091 | 96.90 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.7999372 | 21.76740 | 175565.920 | 99.27 |
| ^3Au | 2 | 0.8274778 | 22.51682 | 181610.386 | 99.08 |
| ^3Au | 3 | 0.9794006 | 26.65085 | 214953.588 | 99.12 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -107.4588560252
2 ^1Ag -107.4411563762
3 ^1Ag -107.3545440474
1 ^3Ag -107.5226535815
2 ^3Ag -107.4583040730
3 ^3Ag -107.3668292803
1 ^1B3u -107.4708015640
2 ^1B3u -107.4534565393
3 ^1B3u -107.2247255629
1 ^3B3u -107.5476638621
2 ^3B3u -107.4626679410
3 ^3B3u -107.2362396940
1 ^1B2u -107.4708015640
2 ^1B2u -107.4534565393
3 ^1B2u -107.2247255629
1 ^3B2u -107.5476638621
2 ^3B2u -107.4626679410
3 ^3B2u -107.2362396940
1 ^1B1g -107.2148575678
2 ^1B1g -107.2103573235
3 ^1B1g -107.0723141706
1 ^3B1g -107.2231797103
2 ^3B1g -107.2093064342
3 ^3B1g -107.0873181498
1 ^1B1u -107.4836144234
2 ^1B1u -107.4507023453
3 ^1B1u -107.3733257677
1 ^3B1u -107.5269333529
2 ^3B1u -107.4551284917
3 ^3B1u -107.3815541033
1 ^1B2g -107.4925457896
2 ^1B2g -107.4631203061
3 ^1B2g -107.1955115749
1 ^3B2g -107.5273625821
2 ^3B2g -107.4760106556
3 ^3B2g -107.2055184145
1 ^1B3g -107.4925457896
2 ^1B3g -107.4631203061
3 ^1B3g -107.1955115749
1 ^3B3g -107.5273625821
2 ^3B3g -107.4760106556
3 ^3B3g -107.2055184145
1 ^1Au -107.2578950512
2 ^1Au -107.2537061636
3 ^1Au -107.0949210855
1 ^3Au -107.2849574946
2 ^3Au -107.2574168839
3 ^3Au -107.1054940754
Total SCF energy: -107.6623185511
Total RSTAR energy: -108.0848946934
Total CCSD energy: -108.0952304754
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.6277827 | 17.08284 | 137782.375 | 95.92 |
| ^1Ag | 2 | 0.6450392 | 17.55241 | 141569.742 | 95.61 |
| ^1Ag | 3 | 0.7334801 | 19.95901 | 160980.279 | 95.27 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.5610181 | 15.26608 | 123129.250 | 99.22 |
| ^3Ag | 2 | 0.6296708 | 17.13421 | 138196.764 | 98.51 |
| ^3Ag | 3 | 0.7209586 | 19.61828 | 158232.122 | 98.55 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.6119427 | 16.65181 | 134305.888 | 95.54 |
| ^1B3u | 2 | 0.6323426 | 17.20692 | 138783.147 | 95.60 |
| ^1B3u | 3 | 0.8588423 | 23.37029 | 188494.093 | 96.01 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.5355673 | 14.57353 | 117543.442 | 99.09 |
| ^3B3u | 2 | 0.6218470 | 16.92132 | 136479.640 | 98.66 |
| ^3B3u | 3 | 0.8473672 | 23.05803 | 185975.592 | 98.75 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.6119427 | 16.65181 | 134305.888 | 95.54 |
| ^1B2u | 2 | 0.6323426 | 17.20692 | 138783.147 | 95.60 |
| ^1B2u | 3 | 0.8588423 | 23.37029 | 188494.093 | 96.01 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.5355673 | 14.57353 | 117543.442 | 99.09 |
| ^3B2u | 2 | 0.6218470 | 16.92132 | 136479.640 | 98.66 |
| ^3B2u | 3 | 0.8473672 | 23.05803 | 185975.592 | 98.75 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.8677861 | 23.61366 | 190457.030 | 96.17 |
| ^1B1g | 2 | 0.8717336 | 23.72108 | 191323.408 | 96.13 |
| ^1B1g | 3 | 1.0054790 | 27.36048 | 220677.131 | 94.65 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.8589269 | 23.37259 | 188512.663 | 98.81 |
| ^3B1g | 2 | 0.8728460 | 23.75135 | 191567.546 | 98.73 |
| ^3B1g | 3 | 0.9923624 | 27.00355 | 217798.367 | 98.70 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.6002205 | 16.33283 | 131733.176 | 95.56 |
| ^1B1u | 2 | 0.6374630 | 17.34625 | 139906.960 | 95.17 |
| ^1B1u | 3 | 0.7140526 | 19.43036 | 156716.427 | 95.48 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.5566146 | 15.14625 | 122162.772 | 99.22 |
| ^3B1u | 2 | 0.6320158 | 17.19802 | 138711.431 | 98.58 |
| ^3B1u | 3 | 0.7061029 | 19.21404 | 154971.675 | 98.60 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.5906253 | 16.07173 | 129627.275 | 95.43 |
| ^1B2g | 2 | 0.6220515 | 16.92688 | 136524.523 | 95.95 |
| ^1B2g | 3 | 0.8906064 | 24.23463 | 195465.518 | 95.69 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.5561331 | 15.13315 | 122057.108 | 99.00 |
| ^3B2g | 2 | 0.6076845 | 16.53594 | 133371.323 | 98.79 |
| ^3B2g | 3 | 0.8807567 | 23.96661 | 193303.741 | 98.67 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.5906253 | 16.07173 | 129627.275 | 95.43 |
| ^1B3g | 2 | 0.6220515 | 16.92688 | 136524.523 | 95.95 |
| ^1B3g | 3 | 0.8906064 | 24.23463 | 195465.518 | 95.69 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.5561331 | 15.13315 | 122057.108 | 99.00 |
| ^3B3g | 2 | 0.6076845 | 16.53594 | 133371.323 | 98.79 |
| ^3B3g | 3 | 0.8807567 | 23.96661 | 193303.741 | 98.67 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.8247510 | 22.44262 | 181011.918 | 97.11 |
| ^1Au | 2 | 0.8264179 | 22.48797 | 181377.755 | 96.25 |
| ^1Au | 3 | 0.9846754 | 26.79438 | 216111.269 | 95.55 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.7972400 | 21.69400 | 174973.945 | 99.21 |
| ^3Au | 2 | 0.8218682 | 22.36417 | 180379.218 | 98.83 |
| ^3Au | 3 | 0.9729204 | 26.47451 | 213531.345 | 98.69 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -107.4674477762
2 ^1Ag -107.4501912632
3 ^1Ag -107.3617503480
1 ^3Ag -107.5342123277
2 ^3Ag -107.4655596823
3 ^3Ag -107.3742718710
1 ^1B3u -107.4832878185
2 ^1B3u -107.4628879249
3 ^1B3u -107.2363881846
1 ^3B3u -107.5596631441
2 ^3B3u -107.4733834762
3 ^3B3u -107.2478633219
1 ^1B2u -107.4832878185
2 ^1B2u -107.4628879249
3 ^1B2u -107.2363881846
1 ^3B2u -107.5596631441
2 ^3B2u -107.4733834762
3 ^3B2u -107.2478633219
1 ^1B1g -107.2274443873
2 ^1B1g -107.2234968787
3 ^1B1g -107.0897514757
1 ^3B1g -107.2363035764
2 ^3B1g -107.2223845024
3 ^3B1g -107.1028680893
1 ^1B1u -107.4950099545
2 ^1B1u -107.4577674575
3 ^1B1u -107.3811778877
1 ^3B1u -107.5386159250
2 ^3B1u -107.4632146853
3 ^3B1u -107.3891275651
1 ^1B2g -107.5046051469
2 ^1B2g -107.4731789726
3 ^1B2g -107.2046240363
1 ^3B2g -107.5390973650
2 ^3B2g -107.4875460099
3 ^3B2g -107.2144738167
1 ^1B3g -107.5046051469
2 ^1B3g -107.4731789726
3 ^1B3g -107.2046240363
1 ^3B3g -107.5390973650
2 ^3B3g -107.4875460099
3 ^3B3g -107.2144738167
1 ^1Au -107.2704794842
2 ^1Au -107.2688126086
3 ^1Au -107.1105550741
1 ^3Au -107.2979905145
2 ^3Au -107.2733622799
3 ^3Au -107.1223100715
Total SCF energy: -107.6623185511
Total RSTAR energy: -108.0952304754
Total CC3 energy: -108.1061236487
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.6262985 | 17.04245 | 137456.637 | 94.95 |
| ^1Ag | 2 | 0.6416324 | 17.45971 | 140822.028 | 94.44 |
| ^1Ag | 3 | 0.7303471 | 19.87375 | 160292.649 | 93.95 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.5603210 | 15.24711 | 122976.240 | 99.05 |
| ^3Ag | 2 | 0.6274774 | 17.07453 | 137715.361 | 98.07 |
| ^3Ag | 3 | 0.7183223 | 19.54655 | 157653.530 | 98.11 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.6107728 | 16.61997 | 134049.132 | 94.55 |
| ^1B3u | 2 | 0.6299493 | 17.14179 | 138257.900 | 94.43 |
| ^1B3u | 3 | 0.8541451 | 23.24247 | 187463.183 | 94.84 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.5356263 | 14.57513 | 117556.382 | 98.91 |
| ^3B3u | 2 | 0.6199506 | 16.86971 | 136063.424 | 98.29 |
| ^3B3u | 3 | 0.8435256 | 22.95350 | 185132.469 | 98.35 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.6107728 | 16.61997 | 134049.132 | 94.55 |
| ^1B2u | 2 | 0.6299493 | 17.14179 | 138257.900 | 94.43 |
| ^1B2u | 3 | 0.8541451 | 23.24247 | 187463.183 | 94.84 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.5356263 | 14.57513 | 117556.382 | 98.91 |
| ^3B2u | 2 | 0.6199506 | 16.86971 | 136063.424 | 98.29 |
| ^3B2u | 3 | 0.8435256 | 22.95350 | 185132.469 | 98.35 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.8635105 | 23.49732 | 189518.647 | 95.07 |
| ^1B1g | 2 | 0.8674172 | 23.60362 | 190376.064 | 94.97 |
| ^1B1g | 3 | 1.0015060 | 27.25237 | 219805.165 | 91.85 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.8551759 | 23.27052 | 187689.417 | 98.43 |
| ^3B1g | 2 | 0.8686326 | 23.63670 | 190642.818 | 98.31 |
| ^3B1g | 3 | 0.9904931 | 26.95269 | 217388.110 | 98.34 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.5984522 | 16.28471 | 131345.069 | 94.61 |
| ^1B1u | 2 | 0.6346540 | 17.26981 | 139290.445 | 93.82 |
| ^1B1u | 3 | 0.7123985 | 19.38535 | 156353.387 | 94.29 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.5561289 | 15.13304 | 122056.190 | 99.05 |
| ^3B1u | 2 | 0.6301115 | 17.14621 | 138293.482 | 98.16 |
| ^3B1u | 3 | 0.7045647 | 19.17218 | 154634.085 | 98.22 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.5892330 | 16.03384 | 129321.684 | 94.44 |
| ^1B2g | 2 | 0.6207273 | 16.89085 | 136233.904 | 94.94 |
| ^1B2g | 3 | 0.8854328 | 24.09385 | 194330.036 | 94.31 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.5549827 | 15.10185 | 121804.626 | 98.78 |
| ^3B2g | 2 | 0.6070895 | 16.51974 | 133240.736 | 98.50 |
| ^3B2g | 3 | 0.8764674 | 23.84989 | 192362.357 | 98.20 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.5892330 | 16.03384 | 129321.684 | 94.44 |
| ^1B3g | 2 | 0.6207273 | 16.89085 | 136233.904 | 94.94 |
| ^1B3g | 3 | 0.8854328 | 24.09385 | 194330.036 | 94.31 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.5549827 | 15.10185 | 121804.626 | 98.78 |
| ^3B3g | 2 | 0.6070895 | 16.51974 | 133240.736 | 98.50 |
| ^3B3g | 3 | 0.8764674 | 23.84989 | 192362.357 | 98.20 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.8219747 | 22.36707 | 180402.587 | 96.50 |
| ^1Au | 2 | 0.8228334 | 22.39044 | 180591.053 | 95.29 |
| ^1Au | 3 | 0.9835404 | 26.76350 | 215862.173 | 94.34 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.7956591 | 21.65098 | 174626.980 | 99.03 |
| ^3Au | 2 | 0.8181548 | 22.26313 | 179564.232 | 98.51 |
| ^3Au | 3 | 0.9713942 | 26.43298 | 213196.375 | 98.13 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -107.4798251210
2 ^1Ag -107.4644912728
3 ^1Ag -107.3757765928
1 ^3Ag -107.5458026644
2 ^3Ag -107.4786462906
3 ^3Ag -107.3878013036
1 ^1B3u -107.4953508571
2 ^1B3u -107.4761742996
3 ^1B3u -107.2519785294
1 ^3B3u -107.5704973543
2 ^3B3u -107.4861730677
3 ^3B3u -107.2625980478
1 ^1B2u -107.4953508571
2 ^1B2u -107.4761742996
3 ^1B2u -107.2519785294
1 ^3B2u -107.5704973543
2 ^3B2u -107.4861730677
3 ^3B2u -107.2625980478
1 ^1B1g -107.2426131465
2 ^1B1g -107.2387064696
3 ^1B1g -107.1046176169
1 ^3B1g -107.2509477316
2 ^3B1g -107.2374910489
3 ^3B1g -107.1156305282
1 ^1B1u -107.5076714727
2 ^1B1u -107.4714696775
3 ^1B1u -107.3937251949
1 ^3B1u -107.5499947237
2 ^3B1u -107.4760121750
3 ^3B1u -107.4015589095
1 ^1B2g -107.5168906966
2 ^1B2g -107.4853963036
3 ^1B2g -107.2206908480
1 ^3B2g -107.5511409317
2 ^3B2g -107.4990341816
3 ^3B2g -107.2296562500
1 ^1B3g -107.5168906966
2 ^1B3g -107.4853963036
3 ^1B3g -107.2206908480
1 ^3B3g -107.5511409317
2 ^3B3g -107.4990341816
3 ^3B3g -107.2296562500
1 ^1Au -107.2841489745
2 ^1Au -107.2832902618
3 ^1Au -107.1225832119
1 ^3Au -107.3104645753
2 ^3Au -107.2879688019
3 ^3Au -107.1347294824
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 66449.691 16667.057
Date and time (Linux) : Fri Jan 24 01:02:54 2020
Host name : nazare090.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 18 hours 27 minutes 33 seconds
Total wall time used in DALTON: 4 hours 37 minutes 49 seconds
Date and time (Linux) : Fri Jan 24 01:02:54 2020
Host name : nazare090.cluster
Reference in New Issue View Git Blame Copy Permalink