loos/BSE-PES
1
0
Fork 0
Code Issues Pull Requests Releases Wiki Activity
6ff9ad3d11
BSE-PES/Data/diatomics/F2/QZ-FC/f2_f2-22.out
Pierre-Francois Loos 6ff9ad3d11 revision
2020-03-20 00:05:50 +01:00

17822 lines
810 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) : Wed Jan 22 20:05:39 2020
Host name : nazare063.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/F2/QZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
2 0
*CCEXCI
.NCCEXCI
3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVQZ
N2/Scan
Dalton Run w/o symmetry
AtomTypes=1 Charge=0 Cartesian
Charge=9.0 Atoms=2
F 0.0000000 0.0000000000 0.000
F 0.00000000 0.0000000000 2.200
*******************************************************************
*********** 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: 9.00000
Number of symmetry independent centers: 2
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 9 :
"/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
----------------------------
9 : 0.00000000 0.00000000 1.10000000 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
---------------
F _1 18.998403
F _2 18.998403
Total mass: 37.996806 amu
Natural abundance: 100.000 %
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
----------------------------------------------------------------------
F 2 9.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
----------------------------------------------------------------------
total: 2 18.0000 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
F / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 1.1000000000
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.1000000000
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
Symmetry Ag ( 1)
1 F z [ 3 - 6 ]/2
Symmetry B3u ( 2)
2 F x [ 1 + 4 ]/2
Symmetry B2u ( 3)
3 F y [ 2 + 5 ]/2
Symmetry B1u ( 5)
4 F z [ 3 + 6 ]/2
Symmetry B2g ( 6)
5 F x [ 1 - 4 ]/2
Symmetry B3g ( 7)
6 F y [ 2 - 5 ]/2
Interatomic separations (in Angstrom):
--------------------------------------
F _1 F _2
------ ------
F _1: 0.000000
F _2: 1.164190 0.000000
Max interatomic separation is 1.1642 Angstrom ( 2.2000 Bohr)
between atoms 2 and 1, "F _2" and "F _1".
Min YX interatomic separation is 1.1642 Angstrom ( 2.2000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F _2 F _1 1.164190
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 12.874629 0.000000 1.000000 0.000000
IC 12.874629 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 39253.87 MHz ( 1.309368 cm-1)
@ Nuclear repulsion energy : 36.818181818182 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 30 16 16 8 30 16 16 8
Symmetry Ag ( 1)
1 F s 1 + 2
2 F s 3 + 4
3 F s 5 + 6
4 F s 7 + 8
5 F s 9 + 10
6 F pz 15 - 16
7 F pz 21 - 22
8 F pz 27 - 28
9 F pz 33 - 34
10 F dxx 35 + 36
11 F dyy 41 + 42
12 F dzz 45 + 46
13 F dxx 47 + 48
14 F dyy 53 + 54
15 F dzz 57 + 58
16 F dxx 59 + 60
17 F dyy 65 + 66
18 F dzz 69 + 70
19 F fxxz 75 - 76
20 F fyyz 85 - 86
21 F fzzz 89 - 90
22 F fxxz 95 - 96
23 F fyyz 105 - 106
24 F fzzz 109 - 110
25 F g500 111 + 112
26 F g500 117 + 118
27 F g500 121 + 122
28 F g500 131 + 132
29 F g500 135 + 136
30 F g500 139 + 140
Symmetry B3u( 2)
31 F px 11 + 12
32 F px 17 + 18
33 F px 23 + 24
34 F px 29 + 30
35 F dxz 39 - 40
36 F dxz 51 - 52
37 F dxz 63 - 64
38 F fxxx 71 + 72
39 F fxyy 77 + 78
40 F fxzz 81 + 82
41 F fxxx 91 + 92
42 F fxyy 97 + 98
43 F fxzz 101 + 102
44 F g500 115 - 116
45 F g500 125 - 126
46 F g500 129 - 130
Symmetry B2u( 3)
47 F py 13 + 14
48 F py 19 + 20
49 F py 25 + 26
50 F py 31 + 32
51 F dyz 43 - 44
52 F dyz 55 - 56
53 F dyz 67 - 68
54 F fxxy 73 + 74
55 F fyyy 83 + 84
56 F fyzz 87 + 88
57 F fxxy 93 + 94
58 F fyyy 103 + 104
59 F fyzz 107 + 108
60 F g500 119 - 120
61 F g500 133 - 134
62 F g500 137 - 138
Symmetry B1g( 4)
63 F dxy 37 + 38
64 F dxy 49 + 50
65 F dxy 61 + 62
66 F fxyz 79 - 80
67 F fxyz 99 - 100
68 F g500 113 + 114
69 F g500 123 + 124
70 F g500 127 + 128
Symmetry B1u( 5)
71 F s 1 - 2
72 F s 3 - 4
73 F s 5 - 6
74 F s 7 - 8
75 F s 9 - 10
76 F pz 15 + 16
77 F pz 21 + 22
78 F pz 27 + 28
79 F pz 33 + 34
80 F dxx 35 - 36
81 F dyy 41 - 42
82 F dzz 45 - 46
83 F dxx 47 - 48
84 F dyy 53 - 54
85 F dzz 57 - 58
86 F dxx 59 - 60
87 F dyy 65 - 66
88 F dzz 69 - 70
89 F fxxz 75 + 76
90 F fyyz 85 + 86
91 F fzzz 89 + 90
92 F fxxz 95 + 96
93 F fyyz 105 + 106
94 F fzzz 109 + 110
95 F g500 111 - 112
96 F g500 117 - 118
97 F g500 121 - 122
98 F g500 131 - 132
99 F g500 135 - 136
100 F g500 139 - 140
Symmetry B2g( 6)
101 F px 11 - 12
102 F px 17 - 18
103 F px 23 - 24
104 F px 29 - 30
105 F dxz 39 + 40
106 F dxz 51 + 52
107 F dxz 63 + 64
108 F fxxx 71 - 72
109 F fxyy 77 - 78
110 F fxzz 81 - 82
111 F fxxx 91 - 92
112 F fxyy 97 - 98
113 F fxzz 101 - 102
114 F g500 115 + 116
115 F g500 125 + 126
116 F g500 129 + 130
Symmetry B3g( 7)
117 F py 13 - 14
118 F py 19 - 20
119 F py 25 - 26
120 F py 31 - 32
121 F dyz 43 + 44
122 F dyz 55 + 56
123 F dyz 67 + 68
124 F fxxy 73 - 74
125 F fyyy 83 - 84
126 F fyzz 87 - 88
127 F fxxy 93 - 94
128 F fyyy 103 - 104
129 F fyzz 107 - 108
130 F g500 119 + 120
131 F g500 133 + 134
132 F g500 137 + 138
Symmetry Au ( 8)
133 F dxy 37 - 38
134 F dxy 49 - 50
135 F dxy 61 - 62
136 F fxyz 79 + 80
137 F fxyz 99 + 100
138 F g500 113 - 114
139 F g500 123 - 124
140 F 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 2.43 seconds
Total CPU time used in HERMIT: 2.64 seconds
Total wall time used in HERMIT: 0.67 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
-26.391465 -1.938391 -0.768459
Huckel EHT eigenvalues for symmetry : 2
-0.840192
Huckel EHT eigenvalues for symmetry : 3
-0.840192
Huckel EHT eigenvalues for symmetry : 5
-26.392756 -1.391026 -0.488304
Huckel EHT eigenvalues for symmetry : 6
-0.619808
Huckel EHT eigenvalues for symmetry : 7
-0.619808
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Jan 22 20:05:40 2020
Host name : nazare063.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 18
@ 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 9 | 3 1 1 0 2 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 18 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 0.23 seconds
WALL time used in FORMSUP is 0.23 seconds
@ 1 -198.479199533 3.08D+00 -1.98D+02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.997272
@ MULPOP F _1 0.00; F _2 0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -198.720345514 6.83D-01 -2.41D-01 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.993595
@ MULPOP F _1 -0.00; F _2 -0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -198.734892259 1.51D-01 -1.45D-02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.997924
@ MULPOP F _1 -0.00; F _2 -0.00;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -198.736192675 4.89D-02 -1.30D-03 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.996359
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 5 -198.736302609 7.41D-03 -1.10D-04 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.996781
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 6 -198.736305391 8.89D-04 -2.78D-06 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.996729
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 7 -198.736305444 1.04D-04 -5.28D-08 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.996733
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 8 -198.736305445 1.03D-05 -7.45D-10 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.996732
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 9 -198.736305445 9.76D-07 -7.39D-12 3 1 1 0 2 1 1 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -198.736305444891 9.76D-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 : 18
Orbital occupations : 3 1 1 0 2 1 1 0
Sym Hartree-Fock orbital energies
1 Ag -26.40093198 -1.95019314 -0.85411412 0.45932582 0.62921862
1.37954700 1.92789956 2.03051237 2.57980109 4.08401232
4.64552950 5.04402687 5.18702925 5.19902301 6.78855810
10.63324937 11.10395930 11.86371512 11.90605786 14.69803842
14.86529085 15.12996874 15.13714159
2 B3u -0.88844150 0.54687409 1.53093865 2.08027848 4.20869297
4.28250507 5.12414170 5.64333385 11.30661721 11.52839618
14.33910924 14.76037361 15.08988177 15.94690158 31.17569342
33.83054159
3 B2u -0.88844150 0.54687409 1.53093865 2.08027848 4.20869297
4.28250507 5.12414170 5.64333385 11.30661721 11.52839618
14.33910924 14.76037361 15.08988177 15.94690158 31.17569342
33.83054159
4 B1g 1.37954700 4.08401232 5.18702925 11.10395930 11.86371512
14.86529085 15.12996874 31.16424701
5 B1u -26.40042377 -1.41399076 0.31228639 0.60027431 0.95275859
1.81257622 1.97696709 2.42537258 3.95340115 4.74630273
5.24731671 5.37883549 5.51940484 6.91050298 8.43345506
11.48984541 11.94843148 13.12808101 13.21609001 14.58876499
14.96226038 15.67230146
6 B2g -0.59919777 0.67422510 2.16216910 2.52487523 4.68370164
5.22676185 5.59298491 6.75912173 12.23784412 13.80916634
14.36844628 15.26286191 15.71241768 16.93157710 31.77734723
34.30575849
7 B3g -0.59919777 0.67422510 2.16216910 2.52487523 4.68370164
5.22676185 5.59298491 6.75912173 12.23784412 13.80916634
14.36844628 15.26286191 15.71241768 16.93157710 31.77734723
34.30575849
8 Au 1.81257622 5.24731671 5.51940484 11.94843148 13.21609001
14.96226038 15.67230146 31.44084644
E(LUMO) : 0.31228639 au (symmetry 5)
- E(HOMO) : -0.59919777 au (symmetry 7)
------------------------------------------
gap : 0.91148416 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.594 0.319
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -198.736305444891
@ Nuclear repulsion: 36.818181818182
@ Electronic energy: -235.554487263073
@ Final gradient norm: 0.000000975581
Date and time (Linux) : Wed Jan 22 20:05:40 2020
Host name : nazare063.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 22Jan20 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (Ag )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :s 0.7084 -0.0079 0.0035 0.0867 -0.0153 -0.0000 0.1940
2 F :s 0.0052 0.6235 0.2227 0.0613 -0.0314 -0.0000 1.1033
3 F :s -0.0001 0.0049 -0.0201 -0.8712 0.2132 -0.0000 -2.0214
4 F :s -0.0016 -0.0123 0.0162 0.0626 -0.0141 0.0000 2.0691
5 F :s -0.0020 -0.0635 0.1640 3.0741 -0.4116 0.0000 3.2961
6 F :pz -0.0072 -0.1696 0.6484 -0.1250 -0.1839 -0.0000 -0.0727
7 F :pz 0.0036 -0.0118 -0.0037 0.1089 0.5555 -0.0000 -0.5886
8 F :pz 0.0042 0.0281 0.0039 -0.5574 -2.5309 0.0000 2.4111
9 F :pz 0.0016 0.0314 -0.0446 0.2592 1.4552 0.0000 -0.7126
10 F :dxx -0.0005 0.0008 0.0010 -0.0315 0.0050 0.0042 -0.0679
11 F :dyy -0.0005 0.0008 0.0010 -0.0315 0.0050 -0.0042 -0.0679
12 F :dzz -0.0001 0.0029 -0.0030 -0.0318 0.0077 0.0000 -0.0582
13 F :dxx 0.0010 -0.0026 0.0008 -0.0582 0.0090 0.0262 -0.1535
14 F :dyy 0.0010 -0.0026 0.0008 -0.0582 0.0090 -0.0262 -0.1535
15 F :dzz -0.0008 0.0049 -0.0091 -0.0667 0.0349 -0.0000 -0.1396
16 F :dxx 0.0000 0.0008 -0.0092 -0.5761 0.1573 0.3314 -1.2810
17 F :dyy 0.0000 0.0008 -0.0092 -0.5761 0.1573 -0.3314 -1.2810
18 F :dzz 0.0001 0.0102 -0.0278 -0.5784 0.1384 -0.0000 -0.8843
19 F :fxxz -0.0001 0.0004 -0.0005 0.0032 0.0134 -0.0003 -0.0103
20 F :fyyz -0.0001 0.0004 -0.0005 0.0032 0.0134 0.0003 -0.0103
21 F :fzzz -0.0001 -0.0006 0.0011 0.0034 0.0102 0.0000 -0.0081
22 F :fxxz -0.0002 -0.0012 -0.0032 0.0536 0.2712 -0.0052 -0.2700
23 F :fyyz -0.0002 -0.0012 -0.0032 0.0536 0.2712 0.0052 -0.2700
24 F :fzzz -0.0002 -0.0052 0.0021 0.0588 0.2617 -0.0000 -0.2606
25 F :g500 -0.0001 0.0002 -0.0001 -0.0106 0.0022 -0.0067 -0.0217
26 F :g500 -0.0003 0.0005 -0.0001 -0.0212 0.0043 -0.0000 -0.0434
27 F :g500 -0.0001 0.0005 -0.0002 -0.0205 0.0045 -0.0069 -0.0491
28 F :g500 -0.0001 0.0002 -0.0001 -0.0106 0.0022 0.0067 -0.0217
29 F :g500 -0.0001 0.0005 -0.0002 -0.0205 0.0045 0.0069 -0.0491
30 F :g500 0.0000 0.0009 -0.0008 -0.0105 0.0031 0.0000 -0.0258
Orbital 8 9 10 11 12 13
1 F :s -0.1232 -0.0334 0.0000 -0.0336 0.4020 -0.0000
2 F :s -0.7672 -0.2447 0.0000 0.1890 0.8810 -0.0000
3 F :s 1.1203 0.4999 -0.0000 0.8187 -5.6212 0.0000
4 F :s -1.5377 -1.6406 0.0000 -1.8777 9.3177 -0.0000
5 F :s -1.4289 0.2086 -0.0000 0.0514 2.9214 -0.0000
6 F :pz -0.4088 0.4382 -0.0000 -0.6542 -0.0842 0.0000
7 F :pz -1.1573 1.5392 0.0000 0.3486 -0.2109 0.0000
8 F :pz 5.1811 -5.5535 -0.0000 -0.8051 0.7549 -0.0000
9 F :pz -0.9446 0.2046 0.0000 -0.0082 -0.1082 -0.0000
10 F :dxx 0.0369 0.0144 -0.0067 0.0552 -0.1638 0.0733
11 F :dyy 0.0369 0.0144 0.0067 0.0552 -0.1638 -0.0733
12 F :dzz 0.0421 0.0024 -0.0000 -0.0499 -0.1828 0.0000
13 F :dxx 0.0684 0.0048 0.0080 0.0637 -0.4072 0.0190
14 F :dyy 0.0684 0.0048 -0.0080 0.0637 -0.4072 -0.0190
15 F :dzz 0.0971 0.1136 -0.0000 0.0582 -0.4753 0.0000
16 F :dxx 0.4191 -0.0920 0.0816 -0.0838 -1.5031 -0.2222
17 F :dyy 0.4191 -0.0920 -0.0816 -0.0838 -1.5031 0.2222
18 F :dzz 0.8663 0.6609 -0.0000 0.4769 -1.4999 0.0000
19 F :fxxz -0.0252 0.0213 -0.0287 0.0056 -0.0014 -0.0039
20 F :fyyz -0.0252 0.0213 0.0287 0.0056 -0.0014 0.0039
21 F :fzzz -0.0224 0.0205 0.0000 0.0104 0.0027 -0.0000
22 F :fxxz -0.5515 0.6549 0.3266 0.1315 -0.1500 0.0282
23 F :fyyz -0.5515 0.6549 -0.3266 0.1315 -0.1500 -0.0282
24 F :fzzz -0.5505 0.6647 0.0000 0.2283 -0.0406 0.0000
25 F :g500 0.0158 0.0121 -0.0058 0.0295 -0.0582 0.0472
26 F :g500 0.0317 0.0242 -0.0000 0.0590 -0.1163 0.0000
27 F :g500 0.0211 -0.0027 -0.0092 -0.0183 -0.1266 0.0545
28 F :g500 0.0158 0.0121 0.0058 0.0295 -0.0582 -0.0472
29 F :g500 0.0211 -0.0027 0.0092 -0.0183 -0.1266 -0.0545
30 F :g500 0.0082 -0.0093 0.0000 -0.0352 -0.0720 -0.0000
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :px 0.6733 0.3089 0.1900 -0.7131 0.2505 0.0000 -0.5618
2 F :px -0.0038 -0.4983 0.0054 -1.6209 -0.2719 -0.0000 1.2552
3 F :px 0.0021 2.3691 0.0292 6.9636 1.4150 0.0000 -6.7821
4 F :px -0.0373 -1.0601 -0.0565 -0.6646 -0.2209 -0.0000 0.6513
5 F :dxz -0.0034 -0.0022 0.0100 0.0012 0.0701 -0.0000 0.0322
6 F :dxz -0.0050 -0.0010 0.0670 0.0164 0.0039 0.0000 0.0139
7 F :dxz -0.0158 -0.0196 0.6292 0.1338 -0.3096 0.0000 -0.1204
8 F :fxxx -0.0001 -0.0127 0.0010 -0.0324 -0.0201 0.0140 0.0701
9 F :fxyy -0.0001 -0.0127 0.0010 -0.0324 -0.0201 -0.0419 0.0701
10 F :fxzz 0.0013 -0.0108 -0.0028 -0.0317 0.0019 0.0000 0.0766
11 F :fxxx -0.0012 -0.2473 -0.0004 -0.7585 -0.1410 -0.1461 1.0451
12 F :fxyy -0.0012 -0.2473 -0.0004 -0.7585 -0.1410 0.4384 1.0451
13 F :fxzz 0.0042 -0.2479 0.0180 -0.7654 -0.5198 -0.0000 0.9205
14 F :g500 -0.0005 0.0008 -0.0129 -0.0007 0.0523 0.0026 0.0172
15 F :g500 -0.0005 0.0008 -0.0129 -0.0007 0.0523 -0.0079 0.0172
16 F :g500 -0.0013 -0.0010 -0.0119 -0.0033 0.0492 -0.0000 0.0214
Orbital 8 9 10 11
1 F :px 0.0088 -0.3220 -0.0000 5.3131
2 F :px -0.0931 0.0781 0.0000 -2.5312
3 F :px 0.3639 1.0139 0.0000 -5.7508
4 F :px 0.0024 0.0076 0.0000 -1.0881
5 F :dxz 0.1436 -0.0213 0.0000 -0.0193
6 F :dxz -0.0486 0.5600 -0.0000 0.2694
7 F :dxz -0.4383 -0.0722 -0.0000 -0.0040
8 F :fxxx 0.0011 -0.0434 -0.0025 0.0357
9 F :fxyy 0.0011 -0.0434 0.0074 0.0357
10 F :fxzz -0.0264 0.0727 0.0000 0.0748
11 F :fxxx -0.1520 -0.1139 -0.0070 0.5657
12 F :fxyy -0.1520 -0.1139 0.0210 0.5657
13 F :fxzz 0.2154 -0.1792 -0.0000 0.5289
14 F :g500 0.0839 0.0964 -0.1420 -0.0309
15 F :g500 0.0839 0.0964 0.4260 -0.0309
16 F :g500 0.1134 -0.2477 0.0000 -0.0327
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :py 0.6733 0.3089 0.1900 -0.7131 0.2505 -0.0000 -0.5618
2 F :py -0.0038 -0.4983 0.0054 -1.6209 -0.2719 0.0000 1.2552
3 F :py 0.0021 2.3691 0.0292 6.9636 1.4150 0.0000 -6.7821
4 F :py -0.0373 -1.0601 -0.0565 -0.6646 -0.2209 0.0000 0.6513
5 F :dyz -0.0034 -0.0022 0.0100 0.0012 0.0701 0.0000 0.0322
6 F :dyz -0.0050 -0.0010 0.0670 0.0164 0.0039 -0.0000 0.0139
7 F :dyz -0.0158 -0.0196 0.6292 0.1338 -0.3096 0.0000 -0.1204
8 F :fxxy -0.0001 -0.0127 0.0010 -0.0324 -0.0201 -0.0419 0.0701
9 F :fyyy -0.0001 -0.0127 0.0010 -0.0324 -0.0201 0.0140 0.0701
10 F :fyzz 0.0013 -0.0108 -0.0028 -0.0317 0.0019 -0.0000 0.0766
11 F :fxxy -0.0012 -0.2473 -0.0004 -0.7585 -0.1410 0.4384 1.0451
12 F :fyyy -0.0012 -0.2473 -0.0004 -0.7585 -0.1410 -0.1461 1.0451
13 F :fyzz 0.0042 -0.2479 0.0180 -0.7654 -0.5198 -0.0000 0.9205
14 F :g500 -0.0005 0.0008 -0.0129 -0.0007 0.0523 -0.0079 0.0172
15 F :g500 -0.0005 0.0008 -0.0129 -0.0007 0.0523 0.0026 0.0172
16 F :g500 -0.0013 -0.0010 -0.0119 -0.0033 0.0492 0.0000 0.0214
Orbital 8 9 10 11
1 F :py 0.0088 -0.3220 -0.0000 5.3131
2 F :py -0.0931 0.0781 0.0000 -2.5312
3 F :py 0.3639 1.0139 0.0000 -5.7508
4 F :py 0.0024 0.0076 0.0000 -1.0881
5 F :dyz 0.1436 -0.0213 0.0000 -0.0193
6 F :dyz -0.0486 0.5600 -0.0000 0.2694
7 F :dyz -0.4383 -0.0722 -0.0000 -0.0040
8 F :fxxy 0.0011 -0.0434 0.0074 0.0357
9 F :fyyy 0.0011 -0.0434 -0.0025 0.0357
10 F :fyzz -0.0264 0.0727 0.0000 0.0748
11 F :fxxy -0.1520 -0.1139 0.0210 0.5657
12 F :fyyy -0.1520 -0.1139 -0.0070 0.5657
13 F :fyzz 0.2154 -0.1792 -0.0000 0.5289
14 F :g500 0.0839 0.0964 0.4260 -0.0309
15 F :g500 0.0839 0.0964 -0.1420 -0.0309
16 F :g500 0.1134 -0.2477 0.0000 -0.0327
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :dxy 0.0084 -0.0134 0.1467 -0.0059 0.0000 -0.1790 -0.0409
2 F :dxy 0.0524 0.0160 0.0381 -0.1399 -0.0000 3.9001 0.9803
3 F :dxy 0.6629 0.1632 -0.4444 0.0004 -0.0000 0.1054 -0.0041
4 F :fxyz -0.0006 -0.0573 -0.0077 -0.0173 0.0000 -0.1989 0.7867
5 F :fxyz -0.0104 0.6531 0.0564 0.0858 -0.0000 0.0785 -0.3059
6 F :g500 -0.0135 -0.0117 0.0945 -0.0596 -0.2038 -0.4977 -0.1244
7 F :g500 -0.0135 -0.0117 0.0945 -0.0596 0.2038 -0.4977 -0.1244
8 F :g500 -0.0138 -0.0183 0.1090 0.4536 0.0000 -0.4696 -0.1242
Orbital 8
1 F :dxy -3.7844
2 F :dxy 15.3286
3 F :dxy -0.4267
6 F :g500 -1.6349
7 F :g500 -1.6349
8 F :g500 -1.6424
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :s 0.7084 -0.0037 0.0041 -0.0306 0.0977 -0.0000 -0.0907
2 F :s 0.0052 0.6955 -0.3075 -0.1841 0.1330 -0.0000 -0.4932
3 F :s -0.0001 0.0069 0.0614 0.0879 -1.3835 -0.0000 0.3154
4 F :s -0.0012 0.0108 -0.0118 0.1255 -1.2464 0.0000 0.4634
5 F :s -0.0015 0.0315 -2.0317 1.1640 12.6830 -0.0000 1.6954
6 F :pz -0.0068 0.1640 0.5140 0.6300 0.0811 -0.0000 -0.7571
7 F :pz 0.0041 -0.0014 0.0712 -0.1324 -0.0666 -0.0000 -0.2394
8 F :pz 0.0012 -0.0257 -0.2796 0.6464 0.2326 0.0000 0.6588
9 F :pz 0.0014 -0.0229 1.4644 -1.6882 -3.6923 0.0000 -1.4742
10 F :dxx -0.0005 0.0023 -0.0018 0.0054 -0.0398 -0.0021 0.0172
11 F :dyy -0.0005 0.0023 -0.0018 0.0054 -0.0398 0.0021 0.0172
12 F :dzz -0.0001 0.0002 -0.0046 0.0193 -0.0333 -0.0000 0.0538
13 F :dxx 0.0010 -0.0001 -0.0032 0.0145 -0.0920 -0.0396 0.0489
14 F :dyy 0.0010 -0.0001 -0.0032 0.0145 -0.0920 0.0396 0.0489
15 F :dzz -0.0008 -0.0013 0.0345 -0.0396 -0.1369 -0.0000 -0.1106
16 F :dxx 0.0001 0.0056 0.0743 0.0149 -1.2179 -0.4280 0.0805
17 F :dyy 0.0001 0.0056 0.0743 0.0149 -1.2179 0.4280 0.0805
18 F :dzz 0.0006 -0.0011 -0.0800 0.4103 -0.9726 0.0000 1.5064
19 F :fxxz -0.0001 0.0000 0.0049 -0.0092 -0.0017 0.0000 -0.0251
20 F :fyyz -0.0001 0.0000 0.0049 -0.0092 -0.0017 -0.0000 -0.0251
21 F :fzzz -0.0001 0.0004 0.0025 -0.0046 -0.0004 0.0000 -0.0109
22 F :fxxz 0.0001 0.0010 0.0418 -0.0786 -0.0220 -0.0033 -0.1697
23 F :fyyz 0.0001 0.0010 0.0418 -0.0786 -0.0220 0.0033 -0.1697
24 F :fzzz 0.0000 0.0019 0.0704 -0.1399 -0.0697 -0.0000 -0.3537
25 F :g500 -0.0001 0.0004 0.0005 0.0009 -0.0147 0.0091 0.0035
26 F :g500 -0.0003 0.0008 0.0011 0.0017 -0.0294 -0.0000 0.0070
27 F :g500 -0.0001 0.0006 -0.0005 0.0048 -0.0285 0.0078 0.0143
28 F :g500 -0.0001 0.0004 0.0005 0.0009 -0.0147 -0.0091 0.0035
29 F :g500 -0.0001 0.0006 -0.0005 0.0048 -0.0285 -0.0078 0.0143
30 F :g500 0.0000 0.0001 -0.0034 0.0096 -0.0087 0.0000 0.0266
Orbital 8 9 10 11 12
1 F :s -0.2166 0.0576 0.0214 -0.0000 0.3904
2 F :s -1.2631 0.2705 0.0204 -0.0000 0.8542
3 F :s 2.9352 -0.9904 1.6329 -0.0000 -6.7434
4 F :s -1.5605 -2.0279 -3.3485 0.0000 9.7785
5 F :s -12.7010 -0.6674 -5.0889 -0.0000 9.2610
6 F :pz 0.0937 0.2813 -0.2702 -0.0000 -0.1663
7 F :pz 0.0356 -5.2680 0.0449 0.0000 0.2209
8 F :pz 0.1948 22.2269 -0.0485 -0.0000 -1.7062
9 F :pz 2.8798 0.3358 1.9600 0.0000 -1.5718
10 F :dxx 0.0810 -0.0230 0.0055 0.0643 -0.1668
11 F :dyy 0.0810 -0.0230 0.0055 -0.0643 -0.1668
12 F :dzz 0.0583 -0.0222 -0.0284 -0.0000 -0.1807
13 F :dxx 0.2134 -0.0750 0.0240 0.0086 -0.4952
14 F :dyy 0.2134 -0.0750 0.0240 -0.0086 -0.4952
15 F :dzz 0.2690 -0.0320 0.5341 -0.0000 -0.6152
16 F :dxx 2.1703 -0.5332 0.8220 -0.1750 -2.3402
17 F :dyy 2.1703 -0.5332 0.8220 0.1750 -2.3402
18 F :dzz 1.2343 -3.6554 -1.0652 0.0000 -1.5861
19 F :fxxz 0.0028 -0.0244 0.0592 0.0170 0.0128
20 F :fyyz 0.0028 -0.0244 0.0592 -0.0170 0.0128
21 F :fzzz -0.0025 -0.0340 0.0276 0.0000 0.0159
22 F :fxxz -0.0027 -1.8713 0.2836 -0.2410 0.2015
23 F :fyyz -0.0027 -1.8713 0.2836 0.2410 0.2015
24 F :fzzz 0.1015 -1.9049 0.7891 -0.0000 0.0704
25 F :g500 0.0300 -0.0133 0.0126 0.0416 -0.0636
26 F :g500 0.0600 -0.0266 0.0251 -0.0000 -0.1271
27 F :g500 0.0589 -0.0059 0.0166 0.0346 -0.1381
28 F :g500 0.0300 -0.0133 0.0126 -0.0416 -0.0636
29 F :g500 0.0589 -0.0059 0.0166 -0.0346 -0.1381
30 F :g500 0.0182 -0.0027 -0.0361 0.0000 -0.0604
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :px 0.7617 -0.3104 -0.5702 -0.2817 0.0000 -0.5422 0.3750
2 F :px -0.0030 0.5706 -1.3477 -1.5623 -0.0000 1.4228 -1.0597
3 F :px 0.0013 -2.6501 5.8132 6.3592 0.0000 -7.4041 4.5257
4 F :px 0.0428 1.8438 -1.2582 -0.2888 -0.0000 1.0438 -0.0965
5 F :dxz 0.0003 0.0018 0.0025 0.0100 0.0000 0.0577 0.1575
6 F :dxz 0.0006 0.0061 0.0510 -0.0945 -0.0000 0.0439 0.0168
7 F :dxz 0.0013 -0.0310 0.7448 -1.3627 -0.0000 -0.3087 -1.3380
8 F :fxxx 0.0003 0.0122 -0.0264 -0.0182 0.0134 0.0712 -0.0201
9 F :fxyy 0.0003 0.0122 -0.0264 -0.0182 -0.0402 0.0712 -0.0201
10 F :fxzz 0.0006 0.0117 -0.0224 -0.0279 0.0000 0.0632 -0.0471
11 F :fxxx 0.0007 0.2710 -0.6223 -0.6648 -0.1556 1.0670 -0.6323
12 F :fxyy 0.0007 0.2710 -0.6223 -0.6648 0.4668 1.0670 -0.6323
13 F :fxzz 0.0012 0.2760 -0.6597 -0.6203 -0.0000 1.1124 -0.2827
14 F :g500 -0.0000 0.0022 -0.0152 0.0263 -0.0012 0.0388 0.1065
15 F :g500 -0.0000 0.0022 -0.0152 0.0263 0.0037 0.0388 0.1065
16 F :g500 0.0002 0.0001 -0.0068 0.0195 -0.0000 0.0263 0.0814
Orbital 8 9 10 11
1 F :px -0.0604 0.0000 1.2403 5.0862
2 F :px -0.6502 -0.0000 -0.4708 -2.3490
3 F :px 2.4108 -0.0000 -1.6251 -5.8250
4 F :px 0.1408 0.0000 -0.3720 -0.8869
5 F :dxz -0.0534 0.0000 -0.1029 0.0317
6 F :dxz 0.0044 -0.0000 2.1968 -0.9995
7 F :dxz -1.3241 -0.0000 0.4875 -0.1685
8 F :fxxx 0.0165 0.0087 0.0287 0.0355
9 F :fxyy 0.0165 -0.0262 0.0287 0.0355
10 F :fxzz -0.0501 0.0000 -0.1009 0.0622
11 F :fxxx -0.3569 0.0036 0.1594 0.5669
12 F :fxyy -0.3569 -0.0108 0.1594 0.5669
13 F :fxzz 0.7028 0.0000 -0.0737 0.6582
14 F :g500 -0.0263 -0.1466 -0.4109 0.1467
15 F :g500 -0.0263 0.4397 -0.4109 0.1467
16 F :g500 -0.0110 0.0000 -0.0761 0.0923
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :py 0.7617 -0.3104 -0.5702 -0.2817 0.0000 -0.5422 0.3750
2 F :py -0.0030 0.5706 -1.3477 -1.5623 -0.0000 1.4228 -1.0597
3 F :py 0.0013 -2.6501 5.8132 6.3592 0.0000 -7.4041 4.5257
4 F :py 0.0428 1.8438 -1.2582 -0.2888 -0.0000 1.0438 -0.0965
5 F :dyz 0.0003 0.0018 0.0025 0.0100 0.0000 0.0577 0.1575
6 F :dyz 0.0006 0.0061 0.0510 -0.0945 0.0000 0.0439 0.0168
7 F :dyz 0.0013 -0.0310 0.7448 -1.3627 -0.0000 -0.3087 -1.3380
8 F :fxxy 0.0003 0.0122 -0.0264 -0.0182 -0.0402 0.0712 -0.0201
9 F :fyyy 0.0003 0.0122 -0.0264 -0.0182 0.0134 0.0712 -0.0201
10 F :fyzz 0.0006 0.0117 -0.0224 -0.0279 0.0000 0.0632 -0.0471
11 F :fxxy 0.0007 0.2710 -0.6223 -0.6648 0.4668 1.0670 -0.6323
12 F :fyyy 0.0007 0.2710 -0.6223 -0.6648 -0.1556 1.0670 -0.6323
13 F :fyzz 0.0012 0.2760 -0.6597 -0.6203 -0.0000 1.1124 -0.2827
14 F :g500 -0.0000 0.0022 -0.0152 0.0263 0.0037 0.0388 0.1065
15 F :g500 -0.0000 0.0022 -0.0152 0.0263 -0.0012 0.0388 0.1065
16 F :g500 0.0002 0.0001 -0.0068 0.0195 -0.0000 0.0263 0.0814
Orbital 8 9 10 11
1 F :py -0.0604 0.0000 1.2403 5.0862
2 F :py -0.6502 -0.0000 -0.4708 -2.3490
3 F :py 2.4108 -0.0000 -1.6251 -5.8250
4 F :py 0.1408 0.0000 -0.3720 -0.8869
5 F :dyz -0.0534 0.0000 -0.1029 0.0317
6 F :dyz 0.0044 -0.0000 2.1968 -0.9995
7 F :dyz -1.3241 -0.0000 0.4875 -0.1685
8 F :fxxy 0.0165 -0.0262 0.0287 0.0355
9 F :fyyy 0.0165 0.0087 0.0287 0.0355
10 F :fyzz -0.0501 0.0000 -0.1009 0.0622
11 F :fxxy -0.3569 -0.0108 0.1594 0.5669
12 F :fyyy -0.3569 0.0036 0.1594 0.5669
13 F :fyzz 0.7028 0.0000 -0.0737 0.6582
14 F :g500 -0.0263 0.4397 -0.4109 0.1467
15 F :g500 -0.0263 -0.1466 -0.4109 0.1467
16 F :g500 -0.0110 0.0000 -0.0761 0.0923
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :dxy 0.0042 0.1286 0.0974 0.0000 -0.0030 -0.2047 0.0127
2 F :dxy 0.0791 0.0172 -0.0075 -0.0000 0.2722 4.0946 -0.1663
3 F :dxy 0.8560 -0.3501 -0.5742 -0.0000 0.1000 0.1388 -0.1502
4 F :fxyz -0.0000 0.0341 -0.0581 0.0000 -0.1758 -0.0152 -0.8256
5 F :fxyz 0.0065 -0.4820 0.7682 -0.0000 -0.1029 0.0132 0.5438
6 F :g500 -0.0181 0.0832 0.0623 -0.2044 -0.1163 -0.5107 0.0489
7 F :g500 -0.0181 0.0832 0.0623 0.2044 -0.1163 -0.5107 0.0489
8 F :g500 -0.0155 0.0693 0.0743 0.0000 0.4459 -0.5654 -0.1281
Orbital 8
1 F :dxy -3.7944
2 F :dxy 15.3405
3 F :dxy -0.4849
6 F :g500 -1.6345
7 F :g500 -1.6345
8 F :g500 -1.6246
Total CPU time used in SIRIUS : 0.64 seconds
Total wall time used in SIRIUS : 0.33 seconds
Date and time (Linux) : Wed Jan 22 20:05:40 2020
Host name : nazare063.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.4009
Freezing HF-orbital 71 of symmetry 5 and with orbital energy -26.4004
In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 142
Number of t2 amplitudes : 54733
Total number of amplitudes in ccsd : 54875
Iter. 1: Coupled cluster MP2 energy : -199.2830472663801515
Iter. 1: Coupled cluster CC2 energy : -199.2830138002482272
Iter. 2: Coupled cluster CC2 energy : -199.2869757477012058
Iter. 3: Coupled cluster CC2 energy : -199.2874250282202127
Iter. 4: Coupled cluster CC2 energy : -199.2873473960049751
Iter. 5: Coupled cluster CC2 energy : -199.2873475477550187
Iter. 6: Coupled cluster CC2 energy : -199.2873514778892741
Iter. 7: Coupled cluster CC2 energy : -199.2873514025032193
Iter. 8: Coupled cluster CC2 energy : -199.2873514123050427
CC2 energy converged to within 0.10D-07 is -199.287351412305
Final 2-norm of the CC vector function: 3.02742501D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.7363054449
Total MP2 energy: -199.2830472664
Total CC2 energy: -199.2873514123
+--------------------------------------------+
! 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: 54875
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.128
Start vector guessed from diagonal
... selected element no.113
Start vector guessed from diagonal
... selected element no. 28
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8652497049 23.5446421567
2 0.9098065854 24.7570965528
3 0.9492324353 25.8299285012
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.422101707438173
@@ 1 2 -198.377544826878022
@@ 1 3 -198.338118977015426
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.5446 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3894 %
Double Excitation Contribution : 3.6106 %
||T1||/||T2|| : 5.1668
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 113 | | -0.684511 |
| 7 7 | 1 1 | 128 | | 0.684511 |
+-----------------------------------------------------------------------------+
| 6 2 6 2 | 1 1 1 1 | 113 55 | 6383 | -0.039693 |
| 7 3 7 3 | 1 1 1 1 | 128 70 | 8198 | 0.039693 |
| 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | 0.039415 |
| 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | -0.039415 |
| 6 5 2 1 | 1 1 1 2 | 57 29 | 28920 | -0.040358 |
| 6 5 2 1 | 1 2 1 2 | 57 30 | 28921 | -0.044760 |
| 7 5 3 1 | 1 1 1 2 | 72 29 | 29880 | 0.040358 |
| 7 5 3 1 | 1 2 1 2 | 72 30 | 29881 | 0.044760 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.196356
Printed all double excitations greater than 0.038003
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.7571 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2573 %
Double Excitation Contribution : 4.7427 %
||T1||/||T2|| : 4.4816
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | -0.224982 |
| 6 6 | 1 1 | 113 | | 0.642373 |
| 7 7 | 1 1 | 128 | | 0.642373 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 128 113 | 8241 | -0.063063 |
| 6 5 2 1 | 1 1 1 2 | 57 29 | 28920 | 0.047838 |
| 6 5 2 1 | 1 2 1 2 | 57 30 | 28921 | 0.049513 |
| 7 5 3 1 | 1 1 1 2 | 72 29 | 29880 | 0.047838 |
| 7 5 3 1 | 1 2 1 2 | 72 30 | 29881 | 0.049513 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9431
Printed all single excitations greater than 0.195200
Printed all double excitations greater than 0.043556
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.8299 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4355 %
Double Excitation Contribution : 3.5645 %
||T1||/||T2|| : 5.2014
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.914030 |
| 2 2 | 1 1 | 55 | | 0.206167 |
| 3 3 | 1 1 | 70 | | 0.206167 |
+-----------------------------------------------------------------------------+
| 6 1 6 1 | 1 1 1 2 | 113 28 | 6356 | -0.044754 |
| 7 1 7 1 | 1 1 1 2 | 128 28 | 8156 | -0.044754 |
| 1 5 5 1 | 1 1 1 2 | 87 29 | 31065 | 0.039780 |
| 1 5 5 1 | 1 2 1 2 | 87 30 | 31066 | 0.043951 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.196403
Printed all double excitations greater than 0.037760
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 109608
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.128
Start vector guessed from diagonal
... selected element no.113
Start vector guessed from diagonal
... selected element no. 28
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8212309649 22.3468313103
2 0.8498814889 23.1264517270
3 0.9219269463 25.0869083503
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.466120447433013
@@ 1 2 -198.437469923419059
@@ 1 3 -198.365424465967720
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.3468 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9542 %
Double Excitation Contribution (+/-): 0.4713 % / 0.5745 %
||T1||/||T2|| : 9.7271
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.203574 |
| 2 2 | 1 1 | 55 | | -0.225548 |
| 3 3 | 1 1 | 70 | | -0.225548 |
| 6 6 | 1 1 | 113 | | 0.640162 |
| 7 7 | 1 1 | 128 | | 0.640162 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | -0.025989 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.198951
Printed all double excitations greater than 0.020453
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.1265 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7128 %
Double Excitation Contribution (+/-): 0.4208 % / 0.8664 %
||T1||/||T2|| : 8.7572
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 113 | | 0.679995 |
| 7 7 | 1 1 | 128 | | -0.679995 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 128 113 | (-) 8241 | -0.031697 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9622
Printed all single excitations greater than 0.198709
Printed all double excitations greater than 0.022691
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.0869 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7759 %
Double Excitation Contribution (+/-): 0.4244 % / 0.7997 %
||T1||/||T2|| : 8.9829
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.950262 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 85 28 | (+) 3598 | -0.027666 |
| 6 1 6 1 | 1 1 1 2 | 113 28 | (-) 6356 | -0.023604 |
| 7 1 7 1 | 1 1 1 2 | 128 28 | (-) 8156 | -0.023604 |
| 1 5 5 1 | 1 2 1 2 | 87 30 | (-) 31066 | -0.026238 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9516
Printed all single excitations greater than 0.198772
Printed all double excitations greater than 0.022128
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 52664
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 81
Start vector guessed from diagonal
... selected element no. 82
Start vector guessed from diagonal
... selected element no. 31
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3636735647 9.8960610953
2 0.7123384292 19.3837146837
3 0.8881467482 24.1677024004
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.923677847631126
@@ 2 2 -198.575012983133405
@@ 2 3 -198.399204664092196
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8961 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0296 %
Double Excitation Contribution : 2.9704 %
||T1||/||T2|| : 5.7154
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 81 | | 0.899628 |
| 5 6 | 2 1 | 82 | | 0.391564 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.053714 |
| 6 5 1 1 | 13 10 2 2 | 28 38 | 30536 | 0.057842 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.197007
Printed all double excitations greater than 0.034470
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.3837 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6214 %
Double Excitation Contribution : 4.3786 %
||T1||/||T2|| : 4.6731
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 81 | | -0.372068 |
| 5 6 | 2 1 | 82 | | 0.893751 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | 0.043797 |
| 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | 0.050479 |
| 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | 0.048058 |
| 5 5 2 1 | 25 11 1 2 | 55 39 | 30679 | 0.059440 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.195572
Printed all double excitations greater than 0.041850
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.1677 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4150 %
Double Excitation Contribution : 5.5850 %
||T1||/||T2|| : 4.1116
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.958914 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 11 2 2 | 23 38 | 4315 | 0.053536 |
| 6 1 1 5 | 12 15 1 1 | 12 101 | 37828 | 0.087384 |
| 6 1 1 5 | 13 15 1 1 | 13 101 | 37829 | 0.088633 |
| 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | 0.056879 |
| 4 1 7 5 | 4 15 1 1 | 112 101 | 37928 | 0.047619 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.194335
Printed all double excitations greater than 0.047265
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 105212
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 81
Start vector guessed from diagonal
... selected element no. 82
Start vector guessed from diagonal
... selected element no. 31
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3076515745 8.3716251952
2 0.6972685734 18.9736430495
3 0.8679645014 23.6185155282
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.979699837852792
@@ 2 2 -198.590082838863367
@@ 2 3 -198.419386910904535
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3716 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0633 %
Double Excitation Contribution (+/-): 0.2698 % / 0.6669 %
||T1||/||T2|| : 10.2839
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 81 | | 0.892861 |
| 5 6 | 2 1 | 82 | | 0.429367 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.024370 |
| 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | -0.027250 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.199061
Printed all double excitations greater than 0.019357
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.9736 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4706 %
Double Excitation Contribution (+/-): 0.5118 % / 1.0176 %
||T1||/||T2|| : 8.0240
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 81 | | -0.408249 |
| 5 6 | 2 1 | 82 | | 0.882929 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 24 11 1 2 | 54 39 | (+) 30678 | 0.037121 |
| 5 5 2 1 | 24 11 1 2 | 54 39 | (-) 30678 | -0.024768 |
| 5 5 2 1 | 25 11 1 2 | 55 39 | (-) 30679 | -0.024754 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.198465
Printed all double excitations greater than 0.024734
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.6185 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9586 %
Double Excitation Contribution (+/-): 0.7276 % / 1.3138 %
||T1||/||T2|| : 6.9271
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.956065 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 5 15 2 1 | 20 99 | (+) 11388 | -0.038566 |
| 1 5 2 5 | 16 16 1 1 | 46 100 | (+) 11530 | -0.041271 |
| 6 1 1 5 | 12 15 1 1 | 12 101 | (-) 37828 | -0.043434 |
| 6 1 1 5 | 13 15 1 1 | 13 101 | (-) 37829 | -0.044239 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9597
Printed all single excitations greater than 0.197948
Printed all double excitations greater than 0.028576
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 52664
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 89
Start vector guessed from diagonal
... selected element no. 90
Start vector guessed from diagonal
... selected element no. 39
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3636735647 9.8960610953
2 0.7123384292 19.3837146837
3 0.8881467482 24.1677024004
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.923677847631097
@@ 3 2 -198.575012983133377
@@ 3 3 -198.399204664092167
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8961 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0296 %
Double Excitation Contribution : 2.9704 %
||T1||/||T2|| : 5.7154
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 89 | | 0.899628 |
| 5 7 | 2 1 | 90 | | 0.391564 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.053714 |
| 7 5 1 1 | 12 20 1 2 | 12 48 | 31680 | 0.057842 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.197007
Printed all double excitations greater than 0.034470
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.3837 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6214 %
Double Excitation Contribution : 4.3786 %
||T1||/||T2|| : 4.6731
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 89 | | -0.372068 |
| 5 7 | 2 1 | 90 | | 0.893751 |
+-----------------------------------------------------------------------------+
| 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | 0.043797 |
| 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | 0.050479 |
| 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | 0.048058 |
| 5 5 3 1 | 1 21 1 2 | 39 49 | 31823 | 0.059440 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.195572
Printed all double excitations greater than 0.041850
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.1677 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4150 %
Double Excitation Contribution : 5.5850 %
||T1||/||T2|| : 4.1116
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | 0.958914 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 14 21 1 2 | 14 48 | 5466 | 0.053536 |
| 3 1 5 5 | 15 25 1 1 | 81 111 | 39057 | 0.047619 |
| 1 1 7 5 | 23 24 1 1 | 112 110 | 38972 | 0.087384 |
| 1 1 7 5 | 24 24 1 1 | 113 110 | 38973 | 0.088633 |
| 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | 0.056879 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.194335
Printed all double excitations greater than 0.047265
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 105212
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 89
Start vector guessed from diagonal
... selected element no. 90
Start vector guessed from diagonal
... selected element no. 39
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3076515745 8.3716251952
2 0.6972685734 18.9736430495
3 0.8679645014 23.6185155282
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.979699837852763
@@ 3 2 -198.590082838863367
@@ 3 3 -198.419386910904507
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3716 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0633 %
Double Excitation Contribution (+/-): 0.2698 % / 0.6669 %
||T1||/||T2|| : 10.2839
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 89 | | 0.892861 |
| 5 7 | 2 1 | 90 | | 0.429367 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.024370 |
| 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | -0.027250 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.199061
Printed all double excitations greater than 0.019357
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.9736 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4706 %
Double Excitation Contribution (+/-): 0.5118 % / 1.0176 %
||T1||/||T2|| : 8.0240
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 89 | | -0.408249 |
| 5 7 | 2 1 | 90 | | 0.882929 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 8 21 1 2 | 38 49 | (+) 31822 | 0.037121 |
| 8 5 2 1 | 8 21 1 2 | 38 49 | (-) 31822 | -0.024768 |
| 5 5 3 1 | 1 21 1 2 | 39 49 | (-) 31823 | -0.024754 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.198465
Printed all double excitations greater than 0.024734
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.6185 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9586 %
Double Excitation Contribution (+/-): 0.7276 % / 1.3138 %
||T1||/||T2|| : 6.9271
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | 0.956065 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 7 26 2 1 | 22 110 | (+) 12666 | -0.041271 |
| 5 5 7 5 | 24 24 1 1 | 112 108 | (+) 12524 | -0.038566 |
| 1 1 7 5 | 23 24 1 1 | 112 110 | (-) 38972 | -0.043434 |
| 1 1 7 5 | 24 24 1 1 | 113 110 | (-) 38973 | -0.044239 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9597
Printed all single excitations greater than 0.197948
Printed all double excitations greater than 0.028576
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 50936
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no. 70
Start vector guessed from diagonal
... selected element no. 32
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8652498409 23.5446458575
2 0.8653715917 23.5479588673
3 0.9842095681 26.7817047011
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.422101571434894
@@ 4 2 -198.421979820562456
@@ 4 3 -198.303141844190151
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.5446 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9941 %
Double Excitation Contribution : 4.0059 %
||T1||/||T2|| : 4.8952
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 70 | | 0.682998 |
| 7 6 | 1 1 | 55 | | 0.683214 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | -0.040757 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | -0.040746 |
| 8 5 1 1 | 2 26 2 2 | 10 54 | 43302 | 0.040269 |
| 8 5 1 1 | 3 26 2 2 | 11 54 | 43303 | 0.044661 |
| 4 5 5 1 | 3 28 1 1 | 49 28 | 41157 | 0.040282 |
| 4 5 5 1 | 4 28 1 1 | 50 28 | 41158 | 0.044675 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.195953
Printed all double excitations greater than 0.040030
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.5480 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1965 %
Double Excitation Contribution : 3.8035 %
||T1||/||T2|| : 5.0291
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 70 | | -0.682400 |
| 7 6 | 1 1 | 55 | | 0.682463 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 2 26 2 2 | 10 54 | 43302 | -0.040013 |
| 8 5 1 1 | 3 26 2 2 | 11 54 | 43303 | -0.044436 |
| 4 5 5 1 | 3 28 1 1 | 49 28 | 41157 | 0.040017 |
| 4 5 5 1 | 4 28 1 1 | 50 28 | 41158 | 0.044440 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.196160
Printed all double excitations greater than 0.039005
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.7817 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3808 %
Double Excitation Contribution : 5.6192 %
||T1||/||T2|| : 4.0983
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.679273 |
| 3 2 | 1 1 | 17 | | 0.679321 |
+-----------------------------------------------------------------------------+
| 7 1 2 5 | 7 7 1 1 | 23 93 | 46591 | 0.063647 |
| 7 1 2 5 | 8 7 1 1 | 24 93 | 46592 | 0.064411 |
| 3 2 6 6 | 14 5 1 1 | 68 118 | 48736 | 0.063638 |
| 3 2 6 6 | 15 5 1 1 | 69 118 | 48737 | 0.064407 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.194300
Printed all double excitations greater than 0.047410
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 101788
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no. 70
Start vector guessed from diagonal
... selected element no. 32
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8498816187 23.1264552605
2 0.8658924026 23.5621308508
3 0.9772977078 26.5936234147
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.437469793564645
@@ 4 2 -198.421459009736765
@@ 4 3 -198.310053704497392
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.1265 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7128 %
Double Excitation Contribution (+/-): 0.4208 % / 0.8664 %
||T1||/||T2|| : 8.7572
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 70 | | 0.679995 |
| 7 6 | 1 1 | 55 | | 0.679994 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 1 2 | 66 17 | (-) 1922 | 0.005143 |
| 7 1 5 2 | 1 1 1 1 | 66 31 | (-) 3546 | 0.004782 |
| 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 4474 | 0.006760 |
| 7 1 5 2 | 1 11 1 1 | 66 41 | (-) 4706 | -0.004639 |
| 3 6 1 5 | 2 1 2 1 | 17 66 | (-) 7557 | -0.005143 |
| 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 7571 | 0.006761 |
| 4 6 2 5 | 3 1 1 1 | 33 66 | (-) 7573 | -0.004639 |
| 1 6 3 5 | 20 1 1 1 | 58 66 | (-) 7598 | -0.004782 |
| 5 6 7 5 | 21 1 1 1 | 109 66 | (-) 7649 | -0.004802 |
| 7 5 5 6 | 1 1 1 1 | 66 81 | (-) 9346 | 0.004802 |
| 3 1 2 1 | 6 4 1 2 | 22 31 | (+) 15998 | -0.007472 |
| 8 1 5 1 | 2 2 1 2 | 48 29 | (+) 15856 | -0.007077 |
| 7 1 6 1 | 9 27 1 2 | 63 54 | (+) 17971 | -0.007077 |
| 6 1 7 1 | 11 5 1 2 | 80 32 | (+) 16140 | 0.006651 |
| 4 2 1 2 | 3 4 2 1 | 11 58 | (+) 18255 | 0.006651 |
| 2 2 3 2 | 6 2 1 1 | 37 56 | (+) 18113 | -0.007472 |
| 4 5 1 5 | 2 9 2 1 | 10 93 | (+) 21194 | 0.012656 |
| 4 5 1 5 | 2 9 2 1 | 10 93 | (-) 21194 | -0.014652 |
| 4 5 1 5 | 4 9 2 1 | 12 93 | (+) 21196 | -0.007891 |
| 4 5 1 5 | 4 9 2 1 | 12 93 | (-) 21196 | 0.006957 |
| 3 5 2 5 | 9 8 1 1 | 25 92 | (-) 21125 | 0.005432 |
| 3 5 2 5 | 9 9 1 1 | 25 93 | (+) 21209 | -0.005232 |
| 3 5 2 5 | 9 9 1 1 | 25 93 | (-) 21209 | 0.009388 |
| 3 5 2 5 | 11 9 1 1 | 27 93 | (+) 21211 | -0.004665 |
| 3 5 2 5 | 11 9 1 1 | 27 93 | (-) 21211 | 0.005248 |
| 8 5 5 5 | 6 8 1 1 | 52 92 | (+) 21152 | -0.007411 |
| 8 5 5 5 | 6 8 1 1 | 52 92 | (-) 21152 | 0.010000 |
| 8 5 5 5 | 7 8 1 1 | 53 92 | (+) 21153 | -0.007904 |
| 8 5 5 5 | 7 8 1 1 | 53 92 | (-) 21153 | 0.009301 |
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | 0.016552 |
| 8 5 5 5 | 8 9 1 1 | 54 93 | (-) 21238 | 0.007927 |
| 7 5 6 5 | 2 8 1 1 | 56 92 | (+) 21156 | -0.005748 |
| 7 5 6 5 | 2 8 1 1 | 56 92 | (-) 21156 | 0.006695 |
| 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | 0.015147 |
| 7 5 6 5 | 15 9 1 1 | 69 93 | (+) 21253 | -0.008498 |
| 7 5 6 5 | 15 9 1 1 | 69 93 | (-) 21253 | 0.007318 |
| 6 5 7 5 | 10 8 1 1 | 79 92 | (-) 21179 | -0.015891 |
| 6 5 7 5 | 11 8 1 1 | 80 92 | (+) 21180 | -0.008539 |
| 6 5 7 5 | 12 8 1 1 | 81 92 | (-) 21181 | 0.007629 |
| 4 6 1 6 | 2 6 1 1 | 2 118 | (+) 23286 | -0.005748 |
| 4 6 1 6 | 2 6 1 1 | 2 118 | (-) 23286 | 0.006696 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | 0.016552 |
| 4 6 1 6 | 7 7 2 1 | 15 119 | (-) 23383 | 0.007927 |
| 3 6 2 6 | 9 6 1 1 | 25 118 | (+) 23309 | 0.012656 |
| 3 6 2 6 | 9 6 1 1 | 25 118 | (-) 23309 | -0.014652 |
| 3 6 2 6 | 11 6 1 1 | 27 118 | (+) 23311 | -0.007891 |
| 3 6 2 6 | 11 6 1 1 | 27 118 | (-) 23311 | 0.006957 |
| 2 6 3 6 | 9 6 1 1 | 40 118 | (-) 23324 | -0.015891 |
| 2 6 3 6 | 10 6 1 1 | 41 118 | (+) 23325 | -0.008539 |
| 2 6 3 6 | 11 6 1 1 | 42 118 | (-) 23326 | 0.007629 |
| 7 6 6 6 | 1 5 1 1 | 55 117 | (-) 23255 | 0.005432 |
| 7 6 6 6 | 1 6 1 1 | 55 118 | (+) 23339 | -0.005232 |
| 7 6 6 6 | 1 6 1 1 | 55 118 | (-) 23339 | 0.009388 |
| 7 6 6 6 | 3 6 1 1 | 57 118 | (+) 23341 | -0.004665 |
| 7 6 6 6 | 3 6 1 1 | 57 118 | (-) 23341 | 0.005248 |
| 7 6 6 6 | 3 8 1 1 | 57 120 | (+) 23509 | 0.008498 |
| 6 6 7 6 | 13 5 1 1 | 82 117 | (+) 23282 | -0.007411 |
| 6 6 7 6 | 13 5 1 1 | 82 117 | (-) 23282 | 0.010000 |
| 6 6 7 6 | 14 5 1 1 | 83 117 | (+) 23283 | -0.007904 |
| 6 6 7 6 | 14 5 1 1 | 83 117 | (-) 23283 | 0.009301 |
| 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | 0.015148 |
| 6 6 7 6 | 15 6 1 1 | 84 118 | (-) 23368 | 0.007318 |
| 8 5 1 1 | 8 1 1 2 | 8 29 | (-) 41200 | 0.006862 |
| 8 5 1 1 | 2 26 2 2 | 10 54 | (+) 43302 | 0.018692 |
| 8 5 1 1 | 2 26 2 2 | 10 54 | (-) 43302 | -0.019078 |
| 8 5 1 1 | 3 26 2 2 | 11 54 | (+) 43303 | 0.019878 |
| 8 5 1 1 | 3 26 2 2 | 11 54 | (-) 43303 | -0.021456 |
| 8 5 1 1 | 6 26 2 2 | 14 54 | (+) 43306 | -0.005301 |
| 8 5 1 1 | 6 26 2 2 | 14 54 | (-) 43306 | 0.006250 |
| 8 5 1 1 | 3 27 2 2 | 11 55 | (-) 43387 | -0.010892 |
| 8 5 1 1 | 4 27 2 2 | 12 55 | (-) 43388 | -0.007565 |
| 8 5 1 1 | 5 27 2 2 | 13 55 | (-) 43389 | 0.006930 |
| 7 5 2 1 | 5 28 1 1 | 21 28 | (+) 41129 | -0.006469 |
| 7 5 2 1 | 5 28 1 1 | 21 28 | (-) 41129 | 0.009545 |
| 7 5 2 1 | 6 28 1 1 | 22 28 | (-) 41130 | 0.004763 |
| 7 5 2 1 | 7 1 1 2 | 23 29 | (-) 41215 | 0.007491 |
| 7 5 2 1 | 10 27 1 2 | 26 55 | (-) 43402 | -0.013097 |
| 7 5 2 1 | 11 27 1 2 | 27 55 | (-) 43403 | -0.008878 |
| 7 5 2 1 | 12 27 1 2 | 28 55 | (-) 43404 | 0.008075 |
| 6 5 3 1 | 7 26 1 2 | 38 54 | (-) 43330 | 0.006862 |
| 4 5 5 1 | 3 28 1 1 | 49 28 | (+) 41157 | 0.018692 |
| 4 5 5 1 | 3 28 1 1 | 49 28 | (-) 41157 | -0.019078 |
| 4 5 5 1 | 4 28 1 1 | 50 28 | (+) 41158 | 0.019878 |
| 4 5 5 1 | 4 28 1 1 | 50 28 | (-) 41158 | -0.021456 |
| 4 5 5 1 | 7 28 1 1 | 53 28 | (+) 41161 | -0.005301 |
| 4 5 5 1 | 7 28 1 1 | 53 28 | (-) 41161 | 0.006250 |
| 4 5 5 1 | 4 1 1 2 | 50 29 | (-) 41242 | -0.013097 |
| 4 5 5 1 | 5 1 1 2 | 51 29 | (-) 41243 | -0.008878 |
| 4 5 5 1 | 6 1 1 2 | 52 29 | (-) 41244 | 0.008075 |
| 4 5 5 1 | 7 26 1 2 | 53 54 | (-) 43345 | 0.008419 |
| 4 5 5 1 | 8 26 1 2 | 54 54 | (-) 43346 | 0.004559 |
| 3 5 6 1 | 11 1 1 2 | 65 29 | (-) 41257 | -0.010892 |
| 3 5 6 1 | 12 1 1 2 | 66 29 | (-) 41258 | -0.007566 |
| 3 5 6 1 | 13 1 1 2 | 67 29 | (-) 41259 | 0.006930 |
| 3 5 6 1 | 12 25 1 2 | 66 53 | (+) 43274 | -0.006469 |
| 3 5 6 1 | 12 25 1 2 | 66 53 | (-) 43274 | 0.009545 |
| 3 5 6 1 | 13 25 1 2 | 67 53 | (-) 43275 | 0.004763 |
| 3 5 6 1 | 14 26 1 2 | 68 54 | (-) 43360 | 0.007491 |
| 2 5 7 1 | 8 28 1 1 | 77 28 | (-) 41185 | 0.008419 |
| 2 5 7 1 | 9 28 1 1 | 78 28 | (-) 41186 | 0.004559 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.198709
Printed all double excitations greater than 0.004538
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.5621 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5520 %
Double Excitation Contribution (+/-): 0.4685 % / 0.9796 %
||T1||/||T2|| : 8.2498
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 70 | | -0.690923 |
| 7 6 | 1 1 | 55 | | 0.690925 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 1 2 | 66 17 | (-) 1922 | -0.005265 |
| 8 2 6 1 | 1 1 1 2 | 81 16 | (+) 1821 | -0.005456 |
| 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 4474 | -0.007056 |
| 3 6 1 5 | 2 1 2 1 | 17 66 | (-) 7557 | -0.005265 |
| 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 7571 | 0.007056 |
| 3 5 1 6 | 1 9 2 1 | 16 89 | (+) 10224 | 0.005456 |
| 8 5 6 6 | 2 9 1 1 | 82 89 | (-) 10290 | 0.005199 |
| 8 5 6 6 | 1 10 1 1 | 81 90 | (-) 10405 | 0.005199 |
| 3 1 2 1 | 6 4 1 2 | 22 31 | (+) 15998 | -0.007966 |
| 8 1 5 1 | 2 2 1 2 | 48 29 | (+) 15856 | -0.008869 |
| 7 1 6 1 | 9 27 1 2 | 63 54 | (+) 17971 | 0.008869 |
| 6 1 7 1 | 11 5 1 2 | 80 32 | (+) 16140 | 0.007232 |
| 4 2 1 2 | 3 4 2 1 | 11 58 | (+) 18255 | -0.007232 |
| 2 2 3 2 | 6 2 1 1 | 37 56 | (+) 18113 | 0.007966 |
| 4 5 1 5 | 2 9 2 1 | 10 93 | (+) 21194 | 0.013626 |
| 4 5 1 5 | 2 9 2 1 | 10 93 | (-) 21194 | -0.015288 |
| 4 5 1 5 | 4 9 2 1 | 12 93 | (+) 21196 | -0.008193 |
| 4 5 1 5 | 4 9 2 1 | 12 93 | (-) 21196 | 0.007054 |
| 3 5 2 5 | 9 8 1 1 | 25 92 | (-) 21125 | 0.005566 |
| 3 5 2 5 | 9 9 1 1 | 25 93 | (+) 21209 | -0.005364 |
| 3 5 2 5 | 9 9 1 1 | 25 93 | (-) 21209 | 0.009633 |
| 3 5 2 5 | 11 9 1 1 | 27 93 | (-) 21211 | 0.005380 |
| 8 5 5 5 | 6 8 1 1 | 52 92 | (+) 21152 | -0.007628 |
| 8 5 5 5 | 6 8 1 1 | 52 92 | (-) 21152 | 0.010288 |
| 8 5 5 5 | 7 8 1 1 | 53 92 | (+) 21153 | -0.008124 |
| 8 5 5 5 | 7 8 1 1 | 53 92 | (-) 21153 | 0.009558 |
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | 0.019526 |
| 8 5 5 5 | 8 9 1 1 | 54 93 | (-) 21238 | 0.008202 |
| 7 5 6 5 | 2 8 1 1 | 56 92 | (+) 21156 | -0.005888 |
| 7 5 6 5 | 2 8 1 1 | 56 92 | (-) 21156 | 0.006854 |
| 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | 0.016655 |
| 7 5 6 5 | 15 9 1 1 | 69 93 | (+) 21253 | -0.009287 |
| 7 5 6 5 | 15 9 1 1 | 69 93 | (-) 21253 | 0.007211 |
| 6 5 7 5 | 10 8 1 1 | 79 92 | (-) 21179 | -0.016783 |
| 6 5 7 5 | 11 8 1 1 | 80 92 | (+) 21180 | -0.009029 |
| 6 5 7 5 | 12 8 1 1 | 81 92 | (-) 21181 | 0.007825 |
| 4 6 1 6 | 2 6 1 1 | 2 118 | (+) 23286 | 0.005888 |
| 4 6 1 6 | 2 6 1 1 | 2 118 | (-) 23286 | -0.006854 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | -0.019526 |
| 4 6 1 6 | 7 7 2 1 | 15 119 | (-) 23383 | -0.008202 |
| 3 6 2 6 | 9 6 1 1 | 25 118 | (+) 23309 | -0.013626 |
| 3 6 2 6 | 9 6 1 1 | 25 118 | (-) 23309 | 0.015288 |
| 3 6 2 6 | 11 6 1 1 | 27 118 | (+) 23311 | 0.008193 |
| 3 6 2 6 | 11 6 1 1 | 27 118 | (-) 23311 | -0.007054 |
| 2 6 3 6 | 9 6 1 1 | 40 118 | (-) 23324 | 0.016783 |
| 2 6 3 6 | 10 6 1 1 | 41 118 | (+) 23325 | 0.009029 |
| 2 6 3 6 | 11 6 1 1 | 42 118 | (-) 23326 | -0.007825 |
| 7 6 6 6 | 1 5 1 1 | 55 117 | (-) 23255 | -0.005566 |
| 7 6 6 6 | 1 6 1 1 | 55 118 | (+) 23339 | 0.005364 |
| 7 6 6 6 | 1 6 1 1 | 55 118 | (-) 23339 | -0.009633 |
| 7 6 6 6 | 3 6 1 1 | 57 118 | (-) 23341 | -0.005380 |
| 7 6 6 6 | 3 8 1 1 | 57 120 | (+) 23509 | -0.009287 |
| 6 6 7 6 | 13 5 1 1 | 82 117 | (+) 23282 | 0.007628 |
| 6 6 7 6 | 13 5 1 1 | 82 117 | (-) 23282 | -0.010288 |
| 6 6 7 6 | 14 5 1 1 | 83 117 | (+) 23283 | 0.008124 |
| 6 6 7 6 | 14 5 1 1 | 83 117 | (-) 23283 | -0.009558 |
| 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | -0.016655 |
| 6 6 7 6 | 15 6 1 1 | 84 118 | (-) 23368 | -0.007211 |
| 8 5 1 1 | 8 1 1 2 | 8 29 | (-) 41200 | 0.007166 |
| 8 5 1 1 | 2 26 2 2 | 10 54 | (+) 43302 | -0.019825 |
| 8 5 1 1 | 2 26 2 2 | 10 54 | (-) 43302 | 0.020279 |
| 8 5 1 1 | 3 26 2 2 | 11 54 | (+) 43303 | -0.020919 |
| 8 5 1 1 | 3 26 2 2 | 11 54 | (-) 43303 | 0.022512 |
| 8 5 1 1 | 6 26 2 2 | 14 54 | (+) 43306 | 0.005478 |
| 8 5 1 1 | 6 26 2 2 | 14 54 | (-) 43306 | -0.006461 |
| 8 5 1 1 | 3 27 2 2 | 11 55 | (-) 43387 | 0.011808 |
| 8 5 1 1 | 4 27 2 2 | 12 55 | (-) 43388 | 0.007837 |
| 8 5 1 1 | 5 27 2 2 | 13 55 | (-) 43389 | -0.006939 |
| 7 5 2 1 | 5 28 1 1 | 21 28 | (+) 41129 | -0.006759 |
| 7 5 2 1 | 5 28 1 1 | 21 28 | (-) 41129 | 0.009942 |
| 7 5 2 1 | 6 28 1 1 | 22 28 | (-) 41130 | 0.004979 |
| 7 5 2 1 | 7 1 1 2 | 23 29 | (-) 41215 | 0.007783 |
| 7 5 2 1 | 10 27 1 2 | 26 55 | (-) 43402 | 0.014032 |
| 7 5 2 1 | 11 27 1 2 | 27 55 | (-) 43403 | 0.009374 |
| 7 5 2 1 | 12 27 1 2 | 28 55 | (-) 43404 | -0.008393 |
| 6 5 3 1 | 7 26 1 2 | 38 54 | (-) 43330 | -0.007165 |
| 4 5 5 1 | 3 28 1 1 | 49 28 | (+) 41157 | 0.019825 |
| 4 5 5 1 | 3 28 1 1 | 49 28 | (-) 41157 | -0.020279 |
| 4 5 5 1 | 4 28 1 1 | 50 28 | (+) 41158 | 0.020919 |
| 4 5 5 1 | 4 28 1 1 | 50 28 | (-) 41158 | -0.022513 |
| 4 5 5 1 | 7 28 1 1 | 53 28 | (+) 41161 | -0.005478 |
| 4 5 5 1 | 7 28 1 1 | 53 28 | (-) 41161 | 0.006461 |
| 4 5 5 1 | 4 1 1 2 | 50 29 | (-) 41242 | -0.014032 |
| 4 5 5 1 | 5 1 1 2 | 51 29 | (-) 41243 | -0.009374 |
| 4 5 5 1 | 6 1 1 2 | 52 29 | (-) 41244 | 0.008393 |
| 4 5 5 1 | 7 26 1 2 | 53 54 | (-) 43345 | -0.010401 |
| 3 5 6 1 | 11 1 1 2 | 65 29 | (-) 41257 | -0.011808 |
| 3 5 6 1 | 12 1 1 2 | 66 29 | (-) 41258 | -0.007837 |
| 3 5 6 1 | 13 1 1 2 | 67 29 | (-) 41259 | 0.006939 |
| 3 5 6 1 | 12 25 1 2 | 66 53 | (+) 43274 | 0.006759 |
| 3 5 6 1 | 12 25 1 2 | 66 53 | (-) 43274 | -0.009942 |
| 3 5 6 1 | 13 25 1 2 | 67 53 | (-) 43275 | -0.004979 |
| 3 5 6 1 | 14 26 1 2 | 68 54 | (-) 43360 | -0.007783 |
| 2 5 7 1 | 8 28 1 1 | 77 28 | (-) 41185 | 0.010401 |
| 7 1 2 5 | 7 7 1 1 | 23 93 | (-) 46591 | -0.006297 |
| 3 2 6 6 | 14 5 1 1 | 68 118 | (-) 48736 | 0.006297 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.198547
Printed all double excitations greater than 0.004813
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.5936 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8068 %
Double Excitation Contribution (+/-): 0.7860 % / 1.4072 %
||T1||/||T2|| : 6.6780
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.680247 |
| 3 2 | 1 1 | 17 | | 0.680372 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 2 | 81 16 | (+) 1821 | -0.030367 |
| 8 2 6 1 | 2 1 1 2 | 82 16 | (+) 1822 | -0.030170 |
| 3 5 1 6 | 1 9 2 1 | 16 89 | (+) 10224 | -0.030359 |
| 3 5 1 6 | 1 10 2 1 | 16 90 | (+) 10340 | -0.030164 |
| 7 1 2 5 | 7 7 1 1 | 23 93 | (-) 46591 | -0.032680 |
| 7 1 2 5 | 8 7 1 1 | 24 93 | (-) 46592 | -0.032758 |
| 3 2 6 6 | 14 5 1 1 | 68 118 | (-) 48736 | -0.032671 |
| 3 2 6 6 | 15 5 1 1 | 69 118 | (-) 48737 | -0.032751 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.197795
Printed all double excitations greater than 0.029619
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54417
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.114
Start vector guessed from diagonal
... selected element no.129
Start vector guessed from diagonal
... selected element no. 29
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6993129233 19.0292726387
2 0.7223702046 19.6566931793
3 0.8258120585 22.4714892097
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.588038489011012
@@ 5 2 -198.564981207700612
@@ 5 3 -198.461539353783451
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.0293 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1895 %
Double Excitation Contribution : 3.8105 %
||T1||/||T2|| : 5.0242
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 114 | | -0.538599 |
| 3 7 | 1 1 | 129 | | -0.538599 |
| 5 1 | 1 2 | 29 | | 0.568060 |
| 5 1 | 2 2 | 30 | | 0.210861 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 26 3 1 2 | 26 30 | 4173 | -0.046501 |
| 5 1 1 1 | 13 3 2 2 | 41 30 | 4188 | -0.046501 |
| 5 1 1 1 | 28 3 2 2 | 56 30 | 4203 | 0.040052 |
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.048960 |
| 1 6 5 6 | 14 1 1 1 | 100 113 | 16116 | -0.039861 |
| 6 7 2 7 | 14 1 1 1 | 70 128 | 18231 | -0.039861 |
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.048960 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.196152
Printed all double excitations greater than 0.039041
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.6567 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0305 %
Double Excitation Contribution : 3.9695 %
||T1||/||T2|| : 4.9185
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 114 | | -0.690602 |
| 3 7 | 1 1 | 129 | | 0.690602 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 2 1 2 | 27 29 | 4031 | -0.042184 |
| 5 1 1 1 | 14 2 2 2 | 42 29 | 4046 | 0.042184 |
| 5 1 1 1 | 26 3 1 2 | 26 30 | 4173 | -0.046121 |
| 5 1 1 1 | 13 3 2 2 | 41 30 | 4188 | 0.046121 |
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.063475 |
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | 0.063475 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.195990
Printed all double excitations greater than 0.039847
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.4715 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0304 %
Double Excitation Contribution : 3.9696 %
||T1||/||T2|| : 4.9185
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 114 | | 0.413637 |
| 3 7 | 1 1 | 129 | | 0.413637 |
| 5 1 | 1 2 | 29 | | 0.758969 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 2 1 2 | 27 29 | 4031 | 0.045298 |
| 5 1 1 1 | 14 2 2 2 | 42 29 | 4046 | 0.045298 |
| 5 1 1 1 | 28 3 2 2 | 56 30 | 4203 | 0.060801 |
| 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.040881 |
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | 0.041828 |
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | 0.041828 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.195990
Printed all double excitations greater than 0.039848
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108691
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.114
Start vector guessed from diagonal
... selected element no.129
Start vector guessed from diagonal
... selected element no. 29
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5841724823 15.8961418601
2 0.6896408239 18.7660814257
3 0.7102587111 19.3271226749
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.703178930029196
@@ 5 2 -198.597710588418181
@@ 5 3 -198.577092701252127
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.8961 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4067 %
Double Excitation Contribution (+/-): 0.1697 % / 0.4236 %
||T1||/||T2|| : 12.9444
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 29 | | 0.872924 |
| 5 1 | 2 2 | 30 | | 0.466189 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | 0.003307 |
| 5 1 1 1 | 1 1 2 1 | 29 1 | (-) 29 | -0.007066 |
| 5 1 1 1 | 3 1 2 1 | 31 1 | (-) 31 | -0.006971 |
| 5 1 1 1 | 4 1 2 1 | 32 1 | (-) 32 | -0.003788 |
| 5 1 1 1 | 10 1 2 1 | 38 1 | (-) 38 | 0.003760 |
| 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | -0.005647 |
| 5 1 1 1 | 28 2 1 1 | 28 2 | (-) 171 | -0.003847 |
| 5 1 1 1 | 2 2 2 1 | 30 2 | (-) 173 | -0.004661 |
| 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | -0.009726 |
| 5 1 1 1 | 7 2 1 2 | 7 29 | (-) 4011 | 0.006095 |
| 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 4032 | -0.003249 |
| 5 1 1 1 | 15 2 2 2 | 43 29 | (-) 4047 | -0.003249 |
| 5 1 1 1 | 3 3 1 2 | 3 30 | (-) 4150 | -0.004461 |
| 5 1 1 1 | 4 3 1 2 | 4 30 | (-) 4151 | -0.007342 |
| 5 1 1 1 | 6 3 1 2 | 6 30 | (-) 4153 | 0.006557 |
| 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | 0.008194 |
| 5 1 1 1 | 28 3 1 2 | 28 30 | (-) 4175 | -0.004125 |
| 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | 0.008194 |
| 5 1 1 1 | 15 3 2 2 | 43 30 | (-) 4190 | -0.004125 |
| 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | 0.012708 |
| 5 1 1 1 | 27 4 2 2 | 55 31 | (-) 4345 | -0.005254 |
| 5 1 1 1 | 23 6 1 2 | 23 33 | (-) 4599 | -0.003918 |
| 5 1 1 1 | 10 6 2 2 | 38 33 | (-) 4614 | -0.003918 |
| 5 1 1 1 | 24 7 2 2 | 52 34 | (-) 4771 | -0.006375 |
| 5 1 1 1 | 25 7 2 2 | 53 34 | (-) 4772 | -0.004069 |
| 5 1 1 1 | 22 9 2 2 | 50 36 | (-) 5055 | 0.003759 |
| 6 1 2 1 | 2 1 1 1 | 58 1 | (-) 58 | -0.003195 |
| 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | -0.005647 |
| 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.012577 |
| 6 1 2 1 | 2 2 1 2 | 58 29 | (+) 4062 | -0.011427 |
| 6 1 2 1 | 5 2 1 2 | 61 29 | (+) 4065 | 0.004924 |
| 6 1 2 1 | 1 3 1 2 | 57 30 | (-) 4204 | 0.006893 |
| 6 1 2 1 | 4 3 1 2 | 60 30 | (+) 4207 | 0.003419 |
| 7 1 3 1 | 2 1 1 1 | 73 1 | (-) 73 | -0.003195 |
| 7 1 3 1 | 14 1 1 1 | 85 1 | (-) 85 | -0.008309 |
| 7 1 3 1 | 15 1 1 1 | 86 1 | (-) 86 | -0.006997 |
| 7 1 3 1 | 14 2 1 2 | 85 29 | (+) 4089 | -0.003110 |
| 7 1 3 1 | 13 3 1 2 | 84 30 | (+) 4231 | 0.006118 |
| 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | -0.007812 |
| 7 1 3 1 | 14 3 1 2 | 85 30 | (+) 4232 | 0.003399 |
| 7 1 3 1 | 14 3 1 2 | 85 30 | (-) 4232 | -0.005213 |
| 7 1 3 1 | 10 6 1 2 | 81 33 | (+) 4657 | -0.003696 |
| 7 1 3 1 | 10 6 1 2 | 81 33 | (-) 4657 | 0.003983 |
| 7 1 3 1 | 11 6 1 2 | 82 33 | (+) 4658 | -0.003491 |
| 7 1 3 1 | 11 6 1 2 | 82 33 | (-) 4658 | 0.003658 |
| 1 1 5 1 | 14 2 1 2 | 100 29 | (+) 4104 | -0.003110 |
| 1 1 5 1 | 13 3 1 2 | 99 30 | (+) 4246 | 0.006118 |
| 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | -0.007812 |
| 1 1 5 1 | 14 3 1 2 | 100 30 | (+) 4247 | 0.003399 |
| 1 1 5 1 | 14 3 1 2 | 100 30 | (-) 4247 | -0.005213 |
| 1 1 5 1 | 10 6 1 2 | 96 33 | (+) 4672 | -0.003696 |
| 1 1 5 1 | 10 6 1 2 | 96 33 | (-) 4672 | 0.003983 |
| 1 1 5 1 | 11 6 1 2 | 97 33 | (+) 4673 | -0.003491 |
| 1 1 5 1 | 11 6 1 2 | 97 33 | (-) 4673 | 0.003658 |
| 2 1 6 1 | 1 1 1 1 | 114 1 | (-) 114 | -0.003263 |
| 2 1 6 1 | 8 1 1 2 | 121 28 | (+) 3982 | -0.003670 |
| 2 1 6 1 | 10 1 1 2 | 123 28 | (+) 3984 | 0.005476 |
| 3 1 7 1 | 1 1 1 1 | 129 1 | (-) 129 | -0.003263 |
| 3 1 7 1 | 15 1 1 2 | 143 28 | (-) 4004 | 0.005916 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 8037 | -0.004611 |
| 5 2 1 2 | 27 5 1 1 | 27 59 | (-) 8321 | -0.003294 |
| 5 3 1 3 | 14 3 1 1 | 14 72 | (-) 10167 | -0.004611 |
| 5 3 1 3 | 12 5 1 1 | 12 74 | (-) 10451 | -0.003294 |
| 3 5 7 5 | 14 2 1 1 | 142 86 | (-) 12297 | -0.007477 |
| 3 5 7 5 | 15 2 1 1 | 143 86 | (-) 12298 | -0.003300 |
| 3 5 7 5 | 11 5 1 1 | 139 89 | (-) 12723 | 0.003400 |
| 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | 0.003348 |
| 6 6 2 6 | 7 1 1 1 | 63 113 | (-) 16079 | -0.003676 |
| 6 6 2 6 | 9 1 1 1 | 65 113 | (-) 16081 | 0.003117 |
| 6 6 2 6 | 6 2 1 1 | 62 114 | (+) 16221 | -0.003861 |
| 6 6 2 6 | 6 2 1 1 | 62 114 | (-) 16221 | -0.003200 |
| 1 6 5 6 | 27 3 1 1 | 113 115 | (-) 16415 | -0.004072 |
| 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | 0.007658 |
| 2 6 6 6 | 1 2 1 1 | 114 114 | (-) 16273 | 0.010675 |
| 2 6 6 6 | 2 2 1 1 | 115 114 | (-) 16274 | 0.004988 |
| 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | 0.003348 |
| 5 7 1 7 | 20 1 2 1 | 48 128 | (-) 18209 | -0.003676 |
| 5 7 1 7 | 22 1 2 1 | 50 128 | (-) 18211 | 0.003117 |
| 5 7 1 7 | 19 2 2 1 | 47 129 | (+) 18351 | -0.003861 |
| 5 7 1 7 | 19 2 2 1 | 47 129 | (-) 18351 | -0.003200 |
| 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | 0.007658 |
| 1 7 5 7 | 13 2 1 1 | 99 129 | (-) 18403 | 0.010675 |
| 1 7 5 7 | 14 2 1 1 | 100 129 | (-) 18404 | 0.004988 |
| 1 7 5 7 | 12 3 1 1 | 98 130 | (-) 18545 | -0.004072 |
| 2 2 5 1 | 15 1 1 2 | 81 16 | (-) 22127 | -0.003256 |
| 6 1 1 2 | 2 1 1 1 | 2 31 | (+) 23788 | -0.003303 |
| 6 1 1 2 | 1 1 2 1 | 16 31 | (+) 23802 | -0.003366 |
| 6 1 1 2 | 1 1 2 1 | 16 31 | (-) 23802 | -0.003823 |
| 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | 0.004817 |
| 6 1 1 2 | 3 2 2 1 | 18 32 | (+) 23920 | -0.003285 |
| 8 1 3 2 | 8 1 1 1 | 66 31 | (+) 23852 | 0.003913 |
| 2 6 5 5 | 15 2 1 1 | 81 67 | (+) 28043 | -0.005459 |
| 2 6 5 5 | 15 3 1 1 | 81 68 | (+) 28159 | -0.007118 |
| 2 6 5 5 | 15 3 1 1 | 81 68 | (-) 28159 | 0.003564 |
| 2 6 5 5 | 15 4 1 1 | 81 69 | (+) 28275 | 0.003762 |
| 1 6 6 5 | 1 3 1 1 | 82 68 | (+) 28160 | -0.003358 |
| 4 3 6 1 | 8 1 1 2 | 89 16 | (-) 35591 | -0.003256 |
| 7 1 1 3 | 2 1 1 1 | 2 39 | (+) 38172 | -0.003303 |
| 7 1 1 3 | 1 1 2 1 | 16 39 | (+) 38186 | -0.003366 |
| 7 1 1 3 | 1 1 2 1 | 16 39 | (-) 38186 | -0.003823 |
| 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | 0.004817 |
| 7 1 1 3 | 3 2 2 1 | 18 40 | (+) 38304 | -0.003285 |
| 5 1 3 3 | 28 1 1 1 | 66 39 | (+) 38236 | 0.003913 |
| 4 7 6 5 | 8 2 1 1 | 89 67 | (+) 41507 | -0.005459 |
| 4 7 6 5 | 8 3 1 1 | 89 68 | (+) 41623 | -0.007118 |
| 4 7 6 5 | 8 3 1 1 | 89 68 | (-) 41623 | 0.003564 |
| 4 7 6 5 | 8 4 1 1 | 89 69 | (+) 41739 | 0.003762 |
| 1 7 7 5 | 1 3 1 1 | 90 68 | (+) 41624 | -0.003358 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.199406
Printed all double excitations greater than 0.003081
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.7661 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7618 %
Double Excitation Contribution (+/-): 0.5056 % / 0.7326 %
||T1||/||T2|| : 8.9309
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 114 | | 0.690534 |
| 3 7 | 1 1 | 129 | | 0.690534 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | -0.009904 |
| 5 1 1 1 | 26 2 2 1 | 54 2 | (-) 197 | -0.005114 |
| 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 4031 | 0.021141 |
| 5 1 1 1 | 14 2 2 2 | 42 29 | (-) 4046 | 0.021141 |
| 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | 0.021134 |
| 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | 0.021134 |
| 5 1 1 1 | 23 6 1 2 | 23 33 | (-) 4599 | -0.006246 |
| 5 1 1 1 | 10 6 2 2 | 38 33 | (-) 4614 | -0.006246 |
| 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | -0.009904 |
| 6 1 2 1 | 13 2 1 1 | 69 2 | (-) 212 | -0.005114 |
| 7 1 3 1 | 14 2 1 2 | 85 29 | (+) 4089 | 0.007133 |
| 7 1 3 1 | 14 2 1 2 | 85 29 | (-) 4089 | 0.005528 |
| 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | 0.005212 |
| 1 1 5 1 | 14 2 1 2 | 100 29 | (+) 4104 | 0.007133 |
| 1 1 5 1 | 14 2 1 2 | 100 29 | (-) 4104 | 0.005528 |
| 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | 0.005212 |
| 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 8022 | -0.006638 |
| 3 2 7 2 | 14 2 1 1 | 142 56 | (-) 8007 | -0.008070 |
| 3 2 7 2 | 13 3 1 1 | 141 57 | (-) 8149 | -0.004718 |
| 2 3 6 3 | 14 2 1 1 | 127 71 | (+) 10137 | -0.007967 |
| 2 3 6 3 | 14 2 1 1 | 127 71 | (-) 10137 | -0.006638 |
| 3 3 7 3 | 14 2 1 1 | 142 71 | (-) 10152 | -0.008070 |
| 3 3 7 3 | 13 3 1 1 | 141 72 | (-) 10294 | -0.004718 |
| 1 5 5 5 | 26 2 1 1 | 112 86 | (-) 12267 | -0.006666 |
| 2 5 6 5 | 14 2 1 1 | 127 86 | (-) 12282 | -0.006666 |
| 5 6 1 6 | 3 1 2 1 | 31 113 | (+) 16047 | -0.004526 |
| 5 6 1 6 | 3 1 2 1 | 31 113 | (-) 16047 | 0.004841 |
| 5 6 1 6 | 1 2 1 1 | 1 114 | (-) 16160 | 0.008902 |
| 5 6 1 6 | 2 2 1 1 | 2 114 | (-) 16161 | 0.004928 |
| 5 6 1 6 | 15 2 1 1 | 15 114 | (+) 16174 | -0.011648 |
| 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | 0.015126 |
| 5 6 1 6 | 16 2 1 1 | 16 114 | (-) 16175 | 0.007652 |
| 6 6 2 6 | 2 1 1 1 | 58 113 | (+) 16074 | -0.007197 |
| 6 6 2 6 | 2 1 1 1 | 58 113 | (-) 16074 | 0.008556 |
| 6 6 2 6 | 3 1 1 1 | 59 113 | (+) 16075 | -0.007182 |
| 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | 0.007630 |
| 6 6 2 6 | 6 1 1 1 | 62 113 | (+) 16078 | -0.004680 |
| 6 6 2 6 | 6 1 1 1 | 62 113 | (-) 16078 | 0.005696 |
| 7 6 3 6 | 13 2 1 1 | 84 114 | (+) 16243 | 0.006932 |
| 7 6 3 6 | 13 2 1 1 | 84 114 | (-) 16243 | 0.009497 |
| 7 6 3 6 | 12 3 1 1 | 83 115 | (-) 16385 | -0.010412 |
| 1 6 5 6 | 1 1 1 1 | 87 113 | (-) 16103 | 0.007497 |
| 1 6 5 6 | 16 1 1 1 | 102 113 | (-) 16118 | 0.006301 |
| 1 6 5 6 | 13 2 1 1 | 99 114 | (-) 16258 | 0.008436 |
| 1 6 5 6 | 12 3 1 1 | 98 115 | (-) 16400 | -0.008967 |
| 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | 0.006246 |
| 2 6 6 6 | 4 1 1 1 | 117 113 | (-) 16133 | 0.004861 |
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | 0.017676 |
| 5 7 1 7 | 16 1 1 1 | 16 128 | (+) 18177 | -0.004526 |
| 5 7 1 7 | 16 1 1 1 | 16 128 | (-) 18177 | 0.004841 |
| 5 7 1 7 | 15 1 2 1 | 43 128 | (+) 18204 | -0.007197 |
| 5 7 1 7 | 15 1 2 1 | 43 128 | (-) 18204 | 0.008556 |
| 5 7 1 7 | 16 1 2 1 | 44 128 | (+) 18205 | -0.007182 |
| 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | 0.007630 |
| 5 7 1 7 | 19 1 2 1 | 47 128 | (+) 18208 | -0.004680 |
| 5 7 1 7 | 19 1 2 1 | 47 128 | (-) 18208 | 0.005696 |
| 5 7 1 7 | 1 2 1 1 | 1 129 | (-) 18305 | 0.008902 |
| 5 7 1 7 | 2 2 1 1 | 2 129 | (-) 18306 | 0.004928 |
| 6 7 2 7 | 14 1 1 1 | 70 128 | (+) 18231 | 0.022243 |
| 6 7 2 7 | 13 2 1 1 | 69 129 | (+) 18373 | 0.007345 |
| 6 7 2 7 | 13 2 1 1 | 69 129 | (-) 18373 | 0.008436 |
| 6 7 2 7 | 12 3 1 1 | 68 130 | (-) 18515 | -0.008967 |
| 7 7 3 7 | 1 1 1 1 | 72 128 | (+) 18233 | -0.006392 |
| 7 7 3 7 | 1 1 1 1 | 72 128 | (-) 18233 | 0.006301 |
| 7 7 3 7 | 13 2 1 1 | 84 129 | (+) 18388 | 0.006932 |
| 7 7 3 7 | 13 2 1 1 | 84 129 | (-) 18388 | 0.009497 |
| 7 7 3 7 | 12 3 1 1 | 83 130 | (-) 18530 | -0.010412 |
| 1 7 5 7 | 1 1 1 1 | 87 128 | (-) 18248 | 0.007497 |
| 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | 0.006246 |
| 1 7 5 7 | 16 1 1 1 | 102 128 | (-) 18263 | 0.004861 |
| 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | 0.015126 |
| 3 7 7 7 | 1 1 1 1 | 129 128 | (-) 18290 | 0.007652 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | 0.017676 |
| 6 1 1 2 | 1 1 1 1 | 1 31 | (+) 23787 | 0.006590 |
| 6 1 1 2 | 1 1 2 1 | 16 31 | (+) 23802 | -0.018776 |
| 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | -0.021702 |
| 6 1 1 2 | 1 5 2 1 | 16 35 | (+) 24266 | 0.005544 |
| 6 6 1 5 | 2 2 2 1 | 17 67 | (-) 27979 | -0.004898 |
| 5 6 2 5 | 1 2 1 1 | 31 67 | (+) 27993 | 0.007504 |
| 1 6 6 5 | 2 2 1 1 | 83 67 | (+) 28045 | 0.004721 |
| 1 6 6 5 | 3 2 1 1 | 84 67 | (-) 28046 | 0.004459 |
| 4 6 7 5 | 1 2 1 1 | 109 67 | (-) 28071 | -0.004459 |
| 7 1 1 3 | 1 1 1 1 | 1 39 | (+) 38171 | 0.006590 |
| 7 1 1 3 | 1 1 2 1 | 16 39 | (+) 38186 | -0.018776 |
| 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | -0.021702 |
| 7 1 1 3 | 1 5 2 1 | 16 43 | (+) 38650 | 0.005544 |
| 7 7 1 5 | 2 2 2 1 | 17 67 | (-) 41435 | -0.004898 |
| 5 7 3 5 | 1 2 1 1 | 39 67 | (+) 41457 | 0.007504 |
| 3 7 5 5 | 15 2 1 1 | 81 67 | (-) 41499 | -0.004459 |
| 1 7 7 5 | 2 2 1 1 | 91 67 | (+) 41509 | 0.004721 |
| 1 7 7 5 | 3 2 1 1 | 92 67 | (-) 41510 | -0.004459 |
| 7 2 2 3 | 1 1 1 1 | 17 32 | (+) 49839 | 0.007967 |
| 6 7 3 6 | 1 1 1 1 | 32 55 | (+) 51786 | -0.022243 |
| 6 7 3 6 | 2 1 1 1 | 33 55 | (+) 51787 | -0.007345 |
| 6 7 3 6 | 1 3 1 1 | 32 57 | (+) 51954 | 0.006392 |
| 2 7 7 6 | 1 1 1 1 | 70 55 | (+) 51824 | 0.011648 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.198758
Printed all double excitations greater than 0.004451
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.3271 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6187 %
Double Excitation Contribution (+/-): 0.4690 % / 0.9122 %
||T1||/||T2|| : 8.4496
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 114 | | -0.697983 |
| 3 7 | 1 1 | 129 | | 0.697983 |
+-----------------------------------------------------------------------------+
| 1 6 5 6 | 14 1 1 1 | 100 113 | (-) 16116 | 0.025828 |
| 6 7 2 7 | 14 1 1 1 | 70 128 | (-) 18231 | -0.025828 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.198614
Printed all double excitations greater than 0.023506
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 52664
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 82
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 83
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6168244476 16.7846470338
2 0.6266620548 17.0523419439
3 0.8009042594 21.7937135180
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.670526964702077
@@ 6 2 -198.660689357471142
@@ 6 3 -198.486447152903111
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.7846 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8389 %
Double Excitation Contribution : 4.1611 %
||T1||/||T2|| : 4.7992
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 82 | | 0.822027 |
| 5 2 | 1 1 | 31 | | -0.449542 |
| 5 2 | 2 1 | 32 | | -0.245924 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | -0.050799 |
| 5 2 1 1 | 13 10 1 2 | 13 25 | 3445 | -0.042573 |
| 1 2 5 1 | 20 9 1 2 | 106 24 | 3395 | 0.052530 |
| 3 2 7 1 | 5 8 1 2 | 133 23 | 3279 | 0.051634 |
| 2 5 6 6 | 13 12 1 1 | 126 92 | 13139 | 0.041414 |
| 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.045168 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.195795
Printed all double excitations greater than 0.040797
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0523 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8052 %
Double Excitation Contribution : 4.1948 %
||T1||/||T2|| : 4.7790
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 82 | | 0.537587 |
| 5 2 | 1 1 | 31 | | 0.757951 |
| 5 2 | 2 1 | 32 | | 0.290920 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.057123 |
| 5 2 1 1 | 13 10 1 2 | 13 25 | 3445 | 0.063247 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.195760
Printed all double excitations greater than 0.040963
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.7937 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8812 %
Double Excitation Contribution : 4.1188 %
||T1||/||T2|| : 4.8248
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 83 | | 0.960236 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 21 9 1 2 | 107 24 | 3396 | 0.062828 |
| 3 2 7 1 | 6 8 1 2 | 134 23 | 3280 | 0.055943 |
| 2 5 6 6 | 14 12 1 1 | 127 92 | 13140 | 0.043210 |
| 5 5 2 5 | 11 18 1 1 | 41 102 | 28345 | -0.054345 |
| 5 5 2 5 | 26 18 1 1 | 56 102 | 28360 | -0.046145 |
| 1 5 6 5 | 18 17 1 1 | 99 101 | 28287 | 0.047638 |
| 4 5 7 5 | 6 17 1 1 | 114 101 | 28302 | 0.041742 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.195838
Printed all double excitations greater than 0.040590
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 105212
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 82
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 83
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5767102102 15.6930831062
2 0.6074366506 16.5291920838
3 0.7973916628 21.6981309012
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.710641202154619
@@ 6 2 -198.679914761665799
@@ 6 3 -198.489959749545960
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6931 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8243 %
Double Excitation Contribution (+/-): 0.3022 % / 0.8735 %
||T1||/||T2|| : 9.1682
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 | 31 | | 0.892485 |
| 5 2 | 2 1 | 32 | | 0.412107 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.031367 |
| 5 2 1 1 | 13 10 1 2 | 13 25 | (-) 3445 | 0.035135 |
| 5 5 1 6 | 5 13 2 1 | 33 93 | (-) 13189 | 0.023090 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.198821
Printed all double excitations greater than 0.021686
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5292 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5643 %
Double Excitation Contribution (+/-): 0.5015 % / 0.9342 %
||T1||/||T2|| : 8.2858
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 82 | | 0.973813 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 20 9 1 2 | 106 24 | (-) 3395 | 0.031208 |
| 3 2 7 1 | 5 8 1 2 | 133 23 | (-) 3279 | 0.028703 |
| 6 1 1 1 | 7 12 2 2 | 22 39 | (+) 21018 | -0.029584 |
| 4 1 7 1 | 4 10 1 2 | 112 37 | (+) 20876 | -0.028393 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.198559
Printed all double excitations greater than 0.023964
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.6981 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5221 %
Double Excitation Contribution (+/-): 0.4979 % / 0.9800 %
||T1||/||T2|| : 8.1648
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 83 | | 0.973075 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 21 9 1 2 | 107 24 | (-) 3396 | 0.031327 |
| 3 2 7 1 | 6 8 1 2 | 134 23 | (-) 3280 | 0.027922 |
| 6 1 1 1 | 8 12 2 2 | 23 39 | (+) 21019 | -0.028297 |
| 4 1 7 1 | 5 10 1 2 | 113 37 | (+) 20877 | -0.029347 |
| 5 5 2 5 | 11 18 1 1 | 41 102 | (-) 28345 | 0.026039 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.198517
Printed all double excitations greater than 0.024314
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 52664
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 90
Start vector guessed from diagonal
... selected element no. 39
Start vector guessed from diagonal
... selected element no. 91
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6168244476 16.7846470338
2 0.6266620548 17.0523419439
3 0.8009042594 21.7937135180
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.670526964702049
@@ 7 2 -198.660689357471114
@@ 7 3 -198.486447152903082
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.7846 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8389 %
Double Excitation Contribution : 4.1611 %
||T1||/||T2|| : 4.7992
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 90 | | 0.822027 |
| 5 3 | 1 1 | 39 | | -0.449542 |
| 5 3 | 2 1 | 40 | | -0.245924 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | -0.050799 |
| 5 3 1 1 | 21 10 1 2 | 21 25 | 3453 | -0.042573 |
| 2 3 6 1 | 1 9 1 2 | 114 24 | 3403 | 0.052530 |
| 3 3 7 1 | 13 8 1 2 | 141 23 | 3287 | 0.051634 |
| 5 5 1 7 | 15 17 1 1 | 15 105 | 14887 | 0.041414 |
| 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.045168 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.195795
Printed all double excitations greater than 0.040797
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0523 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8052 %
Double Excitation Contribution : 4.1948 %
||T1||/||T2|| : 4.7790
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 90 | | 0.537587 |
| 5 3 | 1 1 | 39 | | 0.757951 |
| 5 3 | 2 1 | 40 | | 0.290920 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.057123 |
| 5 3 1 1 | 21 10 1 2 | 21 25 | 3453 | 0.063247 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.195760
Printed all double excitations greater than 0.040963
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.7937 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8812 %
Double Excitation Contribution : 4.1188 %
||T1||/||T2|| : 4.8248
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 91 | | 0.960236 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 2 9 1 2 | 115 24 | 3404 | 0.062828 |
| 3 3 7 1 | 14 8 1 2 | 142 23 | 3288 | 0.055943 |
| 5 5 1 7 | 16 17 1 1 | 16 105 | 14888 | 0.043210 |
| 7 5 1 5 | 2 28 2 1 | 17 112 | 39225 | -0.046145 |
| 8 5 2 5 | 2 28 1 1 | 32 112 | 39240 | -0.054345 |
| 3 5 5 5 | 9 27 1 1 | 75 111 | 39167 | 0.041742 |
| 1 5 7 5 | 1 27 1 1 | 90 111 | 39182 | 0.047638 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.195838
Printed all double excitations greater than 0.040590
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 105212
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 90
Start vector guessed from diagonal
... selected element no. 39
Start vector guessed from diagonal
... selected element no. 91
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5767102102 15.6930831062
2 0.6074366506 16.5291920838
3 0.7973916628 21.6981309012
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.710641202154591
@@ 7 2 -198.679914761665771
@@ 7 3 -198.489959749545932
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6931 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8243 %
Double Excitation Contribution (+/-): 0.3022 % / 0.8735 %
||T1||/||T2|| : 9.1682
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 | 39 | | 0.892485 |
| 5 3 | 2 1 | 40 | | 0.412107 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.031367 |
| 5 3 1 1 | 21 10 1 2 | 21 25 | (-) 3453 | 0.035135 |
| 6 5 2 7 | 9 17 1 1 | 65 105 | (-) 14937 | 0.023090 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.198821
Printed all double excitations greater than 0.021686
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5292 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5643 %
Double Excitation Contribution (+/-): 0.5015 % / 0.9342 %
||T1||/||T2|| : 8.2858
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 90 | | 0.973813 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 1 9 1 2 | 114 24 | (-) 3403 | 0.031208 |
| 3 3 7 1 | 13 8 1 2 | 141 23 | (-) 3287 | 0.028703 |
| 4 1 6 1 | 7 20 1 2 | 88 47 | (+) 31756 | -0.028393 |
| 1 1 7 1 | 25 21 1 2 | 114 48 | (+) 31898 | -0.029584 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.198559
Printed all double excitations greater than 0.023964
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.6981 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5221 %
Double Excitation Contribution (+/-): 0.4979 % / 0.9800 %
||T1||/||T2|| : 8.1648
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 91 | | 0.973075 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 2 9 1 2 | 115 24 | (-) 3404 | 0.031327 |
| 3 3 7 1 | 14 8 1 2 | 142 23 | (-) 3288 | 0.027922 |
| 4 1 6 1 | 8 20 1 2 | 89 47 | (+) 31757 | -0.029347 |
| 1 1 7 1 | 26 21 1 2 | 115 48 | (+) 31899 | -0.028297 |
| 8 5 2 5 | 2 28 1 1 | 32 112 | (-) 39240 | 0.026039 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.198517
Printed all double excitations greater than 0.024314
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 50936
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 70
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no. 17
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7223704137 19.6566988678
2 0.7248390398 19.7238736019
3 1.1273059910 30.6755564427
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.564980998654420
@@ 8 2 -198.562512372521297
@@ 8 3 -198.160045421328334
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.6567 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0305 %
Double Excitation Contribution : 3.9695 %
||T1||/||T2|| : 4.9186
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | 0.690603 |
| 3 6 | 1 1 | 55 | | 0.690601 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 22 2 1 1 | 22 18 | 2453 | 0.046123 |
| 5 3 1 2 | 9 2 2 1 | 37 18 | 2468 | 0.046123 |
| 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | 0.042184 |
| 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | 0.042184 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.195990
Printed all double excitations greater than 0.039847
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.7239 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1636 %
Double Excitation Contribution : 3.8364 %
||T1||/||T2|| : 5.0066
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | 0.690893 |
| 3 6 | 1 1 | 55 | | -0.690857 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 22 2 1 1 | 22 18 | 2453 | -0.046143 |
| 5 3 1 2 | 9 2 2 1 | 37 18 | 2468 | 0.046145 |
| 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | -0.042209 |
| 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | 0.042211 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.196126
Printed all double excitations greater than 0.039173
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.6756 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3881 %
Double Excitation Contribution : 5.6119 %
||T1||/||T2|| : 4.1011
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 | 32 | | 0.685164 |
| 7 2 | 1 1 | 17 | | 0.685136 |
+-----------------------------------------------------------------------------+
| 6 3 2 2 | 4 2 1 1 | 60 18 | 2491 | 0.063788 |
| 7 3 3 2 | 4 2 1 1 | 75 18 | 2506 | 0.063790 |
| 2 3 6 2 | 6 1 1 1 | 119 17 | 2407 | 0.062216 |
| 3 3 7 2 | 6 1 1 1 | 134 17 | 2422 | 0.062220 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.194307
Printed all double excitations greater than 0.047379
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 101788
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 70
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no. 17
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7102597432 19.3271507622
2 0.7253453822 19.7376518813
3 1.1202375154 30.4832134371
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.577091669064032
@@ 8 2 -198.562006030056295
@@ 8 3 -198.167113896937877
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.3272 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6187 %
Double Excitation Contribution (+/-): 0.4690 % / 0.9122 %
||T1||/||T2|| : 8.4497
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | 0.697964 |
| 3 6 | 1 1 | 55 | | 0.698002 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 17 1 1 1 | 17 1 | (-) 17 | -0.010122 |
| 5 4 1 1 | 4 1 2 1 | 32 1 | (-) 32 | -0.010121 |
| 1 4 5 1 | 15 1 1 1 | 101 1 | (-) 101 | -0.005097 |
| 2 4 6 1 | 3 1 1 1 | 116 1 | (-) 116 | -0.005097 |
| 5 3 1 2 | 22 2 1 1 | 22 18 | (-) 2453 | 0.022975 |
| 5 3 1 2 | 9 2 2 1 | 37 18 | (-) 2468 | 0.022973 |
| 5 3 1 2 | 3 4 1 1 | 3 20 | (-) 2720 | -0.006530 |
| 6 3 2 2 | 4 2 1 1 | 60 18 | (+) 2491 | 0.005220 |
| 6 3 2 2 | 4 2 1 1 | 60 18 | (-) 2491 | 0.004738 |
| 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | 0.020934 |
| 7 3 3 2 | 4 2 1 1 | 75 18 | (+) 2506 | 0.005220 |
| 7 3 3 2 | 4 2 1 1 | 75 18 | (-) 2506 | 0.004737 |
| 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | 0.020933 |
| 2 3 6 2 | 6 1 1 1 | 119 17 | (+) 2407 | 0.006787 |
| 2 3 6 2 | 6 1 1 1 | 119 17 | (-) 2407 | 0.007438 |
| 3 3 7 2 | 6 1 1 1 | 134 17 | (+) 2422 | 0.006788 |
| 3 3 7 2 | 6 1 1 1 | 134 17 | (-) 2422 | 0.007439 |
| 3 3 7 2 | 3 3 1 1 | 131 19 | (-) 2705 | -0.006530 |
| 5 2 1 3 | 2 3 1 1 | 2 34 | (-) 4721 | -0.009565 |
| 5 2 1 3 | 17 3 1 1 | 17 34 | (-) 4736 | -0.007919 |
| 7 2 3 3 | 15 3 1 1 | 86 34 | (-) 4805 | -0.004727 |
| 7 2 3 3 | 3 12 1 1 | 74 43 | (-) 6080 | -0.004726 |
| 2 2 6 3 | 5 11 1 1 | 118 42 | (+) 5981 | -0.006353 |
| 2 2 6 3 | 5 11 1 1 | 118 42 | (-) 5981 | -0.007920 |
| 3 2 7 3 | 5 11 1 1 | 133 42 | (-) 5996 | -0.009565 |
| 1 8 5 5 | 5 5 1 1 | 91 51 | (-) 7241 | -0.007881 |
| 1 8 5 5 | 20 5 1 1 | 106 51 | (-) 7256 | -0.007880 |
| 5 7 1 6 | 12 14 1 1 | 12 68 | (-) 9593 | 0.009556 |
| 5 7 1 6 | 27 14 1 1 | 27 68 | (+) 9608 | 0.007871 |
| 5 7 1 6 | 27 14 1 1 | 27 68 | (-) 9608 | 0.008308 |
| 6 7 2 6 | 15 13 1 1 | 71 67 | (-) 9509 | 0.012378 |
| 7 7 3 6 | 15 13 1 1 | 86 67 | (-) 9524 | 0.010071 |
| 1 7 5 6 | 10 14 1 1 | 96 68 | (-) 9677 | -0.008522 |
| 1 7 5 6 | 25 14 1 1 | 111 68 | (+) 9692 | -0.006152 |
| 1 7 5 6 | 25 14 1 1 | 111 68 | (-) 9692 | -0.007347 |
| 2 7 6 6 | 11 13 1 1 | 124 67 | (+) 9562 | 0.014962 |
| 2 7 6 6 | 12 13 1 1 | 125 67 | (+) 9563 | 0.007635 |
| 5 6 1 7 | 16 7 2 1 | 44 76 | (-) 10769 | 0.010071 |
| 6 6 2 7 | 3 7 1 1 | 59 76 | (-) 10784 | 0.012377 |
| 6 6 2 7 | 13 8 1 1 | 69 77 | (+) 10937 | -0.006153 |
| 6 6 2 7 | 13 8 1 1 | 69 77 | (-) 10937 | -0.007348 |
| 7 6 3 7 | 13 8 1 1 | 84 77 | (-) 10952 | -0.008522 |
| 2 6 6 7 | 15 7 1 1 | 128 76 | (+) 10853 | 0.007872 |
| 2 6 6 7 | 15 7 1 1 | 128 76 | (-) 10853 | 0.008309 |
| 3 6 7 7 | 15 7 1 1 | 143 76 | (+) 10868 | 0.008050 |
| 3 6 7 7 | 15 7 1 1 | 143 76 | (-) 10868 | 0.009556 |
| 6 4 1 2 | 1 1 1 1 | 1 31 | (+) 15493 | 0.006916 |
| 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | -0.020423 |
| 6 4 1 2 | 1 2 2 1 | 16 32 | (+) 15624 | -0.021414 |
| 6 4 1 2 | 1 5 2 1 | 16 35 | (+) 15972 | 0.005540 |
| 6 7 1 5 | 2 2 2 1 | 17 67 | (-) 19685 | -0.005244 |
| 5 7 2 5 | 1 2 1 1 | 31 67 | (-) 19699 | -0.004838 |
| 5 7 2 5 | 9 2 1 1 | 39 67 | (+) 19707 | 0.007188 |
| 5 7 2 5 | 11 2 1 1 | 41 67 | (-) 19709 | 0.004793 |
| 2 7 5 5 | 15 2 1 1 | 81 67 | (-) 19749 | -0.004814 |
| 1 7 6 5 | 8 2 1 1 | 89 67 | (-) 19757 | 0.004752 |
| 1 7 6 5 | 10 2 1 1 | 91 67 | (+) 19759 | 0.004833 |
| 1 8 6 6 | 11 2 1 1 | 92 82 | (+) 21500 | 0.006543 |
| 7 1 1 2 | 1 9 1 1 | 1 39 | (+) 29877 | 0.006915 |
| 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | -0.020422 |
| 7 1 1 2 | 1 10 2 1 | 16 40 | (+) 30008 | -0.021412 |
| 7 1 1 2 | 1 13 2 1 | 16 43 | (+) 30356 | 0.005539 |
| 7 6 1 5 | 2 2 2 1 | 17 67 | (-) 33141 | -0.005245 |
| 8 6 2 5 | 1 2 1 1 | 31 67 | (+) 33155 | 0.007189 |
| 8 6 2 5 | 3 2 1 1 | 33 67 | (-) 33157 | -0.004794 |
| 5 6 3 5 | 20 2 1 1 | 58 67 | (-) 33182 | -0.004839 |
| 3 6 5 5 | 15 2 1 1 | 81 67 | (-) 33205 | 0.004752 |
| 4 6 6 5 | 2 2 1 1 | 83 67 | (+) 33207 | 0.004833 |
| 1 6 7 5 | 20 2 1 1 | 109 67 | (-) 33233 | -0.004814 |
| 8 1 1 1 | 5 27 1 2 | 5 54 | (+) 43381 | 0.006353 |
| 8 5 1 5 | 2 9 2 1 | 10 93 | (-) 46662 | -0.014234 |
| 8 5 1 5 | 4 9 2 1 | 12 93 | (-) 46664 | 0.007040 |
| 7 5 2 5 | 9 8 1 1 | 25 92 | (-) 46593 | 0.005636 |
| 7 5 2 5 | 9 9 1 1 | 25 93 | (-) 46677 | 0.007481 |
| 7 5 2 5 | 11 9 1 1 | 27 93 | (-) 46679 | 0.005218 |
| 6 5 3 5 | 11 12 1 1 | 42 96 | (+) 46946 | 0.008955 |
| 4 5 5 5 | 6 8 1 1 | 52 92 | (+) 46620 | -0.006850 |
| 4 5 5 5 | 6 8 1 1 | 52 92 | (-) 46620 | 0.009459 |
| 4 5 5 5 | 7 8 1 1 | 53 92 | (+) 46621 | -0.007420 |
| 4 5 5 5 | 7 8 1 1 | 53 92 | (-) 46621 | 0.007781 |
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.016933 |
| 4 5 5 5 | 8 9 1 1 | 54 93 | (-) 46706 | 0.007304 |
| 3 5 6 5 | 2 8 1 1 | 56 92 | (+) 46624 | -0.004828 |
| 3 5 6 5 | 2 8 1 1 | 56 92 | (-) 46624 | 0.005741 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | (+) 46720 | -0.014963 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | 0.015238 |
| 3 5 6 5 | 15 9 1 1 | 69 93 | (+) 46721 | -0.007636 |
| 3 5 6 5 | 15 9 1 1 | 69 93 | (-) 46721 | 0.006551 |
| 2 5 7 5 | 10 8 1 1 | 79 92 | (-) 46647 | -0.014974 |
| 2 5 7 5 | 11 8 1 1 | 80 92 | (+) 46648 | -0.008051 |
| 2 5 7 5 | 12 8 1 1 | 81 92 | (-) 46649 | 0.007583 |
| 8 6 1 6 | 2 6 1 1 | 2 118 | (+) 48754 | -0.004828 |
| 8 6 1 6 | 2 6 1 1 | 2 118 | (-) 48754 | 0.005741 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | 0.016931 |
| 8 6 1 6 | 7 7 2 1 | 15 119 | (-) 48851 | 0.007304 |
| 7 6 2 6 | 9 6 1 1 | 25 118 | (-) 48777 | -0.014233 |
| 7 6 2 6 | 11 6 1 1 | 27 118 | (-) 48779 | 0.007039 |
| 6 6 3 6 | 9 6 1 1 | 40 118 | (-) 48792 | -0.014973 |
| 6 6 3 6 | 11 6 1 1 | 42 118 | (-) 48794 | 0.007583 |
| 3 6 6 6 | 1 5 1 1 | 55 117 | (-) 48723 | 0.005635 |
| 3 6 6 6 | 1 6 1 1 | 55 118 | (-) 48807 | 0.007481 |
| 3 6 6 6 | 3 6 1 1 | 57 118 | (-) 48809 | 0.005217 |
| 3 6 6 6 | 3 9 1 1 | 57 121 | (+) 49061 | 0.008955 |
| 2 6 7 6 | 13 5 1 1 | 82 117 | (+) 48750 | -0.006850 |
| 2 6 7 6 | 13 5 1 1 | 82 117 | (-) 48750 | 0.009458 |
| 2 6 7 6 | 14 5 1 1 | 83 117 | (+) 48751 | -0.007420 |
| 2 6 7 6 | 14 5 1 1 | 83 117 | (-) 48751 | 0.007781 |
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | 0.015237 |
| 2 6 7 6 | 15 6 1 1 | 84 118 | (-) 48836 | 0.006551 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.198614
Printed all double excitations greater than 0.004701
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.7377 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5186 %
Double Excitation Contribution (+/-): 0.4980 % / 0.9834 %
||T1||/||T2|| : 8.1550
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | 0.699317 |
| 3 6 | 1 1 | 55 | | -0.699293 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 17 1 1 1 | 17 1 | (-) 17 | 0.010259 |
| 5 4 1 1 | 4 1 2 1 | 32 1 | (-) 32 | -0.010258 |
| 1 4 5 1 | 15 1 1 1 | 101 1 | (-) 101 | 0.005170 |
| 2 4 6 1 | 3 1 1 1 | 116 1 | (-) 116 | -0.005170 |
| 5 3 1 2 | 22 2 1 1 | 22 18 | (-) 2453 | -0.023364 |
| 5 3 1 2 | 9 2 2 1 | 37 18 | (-) 2468 | 0.023363 |
| 5 3 1 2 | 3 4 1 1 | 3 20 | (-) 2720 | -0.006602 |
| 6 3 2 2 | 4 2 1 1 | 60 18 | (+) 2491 | -0.005747 |
| 6 3 2 2 | 4 2 1 1 | 60 18 | (-) 2491 | -0.005310 |
| 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | -0.021370 |
| 7 3 3 2 | 4 2 1 1 | 75 18 | (+) 2506 | 0.005748 |
| 7 3 3 2 | 4 2 1 1 | 75 18 | (-) 2506 | 0.005311 |
| 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | 0.021370 |
| 2 3 6 2 | 6 1 1 1 | 119 17 | (+) 2407 | -0.007322 |
| 2 3 6 2 | 6 1 1 1 | 119 17 | (-) 2407 | -0.008018 |
| 3 3 7 2 | 6 1 1 1 | 134 17 | (+) 2422 | 0.007321 |
| 3 3 7 2 | 6 1 1 1 | 134 17 | (-) 2422 | 0.008018 |
| 3 3 7 2 | 3 3 1 1 | 131 19 | (-) 2705 | 0.006602 |
| 5 2 1 3 | 2 3 1 1 | 2 34 | (-) 4721 | 0.009796 |
| 5 2 1 3 | 17 3 1 1 | 17 34 | (-) 4736 | -0.008082 |
| 2 2 6 3 | 5 11 1 1 | 118 42 | (+) 5981 | 0.006651 |
| 2 2 6 3 | 5 11 1 1 | 118 42 | (-) 5981 | 0.008082 |
| 3 2 7 3 | 5 11 1 1 | 133 42 | (-) 5996 | -0.009796 |
| 1 8 5 5 | 5 5 1 1 | 91 51 | (-) 7241 | 0.007991 |
| 1 8 5 5 | 20 5 1 1 | 106 51 | (-) 7256 | -0.007991 |
| 5 7 1 6 | 12 14 1 1 | 12 68 | (-) 9593 | -0.009739 |
| 5 7 1 6 | 27 14 1 1 | 27 68 | (+) 9608 | 0.008432 |
| 5 7 1 6 | 27 14 1 1 | 27 68 | (-) 9608 | 0.008524 |
| 6 7 2 6 | 15 13 1 1 | 71 67 | (-) 9509 | -0.014729 |
| 7 7 3 6 | 15 13 1 1 | 86 67 | (-) 9524 | 0.011652 |
| 1 7 5 6 | 10 14 1 1 | 96 68 | (-) 9677 | 0.008697 |
| 1 7 5 6 | 25 14 1 1 | 111 68 | (+) 9692 | -0.006995 |
| 1 7 5 6 | 25 14 1 1 | 111 68 | (-) 9692 | -0.007040 |
| 2 7 6 6 | 11 13 1 1 | 124 67 | (+) 9562 | 0.015827 |
| 2 7 6 6 | 12 13 1 1 | 125 67 | (+) 9563 | 0.008165 |
| 2 7 6 6 | 13 13 1 1 | 126 67 | (+) 9564 | 0.005103 |
| 5 6 1 7 | 16 7 2 1 | 44 76 | (-) 10769 | -0.011651 |
| 6 6 2 7 | 3 7 1 1 | 59 76 | (-) 10784 | 0.014729 |
| 6 6 2 7 | 13 8 1 1 | 69 77 | (+) 10937 | 0.006995 |
| 6 6 2 7 | 13 8 1 1 | 69 77 | (-) 10937 | 0.007040 |
| 7 6 3 7 | 13 8 1 1 | 84 77 | (-) 10952 | -0.008697 |
| 2 6 6 7 | 15 7 1 1 | 128 76 | (+) 10853 | -0.008433 |
| 2 6 6 7 | 15 7 1 1 | 128 76 | (-) 10853 | -0.008524 |
| 3 6 7 7 | 15 7 1 1 | 143 76 | (+) 10868 | 0.008203 |
| 3 6 7 7 | 15 7 1 1 | 143 76 | (-) 10868 | 0.009739 |
| 6 4 1 2 | 1 1 1 1 | 1 31 | (+) 15493 | -0.007011 |
| 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | 0.020835 |
| 6 4 1 2 | 1 2 2 1 | 16 32 | (+) 15624 | 0.021794 |
| 6 4 1 2 | 1 5 2 1 | 16 35 | (+) 15972 | -0.005599 |
| 6 7 1 5 | 2 2 2 1 | 17 67 | (-) 19685 | -0.005321 |
| 5 7 2 5 | 9 2 1 1 | 39 67 | (+) 19707 | 0.007294 |
| 1 7 6 5 | 10 2 1 1 | 91 67 | (+) 19759 | 0.004887 |
| 7 1 1 2 | 1 9 1 1 | 1 39 | (+) 29877 | 0.007011 |
| 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | -0.020836 |
| 7 1 1 2 | 1 10 2 1 | 16 40 | (+) 30008 | -0.021793 |
| 7 1 1 2 | 1 13 2 1 | 16 43 | (+) 30356 | 0.005599 |
| 7 6 1 5 | 2 2 2 1 | 17 67 | (-) 33141 | 0.005321 |
| 8 6 2 5 | 1 2 1 1 | 31 67 | (+) 33155 | -0.007295 |
| 4 6 6 5 | 2 2 1 1 | 83 67 | (+) 33207 | -0.004887 |
| 8 1 1 1 | 5 27 1 2 | 5 54 | (+) 43381 | 0.006651 |
| 8 5 1 5 | 2 9 2 1 | 10 93 | (-) 46662 | 0.014443 |
| 8 5 1 5 | 4 9 2 1 | 12 93 | (-) 46664 | -0.007087 |
| 7 5 2 5 | 9 8 1 1 | 25 92 | (-) 46593 | -0.005692 |
| 7 5 2 5 | 9 9 1 1 | 25 93 | (-) 46677 | -0.007568 |
| 7 5 2 5 | 11 9 1 1 | 27 93 | (-) 46679 | -0.005273 |
| 6 5 3 5 | 11 12 1 1 | 42 96 | (+) 46946 | -0.009092 |
| 4 5 5 5 | 6 8 1 1 | 52 92 | (+) 46620 | 0.006948 |
| 4 5 5 5 | 6 8 1 1 | 52 92 | (-) 46620 | -0.009586 |
| 4 5 5 5 | 7 8 1 1 | 53 92 | (+) 46621 | 0.007515 |
| 4 5 5 5 | 7 8 1 1 | 53 92 | (-) 46621 | -0.007882 |
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | -0.017331 |
| 4 5 5 5 | 8 9 1 1 | 54 93 | (-) 46706 | -0.007392 |
| 3 5 6 5 | 2 8 1 1 | 56 92 | (+) 46624 | 0.004876 |
| 3 5 6 5 | 2 8 1 1 | 56 92 | (-) 46624 | -0.005796 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | (+) 46720 | 0.015825 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | -0.015871 |
| 3 5 6 5 | 15 9 1 1 | 69 93 | (+) 46721 | 0.008165 |
| 3 5 6 5 | 15 9 1 1 | 69 93 | (-) 46721 | -0.006302 |
| 2 5 7 5 | 10 8 1 1 | 79 92 | (-) 46647 | 0.017521 |
| 2 5 7 5 | 11 8 1 1 | 80 92 | (+) 46648 | 0.008203 |
| 2 5 7 5 | 12 8 1 1 | 81 92 | (-) 46649 | -0.007732 |
| 2 5 7 5 | 1 9 1 1 | 70 93 | (+) 46722 | 0.005103 |
| 8 6 1 6 | 2 6 1 1 | 2 118 | (+) 48754 | -0.004876 |
| 8 6 1 6 | 2 6 1 1 | 2 118 | (-) 48754 | 0.005796 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | 0.017334 |
| 8 6 1 6 | 7 7 2 1 | 15 119 | (-) 48851 | 0.007392 |
| 7 6 2 6 | 9 6 1 1 | 25 118 | (-) 48777 | -0.014444 |
| 7 6 2 6 | 11 6 1 1 | 27 118 | (-) 48779 | 0.007087 |
| 6 6 3 6 | 9 6 1 1 | 40 118 | (-) 48792 | -0.017521 |
| 6 6 3 6 | 11 6 1 1 | 42 118 | (-) 48794 | 0.007732 |
| 3 6 6 6 | 1 5 1 1 | 55 117 | (-) 48723 | 0.005692 |
| 3 6 6 6 | 1 6 1 1 | 55 118 | (-) 48807 | 0.007568 |
| 3 6 6 6 | 3 6 1 1 | 57 118 | (-) 48809 | 0.005273 |
| 3 6 6 6 | 3 9 1 1 | 57 121 | (+) 49061 | 0.009093 |
| 2 6 7 6 | 13 5 1 1 | 82 117 | (+) 48750 | -0.006950 |
| 2 6 7 6 | 13 5 1 1 | 82 117 | (-) 48750 | 0.009588 |
| 2 6 7 6 | 14 5 1 1 | 83 117 | (+) 48751 | -0.007515 |
| 2 6 7 6 | 14 5 1 1 | 83 117 | (-) 48751 | 0.007882 |
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | 0.015874 |
| 2 6 7 6 | 15 6 1 1 | 84 118 | (-) 48836 | 0.006303 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9947
Printed all single excitations greater than 0.198513
Printed all double excitations greater than 0.004869
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.4832 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8545 %
Double Excitation Contribution (+/-): 0.7554 % / 1.3901 %
||T1||/||T2|| : 6.7535
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 | 32 | | 0.696430 |
| 7 2 | 1 1 | 17 | | 0.696346 |
+-----------------------------------------------------------------------------+
| 6 3 2 2 | 4 2 1 1 | 60 18 | (+) 2491 | 0.029583 |
| 6 3 2 2 | 4 2 1 1 | 60 18 | (-) 2491 | 0.032336 |
| 7 3 3 2 | 4 2 1 1 | 75 18 | (+) 2506 | 0.029587 |
| 7 3 3 2 | 4 2 1 1 | 75 18 | (-) 2506 | 0.032339 |
| 2 3 6 2 | 6 1 1 1 | 119 17 | (+) 2407 | 0.029493 |
| 2 3 6 2 | 6 1 1 1 | 119 17 | (-) 2407 | 0.031625 |
| 3 3 7 2 | 6 1 1 1 | 134 17 | (+) 2422 | 0.029498 |
| 3 3 7 2 | 6 1 1 1 | 134 17 | (-) 2422 | 0.031630 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.197843
Printed all double excitations greater than 0.029295
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 142
Number of t2 amplitudes : 54733
Total number of amplitudes in ccsd : 54875
Iter. 1: Coupled cluster RSTAR energy : -199.2873514123050427
Iter. 1: Coupled cluster CCSD energy : -199.2778408846037053
Iter. 2: Coupled cluster CCSD energy : -199.2843216023250363
Iter. 3: Coupled cluster CCSD energy : -199.2851680471852944
Iter. 4: Coupled cluster CCSD energy : -199.2851896001548937
Iter. 5: Coupled cluster CCSD energy : -199.2852094194155086
Iter. 6: Coupled cluster CCSD energy : -199.2852018562275873
Iter. 7: Coupled cluster CCSD energy : -199.2852008936881418
Iter. 8: Coupled cluster CCSD energy : -199.2852006819434223
Iter. 9: Coupled cluster CCSD energy : -199.2852005661055443
Iter. 10: Coupled cluster CCSD energy : -199.2852005515417488
Iter. 11: Coupled cluster CCSD energy : -199.2852005396316315
Iter. 12: Coupled cluster CCSD energy : -199.2852005388927239
CCSD energy converged to within 0.10D-07 is -199.285200538893
Final 2-norm of the CC vector function: 4.34783911D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.7363054449
Total RSTAR energy: -199.2873514123
Total CCSD energy: -199.2852005389
+--------------------------------------------+
! 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: 54875
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 0.8696373615 23.6640363670
2 0.9112164347 24.7954605026
3 0.9260213230 25.1983220067
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.415563177397161
@@ 1 2 -198.373984104208176
@@ 1 3 -198.359179215896660
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.6640 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2092 %
Double Excitation Contribution : 6.7908 %
||T1||/||T2|| : 3.7048
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 113 | | -0.667326 |
| 7 7 | 1 1 | 128 | | 0.667326 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.083112 |
| 5 5 6 6 | 2 1 1 1 | 82 81 | 13555 | -0.092420 |
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | 0.083112 |
| 5 5 7 7 | 2 1 1 1 | 90 89 | 21033 | 0.092420 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9600
Printed all single excitations greater than 0.193090
Printed all double excitations greater than 0.052118
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.7955 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 71.5381 %
Double Excitation Contribution : 28.4619 %
||T1||/||T2|| : 1.5854
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | -0.281459 |
| 6 6 | 1 1 | 113 | | 0.533960 |
| 7 7 | 1 1 | 128 | | 0.533960 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | 0.236746 |
| 5 5 6 6 | 2 1 1 1 | 82 81 | 13555 | 0.228612 |
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | 0.236746 |
| 5 5 7 7 | 2 1 1 1 | 90 89 | 21033 | 0.228612 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9306
Printed all single excitations greater than 0.169160
Printed all double excitations greater than 0.106699
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.1983 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.9454 %
Double Excitation Contribution : 89.0546 %
||T1||/||T2|| : 0.3506
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 55 | | 0.140285 |
| 3 3 | 1 1 | 70 | | -0.140285 |
| 6 6 | 1 1 | 113 | | -0.186566 |
| 7 7 | 1 1 | 128 | | 0.186566 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | 0.458614 |
| 5 5 6 6 | 2 1 1 1 | 82 81 | 13555 | 0.415477 |
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.458614 |
| 5 5 7 7 | 2 1 1 1 | 90 89 | 21033 | -0.415477 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9353
Printed all single excitations greater than 0.066168
Printed all double excitations greater than 0.188737
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 109608
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 0.8242514973 22.4290241786
2 0.8559766168 23.2923085947
3 0.9238212592 25.1384552262
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.460949041593608
@@ 1 2 -198.429223922084446
@@ 1 3 -198.361379279664078
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.4290 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0721 %
Double Excitation Contribution (+/-): 0.3933 % / 0.5346 %
||T1||/||T2|| : 10.3328
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.218547 |
| 2 2 | 1 1 | 55 | | -0.254927 |
| 3 3 | 1 1 | 70 | | -0.254927 |
| 6 6 | 1 1 | 113 | | 0.625711 |
| 7 7 | 1 1 | 128 | | 0.625711 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | -0.023535 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.199070
Printed all double excitations greater than 0.019266
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.2923 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8902 %
Double Excitation Contribution (+/-): 0.2945 % / 0.8153 %
||T1||/||T2|| : 9.4397
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 55 | | -0.204672 |
| 3 3 | 1 1 | 70 | | 0.204672 |
| 6 6 | 1 1 | 113 | | 0.670002 |
| 7 7 | 1 1 | 128 | | -0.670002 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 128 113 | (-) 8241 | -0.030072 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.198887
Printed all double excitations greater than 0.021069
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.1385 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8551 %
Double Excitation Contribution (+/-): 0.3107 % / 0.8342 %
||T1||/||T2|| : 9.2921
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.948103 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 85 28 | (+) 3598 | -0.023914 |
| 6 1 6 1 | 1 1 1 2 | 113 28 | (-) 6356 | -0.021790 |
| 7 1 7 1 | 1 1 1 2 | 128 28 | (-) 8156 | -0.021790 |
| 1 5 5 1 | 1 1 1 2 | 87 29 | (-) 31065 | -0.022802 |
| 1 5 5 1 | 1 2 1 2 | 87 30 | (-) 31066 | -0.026417 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9495
Printed all single excitations greater than 0.198852
Printed all double excitations greater than 0.021400
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 52664
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 0.3632666653 9.8849888001
2 0.7218996653 19.6438891524
3 0.8985454207 24.4506646718
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.921933873595265
@@ 2 2 -198.563300873634887
@@ 2 3 -198.386655118229555
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8850 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4742 %
Double Excitation Contribution : 3.5258 %
||T1||/||T2|| : 5.2309
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 81 | | 0.891910 |
| 5 6 | 2 1 | 82 | | 0.401627 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.066899 |
| 6 5 1 1 | 13 10 2 2 | 28 38 | 30536 | 0.063067 |
| 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | 0.037638 |
| 4 5 7 1 | 7 9 1 2 | 115 37 | 30507 | -0.038288 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.196443
Printed all double excitations greater than 0.037554
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.6439 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7023 %
Double Excitation Contribution : 4.2977 %
||T1||/||T2|| : 4.7189
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 81 | | -0.387086 |
| 5 6 | 2 1 | 82 | | 0.883678 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | 0.044272 |
| 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | 0.056535 |
| 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | 0.044914 |
| 5 5 2 1 | 25 11 1 2 | 55 39 | 30679 | 0.063114 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.195655
Printed all double excitations greater than 0.041462
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.4507 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0680 %
Double Excitation Contribution : 5.9320 %
||T1||/||T2|| : 3.9822
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.952005 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 11 2 2 | 23 38 | 4315 | 0.050333 |
| 6 1 1 5 | 12 15 1 1 | 12 101 | 37828 | 0.105720 |
| 6 1 1 5 | 13 15 1 1 | 13 101 | 37829 | 0.098721 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.193977
Printed all double excitations greater than 0.048712
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 105212
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 0.3052043771 8.3050335684
2 0.7052940977 19.1920286743
3 0.8767657412 23.8580094466
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.979996161772476
@@ 2 2 -198.579906441163018
@@ 2 3 -198.408434797669372
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3050 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9672 %
Double Excitation Contribution (+/-): 0.2204 % / 0.8124 %
||T1||/||T2|| : 9.7890
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 81 | | 0.886902 |
| 5 6 | 2 1 | 82 | | 0.439940 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.027662 |
| 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | -0.029425 |
| 4 5 7 1 | 4 10 1 2 | 112 38 | (-) 30620 | -0.022520 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.198965
Printed all double excitations greater than 0.020325
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.1920 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6233 %
Double Excitation Contribution (+/-): 0.3706 % / 1.0062 %
||T1||/||T2|| : 8.4638
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 81 | | -0.421701 |
| 5 6 | 2 1 | 82 | | 0.869900 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 24 11 1 2 | 54 39 | (+) 30678 | 0.031506 |
| 5 5 2 1 | 24 11 1 2 | 54 39 | (-) 30678 | -0.026869 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.198618
Printed all double excitations greater than 0.023467
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.8580 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0000 %
Double Excitation Contribution (+/-): 0.5710 % / 1.4290 %
||T1||/||T2|| : 7.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.944537 |
| 1 2 | 2 1 | 32 | | -0.199500 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 5 15 2 1 | 20 99 | (+) 11388 | -0.037493 |
| 1 5 2 5 | 16 16 1 1 | 46 100 | (+) 11530 | -0.036617 |
| 6 1 1 5 | 12 15 1 1 | 12 101 | (-) 37828 | -0.053639 |
| 6 1 1 5 | 13 15 1 1 | 13 101 | (-) 37829 | -0.050351 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.197990
Printed all double excitations greater than 0.028284
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 52664
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 0.3632666653 9.8849888001
2 0.7218996653 19.6438891524
3 0.8985454207 24.4506646718
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.921933873595265
@@ 3 2 -198.563300873634887
@@ 3 3 -198.386655118229555
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8850 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4742 %
Double Excitation Contribution : 3.5258 %
||T1||/||T2|| : 5.2309
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 89 | | 0.891910 |
| 5 7 | 2 1 | 90 | | 0.401627 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.066899 |
| 7 5 1 1 | 12 20 1 2 | 12 48 | 31680 | 0.063067 |
| 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | 0.037638 |
| 1 5 7 1 | 10 19 1 2 | 99 47 | 31651 | -0.038288 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.196443
Printed all double excitations greater than 0.037554
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.6439 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7023 %
Double Excitation Contribution : 4.2977 %
||T1||/||T2|| : 4.7189
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 89 | | -0.387086 |
| 5 7 | 2 1 | 90 | | 0.883678 |
+-----------------------------------------------------------------------------+
| 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | 0.044272 |
| 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | 0.056535 |
| 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | 0.044914 |
| 5 5 3 1 | 1 21 1 2 | 39 49 | 31823 | 0.063114 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.195655
Printed all double excitations greater than 0.041462
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.4507 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0680 %
Double Excitation Contribution : 5.9320 %
||T1||/||T2|| : 3.9822
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | 0.952005 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 14 21 1 2 | 14 48 | 5466 | 0.050333 |
| 1 1 7 5 | 23 24 1 1 | 112 110 | 38972 | 0.105720 |
| 1 1 7 5 | 24 24 1 1 | 113 110 | 38973 | 0.098721 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.193977
Printed all double excitations greater than 0.048712
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 105212
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 0.3052043771 8.3050335684
2 0.7052940977 19.1920286743
3 0.8767657412 23.8580094466
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.979996161772476
@@ 3 2 -198.579906441163018
@@ 3 3 -198.408434797669372
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3050 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9672 %
Double Excitation Contribution (+/-): 0.2204 % / 0.8124 %
||T1||/||T2|| : 9.7890
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 89 | | 0.886902 |
| 5 7 | 2 1 | 90 | | 0.439940 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.027662 |
| 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | -0.029425 |
| 1 5 7 1 | 22 20 1 2 | 111 48 | (-) 31779 | -0.022520 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.198965
Printed all double excitations greater than 0.020325
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.1920 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6233 %
Double Excitation Contribution (+/-): 0.3706 % / 1.0062 %
||T1||/||T2|| : 8.4638
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 89 | | -0.421701 |
| 5 7 | 2 1 | 90 | | 0.869900 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 8 21 1 2 | 38 49 | (+) 31822 | 0.031506 |
| 8 5 2 1 | 8 21 1 2 | 38 49 | (-) 31822 | -0.026869 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.198618
Printed all double excitations greater than 0.023467
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.8580 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0000 %
Double Excitation Contribution (+/-): 0.5710 % / 1.4290 %
||T1||/||T2|| : 7.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | 0.944537 |
| 1 3 | 2 1 | 40 | | -0.199500 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 7 26 2 1 | 22 110 | (+) 12666 | -0.036617 |
| 5 5 7 5 | 24 24 1 1 | 112 108 | (+) 12524 | -0.037493 |
| 1 1 7 5 | 23 24 1 1 | 112 110 | (-) 38972 | -0.053639 |
| 1 1 7 5 | 24 24 1 1 | 113 110 | (-) 38973 | -0.050351 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.197990
Printed all double excitations greater than 0.028284
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 50936
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 0.8696372956 23.6640345735
2 0.8732118283 23.7613025557
3 0.9260227465 25.1983607428
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.415563243306849
@@ 4 2 -198.411988710625593
@@ 4 3 -198.359177792371440
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.6640 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4198 %
Double Excitation Contribution : 8.5802 %
||T1||/||T2|| : 3.2642
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 70 | | 0.660890 |
| 7 6 | 1 1 | 55 | | 0.660890 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | 0.164619 |
| 8 5 6 6 | 2 9 1 1 | 82 89 | 10290 | 0.091528 |
| 8 5 6 6 | 1 10 1 1 | 81 90 | 10405 | 0.091528 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9578
Printed all single excitations greater than 0.191227
Printed all double excitations greater than 0.058584
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.7613 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4467 %
Double Excitation Contribution : 3.5533 %
||T1||/||T2|| : 5.2099
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 70 | | -0.675100 |
| 7 6 | 1 1 | 55 | | 0.675100 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 2 26 2 2 | 10 54 | 43302 | -0.038326 |
| 8 5 1 1 | 3 26 2 2 | 11 54 | 43303 | -0.041514 |
| 4 5 5 1 | 3 28 1 1 | 49 28 | 41157 | 0.038326 |
| 4 5 5 1 | 4 28 1 1 | 50 28 | 41158 | 0.041514 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9581
Printed all single excitations greater than 0.196415
Printed all double excitations greater than 0.037701
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.1984 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.4073 %
Double Excitation Contribution : 92.5927 %
||T1||/||T2|| : 0.2828
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | -0.115405 |
| 3 2 | 1 1 | 17 | | -0.115405 |
| 6 7 | 1 1 | 70 | | 0.153479 |
| 7 6 | 1 1 | 55 | | 0.153479 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.754524 |
| 8 5 6 6 | 2 9 1 1 | 82 89 | 10290 | -0.341778 |
| 8 5 6 6 | 1 10 1 1 | 81 90 | 10405 | -0.341778 |
| 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | 0.259971 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.054433
Printed all double excitations greater than 0.192450
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 101788
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 0.8559777805 23.2923402610
2 0.8674013257 23.6031907370
3 0.9031638279 24.5763379260
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.429222758368127
@@ 4 2 -198.417799213224328
@@ 4 3 -198.382036710976251
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.2923 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8902 %
Double Excitation Contribution (+/-): 0.2945 % / 0.8153 %
||T1||/||T2|| : 9.4395
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | -0.204666 |
| 3 2 | 1 1 | 17 | | -0.204666 |
| 6 7 | 1 1 | 70 | | 0.670005 |
| 7 6 | 1 1 | 55 | | 0.670005 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 1 2 | 66 17 | (-) 1922 | 0.005333 |
| 7 1 5 2 | 1 1 1 1 | 66 31 | (-) 3546 | 0.004751 |
| 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 4474 | 0.004253 |
| 7 1 5 2 | 1 11 1 1 | 66 41 | (-) 4706 | -0.004381 |
| 3 6 1 5 | 2 1 2 1 | 17 66 | (-) 7557 | -0.005333 |
| 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 7571 | 0.004253 |
| 4 6 2 5 | 3 1 1 1 | 33 66 | (-) 7573 | -0.004381 |
| 1 6 3 5 | 20 1 1 1 | 58 66 | (-) 7598 | -0.004751 |
| 8 6 6 5 | 1 1 1 1 | 81 66 | (-) 7621 | 0.005254 |
| 5 6 7 5 | 21 1 1 1 | 109 66 | (-) 7649 | -0.004955 |
| 7 5 5 6 | 1 1 1 1 | 66 81 | (-) 9346 | 0.004955 |
| 7 5 5 6 | 1 9 1 1 | 66 89 | (-) 10274 | -0.005254 |
| 3 1 2 1 | 6 4 1 2 | 22 31 | (+) 15998 | -0.005559 |
| 3 1 2 1 | 4 27 1 2 | 20 54 | (-) 17928 | 0.004261 |
| 7 1 6 1 | 5 1 1 2 | 59 28 | (-) 15783 | 0.004261 |
| 6 1 7 1 | 11 5 1 2 | 80 32 | (+) 16140 | 0.004450 |
| 4 2 1 2 | 3 4 2 1 | 11 58 | (+) 18255 | 0.004450 |
| 2 2 3 2 | 6 2 1 1 | 37 56 | (+) 18113 | -0.005559 |
| 4 5 1 5 | 2 9 2 1 | 10 93 | (+) 21194 | 0.010254 |
| 4 5 1 5 | 2 9 2 1 | 10 93 | (-) 21194 | -0.013505 |
| 4 5 1 5 | 4 9 2 1 | 12 93 | (+) 21196 | -0.006411 |
| 4 5 1 5 | 4 9 2 1 | 12 93 | (-) 21196 | 0.006699 |
| 3 5 2 5 | 9 8 1 1 | 25 92 | (-) 21125 | 0.005752 |
| 3 5 2 5 | 9 9 1 1 | 25 93 | (+) 21209 | -0.005168 |
| 3 5 2 5 | 9 9 1 1 | 25 93 | (-) 21209 | 0.010923 |
| 3 5 2 5 | 11 9 1 1 | 27 93 | (-) 21211 | 0.005679 |
| 8 5 5 5 | 6 8 1 1 | 52 92 | (+) 21152 | -0.006739 |
| 8 5 5 5 | 6 8 1 1 | 52 92 | (-) 21152 | 0.010177 |
| 8 5 5 5 | 7 8 1 1 | 53 92 | (+) 21153 | -0.006560 |
| 8 5 5 5 | 7 8 1 1 | 53 92 | (-) 21153 | 0.008258 |
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | 0.016297 |
| 8 5 5 5 | 8 9 1 1 | 54 93 | (-) 21238 | 0.008217 |
| 7 5 6 5 | 2 8 1 1 | 56 92 | (+) 21156 | -0.004711 |
| 7 5 6 5 | 2 8 1 1 | 56 92 | (-) 21156 | 0.006221 |
| 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | 0.013779 |
| 7 5 6 5 | 15 9 1 1 | 69 93 | (+) 21253 | -0.006701 |
| 7 5 6 5 | 15 9 1 1 | 69 93 | (-) 21253 | 0.006962 |
| 6 5 7 5 | 10 8 1 1 | 79 92 | (+) 21179 | 0.004817 |
| 6 5 7 5 | 10 8 1 1 | 79 92 | (-) 21179 | -0.015502 |
| 6 5 7 5 | 11 8 1 1 | 80 92 | (+) 21180 | -0.007136 |
| 6 5 7 5 | 12 8 1 1 | 81 92 | (-) 21181 | 0.007991 |
| 4 6 1 6 | 2 6 1 1 | 2 118 | (+) 23286 | -0.004711 |
| 4 6 1 6 | 2 6 1 1 | 2 118 | (-) 23286 | 0.006221 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | 0.016297 |
| 4 6 1 6 | 7 7 2 1 | 15 119 | (-) 23383 | 0.008217 |
| 3 6 2 6 | 9 6 1 1 | 25 118 | (+) 23309 | 0.010254 |
| 3 6 2 6 | 9 6 1 1 | 25 118 | (-) 23309 | -0.013505 |
| 3 6 2 6 | 11 6 1 1 | 27 118 | (+) 23311 | -0.006411 |
| 3 6 2 6 | 11 6 1 1 | 27 118 | (-) 23311 | 0.006699 |
| 2 6 3 6 | 9 6 1 1 | 40 118 | (+) 23324 | 0.004817 |
| 2 6 3 6 | 9 6 1 1 | 40 118 | (-) 23324 | -0.015502 |
| 2 6 3 6 | 10 6 1 1 | 41 118 | (+) 23325 | -0.007136 |
| 2 6 3 6 | 11 6 1 1 | 42 118 | (-) 23326 | 0.007991 |
| 7 6 6 6 | 1 5 1 1 | 55 117 | (-) 23255 | 0.005752 |
| 7 6 6 6 | 1 6 1 1 | 55 118 | (+) 23339 | -0.005168 |
| 7 6 6 6 | 1 6 1 1 | 55 118 | (-) 23339 | 0.010923 |
| 7 6 6 6 | 3 6 1 1 | 57 118 | (-) 23341 | 0.005679 |
| 7 6 6 6 | 3 8 1 1 | 57 120 | (+) 23509 | 0.006701 |
| 6 6 7 6 | 13 5 1 1 | 82 117 | (+) 23282 | -0.006739 |
| 6 6 7 6 | 13 5 1 1 | 82 117 | (-) 23282 | 0.010177 |
| 6 6 7 6 | 14 5 1 1 | 83 117 | (+) 23283 | -0.006560 |
| 6 6 7 6 | 14 5 1 1 | 83 117 | (-) 23283 | 0.008258 |
| 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | 0.013779 |
| 6 6 7 6 | 15 6 1 1 | 84 118 | (-) 23368 | 0.006962 |
| 8 5 1 1 | 2 26 2 2 | 10 54 | (+) 43302 | 0.016010 |
| 8 5 1 1 | 2 26 2 2 | 10 54 | (-) 43302 | -0.018403 |
| 8 5 1 1 | 3 26 2 2 | 11 54 | (+) 43303 | 0.016370 |
| 8 5 1 1 | 3 26 2 2 | 11 54 | (-) 43303 | -0.020322 |
| 8 5 1 1 | 6 26 2 2 | 14 54 | (+) 43306 | -0.004556 |
| 8 5 1 1 | 6 26 2 2 | 14 54 | (-) 43306 | 0.006313 |
| 8 5 1 1 | 3 27 2 2 | 11 55 | (-) 43387 | -0.007340 |
| 8 5 1 1 | 4 27 2 2 | 12 55 | (-) 43388 | -0.005699 |
| 8 5 1 1 | 5 27 2 2 | 13 55 | (-) 43389 | 0.005615 |
| 7 5 2 1 | 5 28 1 1 | 21 28 | (-) 41129 | 0.007784 |
| 7 5 2 1 | 6 28 1 1 | 22 28 | (-) 41130 | 0.004290 |
| 7 5 2 1 | 7 1 1 2 | 23 29 | (-) 41215 | 0.005751 |
| 7 5 2 1 | 10 27 1 2 | 26 55 | (-) 43402 | -0.010373 |
| 7 5 2 1 | 11 27 1 2 | 27 55 | (-) 43403 | -0.007326 |
| 7 5 2 1 | 12 27 1 2 | 28 55 | (-) 43404 | 0.007611 |
| 4 5 5 1 | 3 28 1 1 | 49 28 | (+) 41157 | 0.016010 |
| 4 5 5 1 | 3 28 1 1 | 49 28 | (-) 41157 | -0.018403 |
| 4 5 5 1 | 4 28 1 1 | 50 28 | (+) 41158 | 0.016370 |
| 4 5 5 1 | 4 28 1 1 | 50 28 | (-) 41158 | -0.020322 |
| 4 5 5 1 | 7 28 1 1 | 53 28 | (+) 41161 | -0.004556 |
| 4 5 5 1 | 7 28 1 1 | 53 28 | (-) 41161 | 0.006313 |
| 4 5 5 1 | 4 1 1 2 | 50 29 | (-) 41242 | -0.010373 |
| 4 5 5 1 | 5 1 1 2 | 51 29 | (-) 41243 | -0.007326 |
| 4 5 5 1 | 6 1 1 2 | 52 29 | (-) 41244 | 0.007611 |
| 4 5 5 1 | 7 26 1 2 | 53 54 | (-) 43345 | 0.006137 |
| 3 5 6 1 | 11 1 1 2 | 65 29 | (-) 41257 | -0.007340 |
| 3 5 6 1 | 12 1 1 2 | 66 29 | (-) 41258 | -0.005699 |
| 3 5 6 1 | 13 1 1 2 | 67 29 | (-) 41259 | 0.005615 |
| 3 5 6 1 | 12 25 1 2 | 66 53 | (-) 43274 | 0.007784 |
| 3 5 6 1 | 13 25 1 2 | 67 53 | (-) 43275 | 0.004290 |
| 3 5 6 1 | 14 26 1 2 | 68 54 | (-) 43360 | 0.005751 |
| 2 5 7 1 | 8 28 1 1 | 77 28 | (-) 41185 | 0.006137 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9947
Printed all single excitations greater than 0.198887
Printed all double excitations greater than 0.004214
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.6032 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7465 %
Double Excitation Contribution (+/-): 0.3234 % / 4.9301 %
||T1||/||T2|| : 4.2467
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 70 | | -0.672231 |
| 7 6 | 1 1 | 55 | | 0.672231 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | 0.155128 |
| 8 5 6 6 | 2 9 1 1 | 82 89 | (-) 10290 | 0.079245 |
| 8 5 6 6 | 1 10 1 1 | 81 90 | (-) 10405 | 0.079245 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.194676
Printed all double excitations greater than 0.045841
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.5763 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 48.2440 %
Double Excitation Contribution (+/-): 0.3980 % / 51.3580 %
||T1||/||T2|| : 0.9655
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.188617 |
| 3 2 | 1 1 | 17 | | -0.188617 |
| 6 7 | 1 1 | 70 | | -0.452583 |
| 7 6 | 1 1 | 55 | | 0.452583 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | -0.572369 |
| 8 5 6 6 | 2 9 1 1 | 82 89 | (-) 10290 | -0.254495 |
| 8 5 6 6 | 1 10 1 1 | 81 90 | (-) 10405 | -0.254495 |
| 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | 0.166086 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.138916
Printed all double excitations greater than 0.143883
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54417
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 0.7058295187 19.2065982212
2 0.7301007840 19.8670529443
3 0.8337580509 22.6877106600
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.579371020150688
@@ 5 2 -198.555099754932655
@@ 5 3 -198.451442488037969
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.2066 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1360 %
Double Excitation Contribution : 3.8640 %
||T1||/||T2|| : 4.9880
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 114 | | -0.513530 |
| 3 7 | 1 1 | 129 | | -0.513530 |
| 5 1 | 1 2 | 29 | | 0.605958 |
| 5 1 | 2 2 | 30 | | 0.221768 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 26 3 1 2 | 26 30 | 4173 | -0.041255 |
| 5 1 1 1 | 13 3 2 2 | 41 30 | 4188 | -0.041255 |
| 5 1 1 1 | 28 3 2 2 | 56 30 | 4203 | 0.047407 |
| 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.041734 |
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.041774 |
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.041774 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.196098
Printed all double excitations greater than 0.039314
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.8671 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1816 %
Double Excitation Contribution : 3.8184 %
||T1||/||T2|| : 5.0188
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 114 | | -0.690226 |
| 3 7 | 1 1 | 129 | | 0.690226 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 2 1 2 | 27 29 | 4031 | -0.041747 |
| 5 1 1 1 | 14 2 2 2 | 42 29 | 4046 | 0.041747 |
| 5 1 1 1 | 26 3 1 2 | 26 30 | 4173 | -0.044318 |
| 5 1 1 1 | 13 3 2 2 | 41 30 | 4188 | 0.044318 |
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.057939 |
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | 0.039405 |
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | 0.057939 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | -0.039405 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.196144
Printed all double excitations greater than 0.039082
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.6877 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8187 %
Double Excitation Contribution : 4.1813 %
||T1||/||T2|| : 4.7870
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 114 | | 0.449577 |
| 3 7 | 1 1 | 129 | | 0.449577 |
| 5 1 | 1 2 | 29 | | 0.715290 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 2 1 2 | 27 29 | 4031 | 0.044050 |
| 5 1 1 1 | 14 2 2 2 | 42 29 | 4046 | 0.044050 |
| 5 1 1 1 | 28 3 2 2 | 56 30 | 4203 | 0.063559 |
| 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.050126 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.195774
Printed all double excitations greater than 0.040897
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108691
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 0.5748618198 15.6427858473
2 0.6942984101 18.8928207945
3 0.7168640314 19.5068625834
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.710338719052402
@@ 5 2 -198.590902128758898
@@ 5 3 -198.568336507540408
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6428 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3116 %
Double Excitation Contribution (+/-): 0.1489 % / 0.5394 %
||T1||/||T2|| : 12.0112
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 29 | | 0.867169 |
| 5 1 | 2 2 | 30 | | 0.474638 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | 0.005406 |
| 5 1 1 1 | 1 1 2 1 | 29 1 | (-) 29 | -0.007663 |
| 5 1 1 1 | 3 1 2 1 | 31 1 | (-) 31 | -0.008416 |
| 5 1 1 1 | 4 1 2 1 | 32 1 | (-) 32 | -0.003660 |
| 5 1 1 1 | 10 1 2 1 | 38 1 | (-) 38 | 0.003631 |
| 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | -0.005708 |
| 5 1 1 1 | 27 2 1 1 | 27 2 | (-) 170 | 0.004470 |
| 5 1 1 1 | 28 2 1 1 | 28 2 | (-) 171 | -0.004791 |
| 5 1 1 1 | 2 2 2 1 | 30 2 | (-) 173 | -0.006065 |
| 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 4007 | -0.004254 |
| 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | -0.009642 |
| 5 1 1 1 | 7 2 1 2 | 7 29 | (-) 4011 | 0.005346 |
| 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 4032 | -0.004663 |
| 5 1 1 1 | 15 2 2 2 | 43 29 | (-) 4047 | -0.004663 |
| 5 1 1 1 | 3 3 1 2 | 3 30 | (-) 4150 | -0.004301 |
| 5 1 1 1 | 4 3 1 2 | 4 30 | (-) 4151 | -0.007363 |
| 5 1 1 1 | 6 3 1 2 | 6 30 | (-) 4153 | 0.005753 |
| 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | 0.008088 |
| 5 1 1 1 | 28 3 1 2 | 28 30 | (-) 4175 | -0.004252 |
| 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | 0.008088 |
| 5 1 1 1 | 15 3 2 2 | 43 30 | (-) 4190 | -0.004252 |
| 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | 0.014448 |
| 5 1 1 1 | 27 4 2 2 | 55 31 | (-) 4345 | -0.006931 |
| 5 1 1 1 | 28 4 2 2 | 56 31 | (-) 4346 | -0.005104 |
| 5 1 1 1 | 23 6 1 2 | 23 33 | (-) 4599 | -0.004043 |
| 5 1 1 1 | 10 6 2 2 | 38 33 | (-) 4614 | -0.004043 |
| 5 1 1 1 | 24 7 2 2 | 52 34 | (-) 4771 | -0.007725 |
| 5 1 1 1 | 25 7 2 2 | 53 34 | (-) 4772 | -0.005623 |
| 5 1 1 1 | 22 9 2 2 | 50 36 | (-) 5055 | 0.004489 |
| 6 1 2 1 | 2 1 1 1 | 58 1 | (-) 58 | -0.003398 |
| 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | -0.005708 |
| 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.011218 |
| 6 1 2 1 | 2 2 1 2 | 58 29 | (+) 4062 | -0.009506 |
| 6 1 2 1 | 5 2 1 2 | 61 29 | (+) 4065 | 0.004097 |
| 6 1 2 1 | 1 3 1 2 | 57 30 | (-) 4204 | 0.008544 |
| 7 1 3 1 | 2 1 1 1 | 73 1 | (-) 73 | -0.003398 |
| 7 1 3 1 | 14 1 1 1 | 85 1 | (-) 85 | -0.007941 |
| 7 1 3 1 | 15 1 1 1 | 86 1 | (-) 86 | -0.007925 |
| 7 1 3 1 | 13 3 1 2 | 84 30 | (+) 4231 | 0.006131 |
| 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | -0.008110 |
| 7 1 3 1 | 14 3 1 2 | 85 30 | (+) 4232 | 0.003460 |
| 7 1 3 1 | 14 3 1 2 | 85 30 | (-) 4232 | -0.005695 |
| 7 1 3 1 | 10 6 1 2 | 81 33 | (+) 4657 | -0.003633 |
| 7 1 3 1 | 10 6 1 2 | 81 33 | (-) 4657 | 0.004206 |
| 7 1 3 1 | 11 6 1 2 | 82 33 | (+) 4658 | -0.003388 |
| 7 1 3 1 | 11 6 1 2 | 82 33 | (-) 4658 | 0.003765 |
| 1 1 5 1 | 13 3 1 2 | 99 30 | (+) 4246 | 0.006131 |
| 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | -0.008110 |
| 1 1 5 1 | 14 3 1 2 | 100 30 | (+) 4247 | 0.003460 |
| 1 1 5 1 | 14 3 1 2 | 100 30 | (-) 4247 | -0.005695 |
| 1 1 5 1 | 10 6 1 2 | 96 33 | (+) 4672 | -0.003633 |
| 1 1 5 1 | 10 6 1 2 | 96 33 | (-) 4672 | 0.004206 |
| 1 1 5 1 | 11 6 1 2 | 97 33 | (+) 4673 | -0.003388 |
| 1 1 5 1 | 11 6 1 2 | 97 33 | (-) 4673 | 0.003765 |
| 2 1 6 1 | 1 1 1 1 | 114 1 | (-) 114 | -0.003396 |
| 2 1 6 1 | 10 1 1 2 | 123 28 | (+) 3984 | 0.005161 |
| 3 1 7 1 | 1 1 1 1 | 129 1 | (-) 129 | -0.003396 |
| 3 1 7 1 | 15 1 1 2 | 143 28 | (-) 4004 | 0.008420 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 8037 | -0.004234 |
| 5 2 1 2 | 27 5 1 1 | 27 59 | (-) 8321 | -0.003577 |
| 5 3 1 3 | 14 3 1 1 | 14 72 | (-) 10167 | -0.004234 |
| 5 3 1 3 | 12 5 1 1 | 12 74 | (-) 10451 | -0.003577 |
| 3 5 7 5 | 14 2 1 1 | 142 86 | (-) 12297 | -0.007703 |
| 3 5 7 5 | 15 2 1 1 | 143 86 | (-) 12298 | -0.004237 |
| 3 5 7 5 | 11 5 1 1 | 139 89 | (-) 12723 | 0.003489 |
| 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | 0.003554 |
| 6 6 2 6 | 7 1 1 1 | 63 113 | (-) 16079 | -0.003520 |
| 6 6 2 6 | 6 2 1 1 | 62 114 | (+) 16221 | -0.003586 |
| 1 6 5 6 | 27 3 1 1 | 113 115 | (-) 16415 | -0.003434 |
| 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | 0.007724 |
| 2 6 6 6 | 3 1 1 1 | 116 113 | (-) 16132 | 0.004276 |
| 2 6 6 6 | 1 2 1 1 | 114 114 | (-) 16273 | 0.011707 |
| 2 6 6 6 | 2 2 1 1 | 115 114 | (-) 16274 | 0.006497 |
| 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | 0.003554 |
| 5 7 1 7 | 20 1 2 1 | 48 128 | (-) 18209 | -0.003520 |
| 5 7 1 7 | 19 2 2 1 | 47 129 | (+) 18351 | -0.003586 |
| 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | 0.007724 |
| 1 7 5 7 | 15 1 1 1 | 101 128 | (-) 18262 | 0.004276 |
| 1 7 5 7 | 13 2 1 1 | 99 129 | (-) 18403 | 0.011707 |
| 1 7 5 7 | 14 2 1 1 | 100 129 | (-) 18404 | 0.006497 |
| 1 7 5 7 | 12 3 1 1 | 98 130 | (-) 18545 | -0.003434 |
| 2 2 5 1 | 15 1 1 2 | 81 16 | (-) 22127 | -0.006352 |
| 2 2 5 1 | 15 3 1 2 | 81 18 | (-) 22359 | -0.003527 |
| 1 2 6 1 | 1 1 1 2 | 82 16 | (-) 22128 | -0.005547 |
| 6 1 1 2 | 1 1 2 1 | 16 31 | (-) 23802 | -0.006832 |
| 6 1 1 2 | 3 1 2 1 | 18 31 | (-) 23804 | 0.003396 |
| 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | 0.004465 |
| 6 1 1 2 | 1 2 2 1 | 16 32 | (-) 23918 | -0.005089 |
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.003994 |
| 1 1 6 2 | 1 1 1 1 | 82 31 | (-) 23868 | -0.005514 |
| 2 6 5 5 | 15 2 1 1 | 81 67 | (+) 28043 | -0.004724 |
| 2 6 5 5 | 15 3 1 1 | 81 68 | (+) 28159 | -0.007307 |
| 2 6 5 5 | 15 3 1 1 | 81 68 | (-) 28159 | 0.004177 |
| 1 6 6 5 | 1 3 1 1 | 82 68 | (+) 28160 | -0.004258 |
| 2 5 5 6 | 15 2 1 1 | 81 82 | (-) 29783 | -0.004066 |
| 2 5 5 6 | 15 4 1 1 | 81 84 | (-) 30015 | 0.003336 |
| 2 8 5 7 | 15 1 1 1 | 81 109 | (-) 32915 | 0.003336 |
| 4 3 6 1 | 8 1 1 2 | 89 16 | (-) 35591 | -0.006352 |
| 4 3 6 1 | 8 3 1 2 | 89 18 | (-) 35823 | -0.003527 |
| 1 3 7 1 | 1 1 1 2 | 90 16 | (-) 35592 | -0.005547 |
| 7 1 1 3 | 1 1 2 1 | 16 39 | (-) 38186 | -0.006832 |
| 7 1 1 3 | 3 1 2 1 | 18 39 | (-) 38188 | 0.003396 |
| 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | 0.004465 |
| 7 1 1 3 | 1 2 2 1 | 16 40 | (-) 38302 | -0.005089 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.003994 |
| 1 1 7 3 | 1 1 1 1 | 90 39 | (-) 38260 | -0.005514 |
| 4 7 6 5 | 8 2 1 1 | 89 67 | (+) 41507 | -0.004724 |
| 4 7 6 5 | 8 3 1 1 | 89 68 | (+) 41623 | -0.007307 |
| 4 7 6 5 | 8 3 1 1 | 89 68 | (-) 41623 | 0.004177 |
| 1 7 7 5 | 1 3 1 1 | 90 68 | (+) 41624 | -0.004258 |
| 4 8 6 6 | 8 2 1 1 | 89 82 | (-) 43247 | 0.003336 |
| 4 5 6 7 | 8 2 1 1 | 89 90 | (-) 44175 | -0.004066 |
| 4 5 6 7 | 8 4 1 1 | 89 92 | (-) 44407 | -0.003336 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.199310
Printed all double excitations greater than 0.003319
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.8928 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8827 %
Double Excitation Contribution (+/-): 0.3932 % / 0.7241 %
||T1||/||T2|| : 9.4077
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 114 | | 0.688881 |
| 3 7 | 1 1 | 129 | | 0.688881 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 4031 | 0.021654 |
| 5 1 1 1 | 14 2 2 2 | 42 29 | (-) 4046 | 0.021654 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.198880
Printed all double excitations greater than 0.021140
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.5069 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7628 %
Double Excitation Contribution (+/-): 0.3434 % / 0.8938 %
||T1||/||T2|| : 8.9345
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 114 | | -0.697277 |
| 3 7 | 1 1 | 129 | | 0.697277 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | -0.022462 |
| 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | 0.022462 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.198759
Printed all double excitations greater than 0.022246
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 52664
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 0.6140162559 16.7082322500
2 0.6290457448 17.1172054486
3 0.8094056762 22.0250488376
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.671184283010064
@@ 6 2 -198.656154794046671
@@ 6 3 -198.475794862662013
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.7082 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3530 %
Double Excitation Contribution : 6.6470 %
||T1||/||T2|| : 3.7476
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 82 | | -0.218827 |
| 5 2 | 1 1 | 31 | | 0.844959 |
| 5 2 | 2 1 | 32 | | 0.401375 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.121047 |
| 5 2 1 1 | 13 9 2 2 | 41 24 | 3330 | 0.063607 |
| 5 2 1 1 | 13 10 1 2 | 13 25 | 3445 | 0.096735 |
| 7 2 3 1 | 10 1 1 1 | 81 1 | 81 | -0.055032 |
| 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | 0.063245 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.193239
Printed all double excitations greater than 0.051564
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1172 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7705 %
Double Excitation Contribution : 4.2295 %
||T1||/||T2|| : 4.7585
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 82 | | 0.935068 |
| 5 2 | 1 1 | 31 | | 0.245948 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 20 9 1 2 | 106 24 | 3395 | 0.060557 |
| 3 2 7 1 | 5 8 1 2 | 133 23 | 3279 | 0.054530 |
| 2 5 6 6 | 13 12 1 1 | 126 92 | 13139 | 0.042555 |
| 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.053668 |
| 2 5 5 5 | 7 16 1 1 | 73 100 | 28145 | 0.044121 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.195725
Printed all double excitations greater than 0.041131
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.0250 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0157 %
Double Excitation Contribution : 3.9843 %
||T1||/||T2|| : 4.9090
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 83 | | 0.957550 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 21 9 1 2 | 107 24 | 3396 | 0.059066 |
| 3 2 7 1 | 6 8 1 2 | 134 23 | 3280 | 0.053709 |
| 5 5 2 5 | 11 18 1 1 | 41 102 | 28345 | -0.054583 |
| 5 5 2 5 | 26 18 1 1 | 56 102 | 28360 | -0.042801 |
| 1 5 6 5 | 18 17 1 1 | 99 101 | 28287 | 0.045063 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.195975
Printed all double excitations greater than 0.039922
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 105212
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 0.5719723390 15.5641590728
2 0.6146786859 16.7262578865
3 0.8042259349 21.8841009055
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.713228199937845
@@ 6 2 -198.670521853035808
@@ 6 3 -198.480974604018115
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.5642 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5185 %
Double Excitation Contribution (+/-): 0.2299 % / 1.2515 %
||T1||/||T2|| : 8.1548
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 | 31 | | 0.885039 |
| 5 2 | 2 1 | 32 | | 0.424791 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.044144 |
| 5 2 1 1 | 13 10 1 2 | 13 25 | (-) 3445 | 0.044005 |
| 5 5 1 6 | 5 13 2 1 | 33 93 | (-) 13189 | 0.028846 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.198513
Printed all double excitations greater than 0.024343
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7263 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7204 %
Double Excitation Contribution (+/-): 0.3695 % / 0.9102 %
||T1||/||T2|| : 8.7834
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 82 | | 0.974024 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 20 9 1 2 | 106 24 | (-) 3395 | 0.030289 |
| 3 2 7 1 | 5 8 1 2 | 133 23 | (-) 3279 | 0.029077 |
| 6 1 1 1 | 7 12 2 2 | 22 39 | (+) 21018 | -0.025006 |
| 4 1 7 1 | 4 10 1 2 | 112 37 | (+) 20876 | -0.025688 |
| 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | 0.023883 |
| 2 5 5 5 | 7 16 1 1 | 73 100 | (-) 28145 | -0.024400 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.198716
Printed all double excitations greater than 0.022624
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.8841 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6544 %
Double Excitation Contribution (+/-): 0.3653 % / 0.9803 %
||T1||/||T2|| : 8.5625
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 83 | | 0.969655 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 21 9 1 2 | 107 24 | (-) 3396 | 0.029516 |
| 3 2 7 1 | 6 8 1 2 | 134 23 | (-) 3280 | 0.027041 |
| 6 1 1 1 | 8 12 2 2 | 23 39 | (+) 21019 | -0.023694 |
| 4 1 7 1 | 5 10 1 2 | 113 37 | (+) 20877 | -0.025902 |
| 5 5 2 5 | 11 18 1 1 | 41 102 | (-) 28345 | 0.025739 |
| 1 5 6 5 | 18 17 1 1 | 99 101 | (-) 28287 | -0.024420 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.198650
Printed all double excitations greater than 0.023200
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 52664
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 0.6140162559 16.7082322500
2 0.6290457448 17.1172054486
3 0.8094056762 22.0250488376
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.671184283010064
@@ 7 2 -198.656154794046671
@@ 7 3 -198.475794862662013
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.7082 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3530 %
Double Excitation Contribution : 6.6470 %
||T1||/||T2|| : 3.7476
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 90 | | -0.218827 |
| 5 3 | 1 1 | 39 | | 0.844959 |
| 5 3 | 2 1 | 40 | | 0.401375 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.121047 |
| 5 3 1 1 | 21 9 2 2 | 49 24 | 3338 | 0.063607 |
| 5 3 1 1 | 21 10 1 2 | 21 25 | 3453 | 0.096735 |
| 1 3 5 1 | 3 1 1 1 | 89 1 | 89 | -0.055032 |
| 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | 0.063245 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.193239
Printed all double excitations greater than 0.051564
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1172 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7705 %
Double Excitation Contribution : 4.2295 %
||T1||/||T2|| : 4.7585
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 90 | | 0.935068 |
| 5 3 | 1 1 | 39 | | 0.245948 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 1 9 1 2 | 114 24 | 3403 | 0.060557 |
| 3 3 7 1 | 13 8 1 2 | 141 23 | 3287 | 0.054530 |
| 5 5 1 7 | 15 17 1 1 | 15 105 | 14887 | 0.042555 |
| 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.053668 |
| 5 5 3 5 | 26 26 1 1 | 64 110 | 39040 | 0.044121 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.195725
Printed all double excitations greater than 0.041131
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.0250 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0157 %
Double Excitation Contribution : 3.9843 %
||T1||/||T2|| : 4.9090
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 91 | | 0.957550 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 2 9 1 2 | 115 24 | 3404 | 0.059066 |
| 3 3 7 1 | 14 8 1 2 | 142 23 | 3288 | 0.053709 |
| 7 5 1 5 | 2 28 2 1 | 17 112 | 39225 | -0.042801 |
| 8 5 2 5 | 2 28 1 1 | 32 112 | 39240 | -0.054583 |
| 1 5 7 5 | 1 27 1 1 | 90 111 | 39182 | 0.045063 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.195975
Printed all double excitations greater than 0.039922
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 105212
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 0.5719723390 15.5641590728
2 0.6146786859 16.7262578865
3 0.8042259349 21.8841009055
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.713228199937845
@@ 7 2 -198.670521853035808
@@ 7 3 -198.480974604018115
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.5642 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5185 %
Double Excitation Contribution (+/-): 0.2299 % / 1.2515 %
||T1||/||T2|| : 8.1548
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 | 39 | | 0.885039 |
| 5 3 | 2 1 | 40 | | 0.424791 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.044144 |
| 5 3 1 1 | 21 10 1 2 | 21 25 | (-) 3453 | 0.044005 |
| 6 5 2 7 | 9 17 1 1 | 65 105 | (-) 14937 | 0.028846 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.198513
Printed all double excitations greater than 0.024343
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7263 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7204 %
Double Excitation Contribution (+/-): 0.3695 % / 0.9102 %
||T1||/||T2|| : 8.7834
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 90 | | 0.974024 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 1 9 1 2 | 114 24 | (-) 3403 | 0.030289 |
| 3 3 7 1 | 13 8 1 2 | 141 23 | (-) 3287 | 0.029077 |
| 4 1 6 1 | 7 20 1 2 | 88 47 | (+) 31756 | -0.025688 |
| 1 1 7 1 | 25 21 1 2 | 114 48 | (+) 31898 | -0.025006 |
| 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | 0.023883 |
| 5 5 3 5 | 26 26 1 1 | 64 110 | (-) 39040 | -0.024400 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.198716
Printed all double excitations greater than 0.022624
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.8841 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6544 %
Double Excitation Contribution (+/-): 0.3653 % / 0.9803 %
||T1||/||T2|| : 8.5625
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 91 | | 0.969655 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 2 9 1 2 | 115 24 | (-) 3404 | 0.029516 |
| 3 3 7 1 | 14 8 1 2 | 142 23 | (-) 3288 | 0.027041 |
| 4 1 6 1 | 8 20 1 2 | 89 47 | (+) 31757 | -0.025902 |
| 1 1 7 1 | 26 21 1 2 | 115 48 | (+) 31899 | -0.023694 |
| 8 5 2 5 | 2 28 1 1 | 32 112 | (-) 39240 | 0.025739 |
| 1 5 7 5 | 1 27 1 1 | 90 111 | (-) 39182 | -0.024420 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.198650
Printed all double excitations greater than 0.023200
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 50936
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 0.7301012582 19.8670658502
2 0.7325504963 19.9337130073
3 1.0489658898 28.5438138507
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.555099280652144
@@ 8 2 -198.552650042619916
@@ 8 3 -198.236234649086327
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.8671 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1815 %
Double Excitation Contribution : 3.8185 %
||T1||/||T2|| : 5.0188
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | 0.690226 |
| 3 6 | 1 1 | 55 | | 0.690226 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 22 2 1 1 | 22 18 | 2453 | 0.044318 |
| 5 3 1 2 | 9 2 2 1 | 37 18 | 2468 | 0.044318 |
| 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | 0.041747 |
| 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | 0.041747 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.196144
Printed all double excitations greater than 0.039082
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.9337 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2668 %
Double Excitation Contribution : 3.7332 %
||T1||/||T2|| : 5.0780
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | 0.690341 |
| 3 6 | 1 1 | 55 | | -0.690341 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 22 2 1 1 | 22 18 | 2453 | -0.044306 |
| 5 3 1 2 | 9 2 2 1 | 37 18 | 2468 | 0.044306 |
| 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | -0.041948 |
| 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | 0.041948 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.196231
Printed all double excitations greater than 0.038643
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.5438 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.6614 %
Double Excitation Contribution : 98.3386 %
||T1||/||T2|| : 0.1300
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 | 32 | | -0.087480 |
| 7 2 | 1 1 | 17 | | 0.087480 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | 0.582736 |
| 1 4 6 2 | 9 1 1 1 | 90 31 | 15582 | 0.262677 |
| 1 4 6 2 | 8 2 1 1 | 89 32 | 15697 | 0.264277 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | -0.582736 |
| 3 1 5 2 | 15 10 1 1 | 81 40 | 30073 | -0.264277 |
| 4 1 6 2 | 1 9 1 1 | 82 39 | 29958 | -0.262677 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.025779
Printed all double excitations greater than 0.198332
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 101788
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 0.7168643399 19.5068709797
2 0.7329517091 19.9446305624
3 1.0524046872 28.6373882876
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.568336198981655
@@ 8 2 -198.552248829840295
@@ 8 3 -198.232795851700189
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.5069 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7627 %
Double Excitation Contribution (+/-): 0.3434 % / 0.8938 %
||T1||/||T2|| : 8.9344
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | 0.697277 |
| 3 6 | 1 1 | 55 | | 0.697277 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 22 2 1 1 | 22 18 | (-) 2453 | 0.022462 |
| 5 3 1 2 | 9 2 2 1 | 37 18 | (-) 2468 | 0.022462 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.198759
Printed all double excitations greater than 0.022246
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.9446 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6966 %
Double Excitation Contribution (+/-): 0.3643 % / 0.9390 %
||T1||/||T2|| : 8.7020
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | 0.698910 |
| 3 6 | 1 1 | 55 | | -0.698910 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 17 1 1 1 | 17 1 | (-) 17 | 0.008817 |
| 5 4 1 1 | 4 1 2 1 | 32 1 | (-) 32 | -0.008817 |
| 1 4 5 1 | 15 1 1 1 | 101 1 | (-) 101 | 0.004940 |
| 2 4 6 1 | 3 1 1 1 | 116 1 | (-) 116 | -0.004940 |
| 5 3 1 2 | 22 2 1 1 | 22 18 | (-) 2453 | -0.022525 |
| 5 3 1 2 | 9 2 2 1 | 37 18 | (-) 2468 | 0.022525 |
| 5 3 1 2 | 3 4 1 1 | 3 20 | (-) 2720 | -0.006631 |
| 6 3 2 2 | 4 2 1 1 | 60 18 | (+) 2491 | -0.004804 |
| 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | -0.021203 |
| 7 3 3 2 | 4 2 1 1 | 75 18 | (+) 2506 | 0.004804 |
| 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | 0.021203 |
| 2 3 6 2 | 6 1 1 1 | 119 17 | (+) 2407 | -0.006552 |
| 2 3 6 2 | 6 1 1 1 | 119 17 | (-) 2407 | -0.007633 |
| 3 3 7 2 | 6 1 1 1 | 134 17 | (+) 2422 | 0.006552 |
| 3 3 7 2 | 6 1 1 1 | 134 17 | (-) 2422 | 0.007633 |
| 3 3 7 2 | 3 3 1 1 | 131 19 | (-) 2705 | 0.006631 |
| 5 2 1 3 | 2 3 1 1 | 2 34 | (-) 4721 | 0.007543 |
| 5 2 1 3 | 17 3 1 1 | 17 34 | (-) 4736 | -0.005331 |
| 2 2 6 3 | 5 11 1 1 | 118 42 | (-) 5981 | 0.005331 |
| 3 2 7 3 | 5 11 1 1 | 133 42 | (-) 5996 | -0.007543 |
| 1 8 5 5 | 5 5 1 1 | 91 51 | (-) 7241 | 0.006361 |
| 1 8 5 5 | 20 5 1 1 | 106 51 | (-) 7256 | -0.006361 |
| 5 7 1 6 | 12 14 1 1 | 12 68 | (-) 9593 | -0.008210 |
| 5 7 1 6 | 27 14 1 1 | 27 68 | (+) 9608 | 0.006496 |
| 5 7 1 6 | 27 14 1 1 | 27 68 | (-) 9608 | 0.006573 |
| 6 7 2 6 | 15 13 1 1 | 71 67 | (-) 9509 | -0.012118 |
| 7 7 3 6 | 15 13 1 1 | 86 67 | (-) 9524 | 0.007318 |
| 1 7 5 6 | 10 14 1 1 | 96 68 | (-) 9677 | 0.008311 |
| 1 7 5 6 | 25 14 1 1 | 111 68 | (+) 9692 | -0.004911 |
| 1 7 5 6 | 25 14 1 1 | 111 68 | (-) 9692 | -0.005654 |
| 2 7 6 6 | 11 13 1 1 | 124 67 | (+) 9562 | 0.012625 |
| 2 7 6 6 | 12 13 1 1 | 125 67 | (+) 9563 | 0.006769 |
| 2 7 6 6 | 13 13 1 1 | 126 67 | (+) 9564 | 0.004649 |
| 5 6 1 7 | 16 7 2 1 | 44 76 | (-) 10769 | -0.007318 |
| 6 6 2 7 | 3 7 1 1 | 59 76 | (-) 10784 | 0.012118 |
| 6 6 2 7 | 13 8 1 1 | 69 77 | (+) 10937 | 0.004911 |
| 6 6 2 7 | 13 8 1 1 | 69 77 | (-) 10937 | 0.005654 |
| 7 6 3 7 | 13 8 1 1 | 84 77 | (-) 10952 | -0.008311 |
| 2 6 6 7 | 15 7 1 1 | 128 76 | (+) 10853 | -0.006496 |
| 2 6 6 7 | 15 7 1 1 | 128 76 | (-) 10853 | -0.006573 |
| 3 6 7 7 | 15 7 1 1 | 143 76 | (+) 10868 | 0.006955 |
| 3 6 7 7 | 15 7 1 1 | 143 76 | (-) 10868 | 0.008210 |
| 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | 0.018446 |
| 6 4 1 2 | 1 2 2 1 | 16 32 | (+) 15624 | 0.018354 |
| 6 4 1 2 | 1 5 2 1 | 16 35 | (+) 15972 | -0.004764 |
| 6 7 1 5 | 2 2 2 1 | 17 67 | (-) 19685 | -0.005708 |
| 5 7 2 5 | 1 2 1 1 | 31 67 | (-) 19699 | -0.004851 |
| 5 7 2 5 | 9 2 1 1 | 39 67 | (+) 19707 | 0.004912 |
| 5 7 2 5 | 11 2 1 1 | 41 67 | (-) 19709 | 0.004851 |
| 1 7 6 5 | 8 2 1 1 | 89 67 | (-) 19757 | 0.006496 |
| 5 8 2 6 | 1 2 1 1 | 31 82 | (-) 21439 | 0.005058 |
| 5 8 2 6 | 11 2 1 1 | 41 82 | (-) 21449 | -0.005058 |
| 1 8 6 6 | 8 2 1 1 | 89 82 | (+) 21497 | 0.005314 |
| 1 8 6 6 | 9 2 1 1 | 90 82 | (+) 21498 | 0.006195 |
| 1 8 6 6 | 9 2 1 1 | 90 82 | (-) 21498 | -0.005579 |
| 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | -0.018446 |
| 7 1 1 2 | 1 10 2 1 | 16 40 | (+) 30008 | -0.018354 |
| 7 1 1 2 | 1 13 2 1 | 16 43 | (+) 30356 | 0.004764 |
| 7 6 1 5 | 2 2 2 1 | 17 67 | (-) 33141 | 0.005707 |
| 8 6 2 5 | 1 2 1 1 | 31 67 | (+) 33155 | -0.004912 |
| 8 6 2 5 | 3 2 1 1 | 33 67 | (-) 33157 | 0.004851 |
| 5 6 3 5 | 20 2 1 1 | 58 67 | (-) 33182 | 0.004851 |
| 3 6 5 5 | 15 2 1 1 | 81 67 | (-) 33205 | -0.006496 |
| 8 5 2 6 | 3 10 1 1 | 33 90 | (-) 35825 | -0.005058 |
| 5 5 3 6 | 20 10 1 1 | 58 90 | (-) 35850 | -0.005058 |
| 4 5 6 6 | 1 10 1 1 | 82 90 | (-) 35874 | 0.005579 |
| 8 5 1 5 | 2 9 2 1 | 10 93 | (-) 46662 | 0.012997 |
| 8 5 1 5 | 4 9 2 1 | 12 93 | (-) 46664 | -0.006891 |
| 7 5 2 5 | 9 8 1 1 | 25 92 | (-) 46593 | -0.006172 |
| 7 5 2 5 | 9 9 1 1 | 25 93 | (-) 46677 | -0.008972 |
| 7 5 2 5 | 11 9 1 1 | 27 93 | (-) 46679 | -0.005799 |
| 6 5 3 5 | 11 12 1 1 | 42 96 | (+) 46946 | -0.007646 |
| 4 5 5 5 | 6 8 1 1 | 52 92 | (+) 46620 | 0.006138 |
| 4 5 5 5 | 6 8 1 1 | 52 92 | (-) 46620 | -0.009849 |
| 4 5 5 5 | 7 8 1 1 | 53 92 | (+) 46621 | 0.006253 |
| 4 5 5 5 | 7 8 1 1 | 53 92 | (-) 46621 | -0.006816 |
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | -0.017694 |
| 4 5 5 5 | 8 9 1 1 | 54 93 | (-) 46706 | -0.007849 |
| 3 5 6 5 | 2 8 1 1 | 56 92 | (-) 46624 | -0.005184 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | (+) 46720 | 0.012625 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | -0.015100 |
| 3 5 6 5 | 15 9 1 1 | 69 93 | (+) 46721 | 0.006769 |
| 3 5 6 5 | 15 9 1 1 | 69 93 | (-) 46721 | -0.005993 |
| 2 5 7 5 | 10 8 1 1 | 79 92 | (-) 46647 | 0.017798 |
| 2 5 7 5 | 11 8 1 1 | 80 92 | (+) 46648 | 0.006955 |
| 2 5 7 5 | 12 8 1 1 | 81 92 | (-) 46649 | -0.008225 |
| 2 5 7 5 | 1 9 1 1 | 70 93 | (+) 46722 | 0.004649 |
| 8 6 1 6 | 2 6 1 1 | 2 118 | (-) 48754 | 0.005184 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | 0.017694 |
| 8 6 1 6 | 7 7 2 1 | 15 119 | (-) 48851 | 0.007849 |
| 7 6 2 6 | 9 6 1 1 | 25 118 | (-) 48777 | -0.012997 |
| 7 6 2 6 | 11 6 1 1 | 27 118 | (-) 48779 | 0.006891 |
| 6 6 3 6 | 9 6 1 1 | 40 118 | (-) 48792 | -0.017798 |
| 6 6 3 6 | 11 6 1 1 | 42 118 | (-) 48794 | 0.008225 |
| 3 6 6 6 | 1 5 1 1 | 55 117 | (-) 48723 | 0.006172 |
| 3 6 6 6 | 1 6 1 1 | 55 118 | (-) 48807 | 0.008972 |
| 3 6 6 6 | 3 6 1 1 | 57 118 | (-) 48809 | 0.005799 |
| 3 6 6 6 | 3 9 1 1 | 57 121 | (+) 49061 | 0.007646 |
| 2 6 7 6 | 13 5 1 1 | 82 117 | (+) 48750 | -0.006138 |
| 2 6 7 6 | 13 5 1 1 | 82 117 | (-) 48750 | 0.009849 |
| 2 6 7 6 | 14 5 1 1 | 83 117 | (+) 48751 | -0.006253 |
| 2 6 7 6 | 14 5 1 1 | 83 117 | (-) 48751 | 0.006816 |
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | 0.015100 |
| 2 6 7 6 | 15 6 1 1 | 84 118 | (-) 48836 | 0.005993 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.198692
Printed all double excitations greater than 0.004567
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.6374 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.3326 %
Double Excitation Contribution (+/-): 0.4350 % / 91.2324 %
||T1||/||T2|| : 0.3015
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 | 32 | | -0.199463 |
| 7 2 | 1 1 | 17 | | -0.199464 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | 0.561808 |
| 1 4 6 2 | 9 1 1 1 | 90 31 | (-) 15582 | 0.251309 |
| 1 4 6 2 | 8 2 1 1 | 89 32 | (-) 15697 | 0.254143 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | 0.561808 |
| 3 1 5 2 | 15 10 1 1 | 81 40 | (-) 30073 | 0.254143 |
| 4 1 6 2 | 1 9 1 1 | 82 39 | (-) 29958 | 0.251309 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.057732
Printed all double excitations greater than 0.191486
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 142
Number of t2 amplitudes : 54733
Total number of amplitudes in ccsd : 54875
Iter. 1: Coupled cluster RSTAR energy : -199.2852005388927239
Iter. 1: Coupled cluster CC3 energy : -199.3016155048985922
Iter. 2: Coupled cluster CC3 energy : -199.3010202504290760
Iter. 3: Coupled cluster CC3 energy : -199.3014089585600743
Iter. 4: Coupled cluster CC3 energy : -199.3014468666062271
Iter. 5: Coupled cluster CC3 energy : -199.3014329398902760
Iter. 6: Coupled cluster CC3 energy : -199.3014341626384294
Iter. 7: Coupled cluster CC3 energy : -199.3014342232569902
Iter. 8: Coupled cluster CC3 energy : -199.3014338999493873
Iter. 9: Coupled cluster CC3 energy : -199.3014339380370075
Iter. 10: Coupled cluster CC3 energy : -199.3014339267015487
Iter. 11: Coupled cluster CC3 energy : -199.3014339307267164
CC3 energy converged to within 0.10D-07 is -199.301433930727
Final 2-norm of the CC vector function: 1.20334344D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.7363054449
Total RSTAR energy: -199.2852005389
Total CC3 energy: -199.3014339307
+--------------------------------------------+
! 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: 54875
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= 0.926021
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7425823141 20.2066926578
2 0.7635206983 20.7764550744
3 0.8751668704 23.8145019586
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.558851616577613
@@ 1 2 -198.537913232399546
@@ 1 3 -198.426267060315098
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.2067 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.5959 %
Double Excitation Contribution : 98.4041 %
||T1||/||T2|| : 0.1273
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 113 | | 0.087177 |
| 7 7 | 1 1 | 128 | | -0.087177 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | 0.491971 |
| 5 5 6 6 | 2 1 1 1 | 82 81 | 13555 | 0.448520 |
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.491971 |
| 5 5 7 7 | 2 1 1 1 | 90 89 | 21033 | -0.448520 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9495
Printed all single excitations greater than 0.025265
Printed all double excitations greater than 0.198398
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.7765 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.1352 %
Double Excitation Contribution : 96.8648 %
||T1||/||T2|| : 0.1799
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 85 | | 0.120747 |
| 5 5 | 2 1 | 86 | | 0.049628 |
| 6 6 | 1 1 | 113 | | -0.078996 |
| 7 7 | 1 1 | 128 | | -0.078996 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.480576 |
| 5 5 6 6 | 2 1 1 1 | 82 81 | 13555 | -0.438761 |
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.480576 |
| 5 5 7 7 | 2 1 1 1 | 90 89 | 21033 | -0.438761 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9362
Printed all single excitations greater than 0.035413
Printed all double excitations greater than 0.196840
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.8145 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1140 %
Double Excitation Contribution : 4.8860 %
||T1||/||T2|| : 4.4121
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 113 | | -0.671324 |
| 7 7 | 1 1 | 128 | | 0.671324 |
+-----------------------------------------------------------------------------+
| 6 2 6 2 | 1 1 1 1 | 113 55 | 6383 | -0.049252 |
| 7 3 7 3 | 1 1 1 1 | 128 70 | 8198 | 0.049252 |
| 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | 0.046540 |
| 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | -0.046540 |
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | 0.047343 |
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.047343 |
| 6 5 2 1 | 1 1 1 2 | 57 29 | 28920 | -0.044707 |
| 6 5 2 1 | 1 2 1 2 | 57 30 | 28921 | -0.047096 |
| 7 5 3 1 | 1 1 1 2 | 72 29 | 29880 | 0.044707 |
| 7 5 3 1 | 1 2 1 2 | 72 30 | 29881 | 0.047096 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.195053
Printed all double excitations greater than 0.044208
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= 0.875167
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.744257 20.252255
2 0.765041 20.817817
3 0.875133 23.813585
Converged root to diff. 0.000034 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -198.426300755750759
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.2523 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.6415 %
Double Excitation Contribution : 98.3585 %
||T1||/||T2|| : 0.1292
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 113 | | 0.088465 |
| 7 7 | 1 1 | 128 | | -0.088465 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | 0.491307 |
| 5 5 6 6 | 2 1 1 1 | 82 81 | 13555 | 0.448675 |
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.491307 |
| 5 5 7 7 | 2 1 1 1 | 90 89 | 21033 | -0.448675 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9492
Printed all single excitations greater than 0.025624
Printed all double excitations greater than 0.198352
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.8178 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.1775 %
Double Excitation Contribution : 96.8225 %
||T1||/||T2|| : 0.1812
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 85 | | 0.121099 |
| 5 5 | 2 1 | 86 | | 0.049794 |
| 6 6 | 1 1 | 113 | | -0.079916 |
| 7 7 | 1 1 | 128 | | -0.079916 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.480004 |
| 5 5 6 6 | 2 1 1 1 | 82 81 | 13555 | -0.438898 |
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.480004 |
| 5 5 7 7 | 2 1 1 1 | 90 89 | 21033 | -0.438898 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9359
Printed all single excitations greater than 0.035651
Printed all double excitations greater than 0.196797
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.8136 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1147 %
Double Excitation Contribution : 4.8853 %
||T1||/||T2|| : 4.4125
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 113 | | -0.671326 |
| 7 7 | 1 1 | 128 | | 0.671326 |
+-----------------------------------------------------------------------------+
| 6 2 6 2 | 1 1 1 1 | 113 55 | 6383 | -0.049129 |
| 7 3 7 3 | 1 1 1 1 | 128 70 | 8198 | 0.049129 |
| 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | 0.046393 |
| 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | -0.046393 |
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | 0.047744 |
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.047744 |
| 6 5 2 1 | 1 1 1 2 | 57 29 | 28920 | -0.044624 |
| 6 5 2 1 | 1 2 1 2 | 57 30 | 28921 | -0.047034 |
| 7 5 3 1 | 1 1 1 2 | 72 29 | 29880 | 0.044624 |
| 7 5 3 1 | 1 2 1 2 | 72 30 | 29881 | 0.047034 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.195054
Printed all double excitations greater than 0.044205
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= 0.765041
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.747746 20.347199
2 0.768209 20.904041
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= 0.768209
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.747649 20.344560
2 0.768129 20.901846
Converged root to diff. 0.000081 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -198.533305197159422
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.3446 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.7423 %
Double Excitation Contribution : 98.2577 %
||T1||/||T2|| : 0.1332
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 113 | | 0.091242 |
| 7 7 | 1 1 | 128 | | -0.091242 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | 0.489956 |
| 5 5 6 6 | 2 1 1 1 | 82 81 | 13555 | 0.448958 |
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.489956 |
| 5 5 7 7 | 2 1 1 1 | 90 89 | 21033 | -0.448958 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9486
Printed all single excitations greater than 0.026399
Printed all double excitations greater than 0.198250
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.9018 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.2710 %
Double Excitation Contribution : 96.7290 %
||T1||/||T2|| : 0.1839
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 85 | | 0.121892 |
| 5 5 | 2 1 | 86 | | 0.050136 |
| 6 6 | 1 1 | 113 | | -0.081900 |
| 7 7 | 1 1 | 128 | | -0.081900 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.478843 |
| 5 5 6 6 | 2 1 1 1 | 82 81 | 13555 | -0.439136 |
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.478843 |
| 5 5 7 7 | 2 1 1 1 | 90 89 | 21033 | -0.439136 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9354
Printed all single excitations greater than 0.036172
Printed all double excitations greater than 0.196702
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.747649
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.748277 20.361639
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.748277
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.748259 20.361162
Converged root to diff. 0.000018 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -198.553174962498105
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.3612 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.7583 %
Double Excitation Contribution : 98.2417 %
||T1||/||T2|| : 0.1338
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 113 | | 0.091676 |
| 7 7 | 1 1 | 128 | | -0.091676 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | 0.489732 |
| 5 5 6 6 | 2 1 1 1 | 82 81 | 13555 | 0.449000 |
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.489732 |
| 5 5 7 7 | 2 1 1 1 | 90 89 | 21033 | -0.449000 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9485
Printed all single excitations greater than 0.026520
Printed all double excitations greater than 0.198234
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 109608
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= 0.923821
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8268921097 22.5008788973
2 0.8577647416 23.3409659441
3 0.9227291891 25.1087384860
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.474541821024360
@@ 1 2 -198.443669189174443
@@ 1 3 -198.378704741639439
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.5009 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8242 %
Double Excitation Contribution (+/-): 0.5216 % / 0.6542 %
||T1||/||T2|| : 9.1678
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.222220 |
| 2 2 | 1 1 | 55 | | -0.254564 |
| 3 3 | 1 1 | 70 | | -0.254564 |
| 6 6 | 1 1 | 113 | | 0.624216 |
| 7 7 | 1 1 | 128 | | 0.624216 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | -0.029406 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.198821
Printed all double excitations greater than 0.021687
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.3410 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5726 %
Double Excitation Contribution (+/-): 0.3801 % / 1.0473 %
||T1||/||T2|| : 8.3101
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 55 | | -0.204189 |
| 3 3 | 1 1 | 70 | | 0.204189 |
| 6 6 | 1 1 | 113 | | 0.668898 |
| 7 7 | 1 1 | 128 | | -0.668898 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 128 113 | (-) 8241 | -0.037262 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.198567
Printed all double excitations greater than 0.023895
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.1087 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5136 %
Double Excitation Contribution (+/-): 0.4093 % / 1.0771 %
||T1||/||T2|| : 8.1411
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.946424 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 85 28 | (+) 3598 | -0.027567 |
| 6 1 6 1 | 1 1 1 2 | 113 28 | (-) 6356 | -0.026997 |
| 7 1 7 1 | 1 1 1 2 | 128 28 | (-) 8156 | -0.026997 |
| 1 5 5 1 | 1 1 1 2 | 87 29 | (-) 31065 | -0.025965 |
| 1 5 5 1 | 1 2 1 2 | 87 30 | (-) 31066 | -0.029402 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9484
Printed all single excitations greater than 0.198508
Printed all double excitations greater than 0.024383
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= 0.922729
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.826889 22.500790
2 0.857761 23.340865
3 0.922727 25.108667
Converged root to diff. 0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -198.378707373137331
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.5008 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8242 %
Double Excitation Contribution (+/-): 0.5216 % / 0.6542 %
||T1||/||T2|| : 9.1678
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.222216 |
| 2 2 | 1 1 | 55 | | -0.254564 |
| 3 3 | 1 1 | 70 | | -0.254564 |
| 6 6 | 1 1 | 113 | | 0.624217 |
| 7 7 | 1 1 | 128 | | 0.624217 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | -0.029406 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.198821
Printed all double excitations greater than 0.021687
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.3409 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5726 %
Double Excitation Contribution (+/-): 0.3801 % / 1.0473 %
||T1||/||T2|| : 8.3101
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 55 | | -0.204189 |
| 3 3 | 1 1 | 70 | | 0.204189 |
| 6 6 | 1 1 | 113 | | 0.668898 |
| 7 7 | 1 1 | 128 | | -0.668898 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 128 113 | (-) 8241 | -0.037262 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.198567
Printed all double excitations greater than 0.023895
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.1087 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5136 %
Double Excitation Contribution (+/-): 0.4093 % / 1.0771 %
||T1||/||T2|| : 8.1411
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.946424 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 85 28 | (+) 3598 | -0.027567 |
| 6 1 6 1 | 1 1 1 2 | 113 28 | (-) 6356 | -0.026997 |
| 7 1 7 1 | 1 1 1 2 | 128 28 | (-) 8156 | -0.026997 |
| 1 5 5 1 | 1 1 1 2 | 87 29 | (-) 31065 | -0.025965 |
| 1 5 5 1 | 1 2 1 2 | 87 30 | (-) 31066 | -0.029402 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9484
Printed all single excitations greater than 0.198508
Printed all double excitations greater than 0.024383
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= 0.857761
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.826798 22.498304
2 0.857679 23.338645
Converged root to diff. 0.000082 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -198.443754495314209
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.4983 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8289 %
Double Excitation Contribution (+/-): 0.5188 % / 0.6523 %
||T1||/||T2|| : 9.1862
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.222190 |
| 2 2 | 1 1 | 55 | | -0.254516 |
| 3 3 | 1 1 | 70 | | -0.254516 |
| 6 6 | 1 1 | 113 | | 0.624263 |
| 7 7 | 1 1 | 128 | | 0.624263 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | -0.029271 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.198825
Printed all double excitations greater than 0.021644
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.3386 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5787 %
Double Excitation Contribution (+/-): 0.3785 % / 1.0428 %
||T1||/||T2|| : 8.3283
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 55 | | -0.204121 |
| 3 3 | 1 1 | 70 | | 0.204121 |
| 6 6 | 1 1 | 113 | | 0.668943 |
| 7 7 | 1 1 | 128 | | -0.668943 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 128 113 | (-) 8241 | -0.037100 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.198574
Printed all double excitations greater than 0.023843
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.826798
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.826758 22.497238
Converged root to diff. 0.000039 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -198.474675629717751
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.4972 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8308 %
Double Excitation Contribution (+/-): 0.5178 % / 0.6514 %
||T1||/||T2|| : 9.1940
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.222175 |
| 2 2 | 1 1 | 55 | | -0.254489 |
| 3 3 | 1 1 | 70 | | -0.254489 |
| 6 6 | 1 1 | 113 | | 0.624287 |
| 7 7 | 1 1 | 128 | | 0.624287 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | -0.029222 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.198827
Printed all double excitations greater than 0.021626
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 52664
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= 0.898545
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3619489072 9.8491307772
2 0.7209520962 19.6181044866
3 0.8950041208 24.3543010012
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.939485023563066
@@ 2 2 -198.580481834528001
@@ 2 3 -198.406429809904523
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8491 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7308 %
Double Excitation Contribution : 4.2692 %
||T1||/||T2|| : 4.7354
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 81 | | 0.886944 |
| 5 6 | 2 1 | 82 | | 0.403418 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.078380 |
| 6 5 1 1 | 13 10 2 2 | 28 38 | 30536 | 0.072049 |
| 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | 0.044242 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.195684
Printed all double excitations greater than 0.041324
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.6181 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1386 %
Double Excitation Contribution : 5.8614 %
||T1||/||T2|| : 4.0076
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 81 | | -0.389049 |
| 5 6 | 2 1 | 82 | | 0.874267 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | 0.060379 |
| 1 5 2 5 | 17 15 1 1 | 47 99 | 11415 | -0.048678 |
| 4 5 3 5 | 5 15 1 1 | 62 99 | 11430 | -0.048721 |
| 6 5 5 5 | 12 15 1 1 | 77 99 | 11445 | 0.048708 |
| 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | 0.073958 |
| 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | 0.052908 |
| 5 5 2 1 | 25 11 1 2 | 55 39 | 30679 | 0.071248 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.194050
Printed all double excitations greater than 0.048421
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.3543 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2852 %
Double Excitation Contribution : 8.7148 %
||T1||/||T2|| : 3.2365
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.940179 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 11 2 2 | 23 38 | 4315 | 0.061333 |
| 6 1 1 5 | 12 15 1 1 | 12 101 | 37828 | 0.142314 |
| 6 1 1 5 | 13 15 1 1 | 13 101 | 37829 | 0.122755 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9607
Printed all single excitations greater than 0.191087
Printed all double excitations greater than 0.059042
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= 0.895004
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.361951 9.849188
2 0.720946 19.617940
3 0.894997 24.354106
Converged root to diff. 0.000007 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -198.406436992969788
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8492 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7308 %
Double Excitation Contribution : 4.2692 %
||T1||/||T2|| : 4.7354
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 81 | | 0.886948 |
| 5 6 | 2 1 | 82 | | 0.403408 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.078381 |
| 6 5 1 1 | 13 10 2 2 | 28 38 | 30536 | 0.072050 |
| 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | 0.044241 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.195684
Printed all double excitations greater than 0.041324
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.6179 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1385 %
Double Excitation Contribution : 5.8615 %
||T1||/||T2|| : 4.0076
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 81 | | -0.389029 |
| 5 6 | 2 1 | 82 | | 0.874276 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | 0.060379 |
| 1 5 2 5 | 17 15 1 1 | 47 99 | 11415 | -0.048678 |
| 4 5 3 5 | 5 15 1 1 | 62 99 | 11430 | -0.048721 |
| 6 5 5 5 | 12 15 1 1 | 77 99 | 11445 | 0.048707 |
| 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | 0.073958 |
| 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | 0.052909 |
| 5 5 2 1 | 25 11 1 2 | 55 39 | 30679 | 0.071249 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.194050
Printed all double excitations greater than 0.048421
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.3541 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2852 %
Double Excitation Contribution : 8.7148 %
||T1||/||T2|| : 3.2365
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.940181 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 11 2 2 | 23 38 | 4315 | 0.061333 |
| 6 1 1 5 | 12 15 1 1 | 12 101 | 37828 | 0.142314 |
| 6 1 1 5 | 13 15 1 1 | 13 101 | 37829 | 0.122755 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9607
Printed all single excitations greater than 0.191087
Printed all double excitations greater than 0.059042
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= 0.720946
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.362114 9.853624
2 0.720866 19.615764
Converged root to diff. 0.000080 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -198.580567850191727
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8536 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7570 %
Double Excitation Contribution : 4.2430 %
||T1||/||T2|| : 4.7506
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 81 | | 0.887267 |
| 5 6 | 2 1 | 82 | | 0.403037 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.078020 |
| 6 5 1 1 | 13 10 2 2 | 28 38 | 30536 | 0.071787 |
| 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | 0.044062 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.195711
Printed all double excitations greater than 0.041197
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.6158 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2297 %
Double Excitation Contribution : 5.7703 %
||T1||/||T2|| : 4.0410
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 81 | | -0.388492 |
| 5 6 | 2 1 | 82 | | 0.875050 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | 0.059328 |
| 6 5 5 5 | 12 15 1 1 | 77 99 | 11445 | 0.048341 |
| 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | 0.072875 |
| 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | 0.052638 |
| 5 5 2 1 | 25 11 1 2 | 55 39 | 30679 | 0.071006 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.194144
Printed all double excitations greater than 0.048043
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.362114
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.362434 9.862317
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.362434
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.362433 9.862313
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -198.939000603106479
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8623 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8042 %
Double Excitation Contribution : 4.1958 %
||T1||/||T2|| : 4.7784
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 81 | | 0.887822 |
| 5 6 | 2 1 | 82 | | 0.402412 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.077352 |
| 6 5 1 1 | 13 10 2 2 | 28 38 | 30536 | 0.071302 |
| 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | 0.043721 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.195759
Printed all double excitations greater than 0.040967
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 105212
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= 0.876766
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3044600669 8.2847798562
2 0.7049399069 19.1823906511
3 0.8739155608 23.7804520933
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.996973863855828
@@ 2 2 -198.596494023843064
@@ 2 3 -198.427518369877703
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2848 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7501 %
Double Excitation Contribution (+/-): 0.2593 % / 0.9905 %
||T1||/||T2|| : 8.8887
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 81 | | 0.884116 |
| 5 6 | 2 1 | 82 | | 0.443046 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.032599 |
| 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | -0.033504 |
| 4 5 7 1 | 4 10 1 2 | 112 38 | (-) 30620 | -0.026161 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.198746
Printed all double excitations greater than 0.022359
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.1824 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0941 %
Double Excitation Contribution (+/-): 0.5192 % / 1.3867 %
||T1||/||T2|| : 7.1742
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 81 | | -0.426452 |
| 5 6 | 2 1 | 82 | | 0.864848 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | -0.031281 |
| 1 5 2 5 | 17 15 1 1 | 47 99 | (-) 11415 | 0.027814 |
| 5 5 2 1 | 24 11 1 2 | 54 39 | (+) 30678 | 0.036745 |
| 5 5 2 1 | 24 11 1 2 | 54 39 | (-) 30678 | -0.031595 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.198085
Printed all double excitations greater than 0.027611
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.7805 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9993 %
Double Excitation Contribution (+/-): 0.8523 % / 2.1484 %
||T1||/||T2|| : 5.6856
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.943792 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 5 15 2 1 | 20 99 | (+) 11388 | -0.049472 |
| 1 5 2 5 | 16 16 1 1 | 46 100 | (+) 11530 | -0.044560 |
| 6 1 1 5 | 12 15 1 1 | 12 101 | (-) 37828 | -0.072399 |
| 6 1 1 5 | 13 15 1 1 | 13 101 | (-) 37829 | -0.062821 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9510
Printed all single excitations greater than 0.196976
Printed all double excitations greater than 0.034645
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= 0.873916
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.304459 8.284755
2 0.704928 19.182074
3 0.873900 23.780042
Converged root to diff. 0.000015 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -198.427533458352428
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2848 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7501 %
Double Excitation Contribution (+/-): 0.2593 % / 0.9905 %
||T1||/||T2|| : 8.8887
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 81 | | 0.884121 |
| 5 6 | 2 1 | 82 | | 0.443036 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.032599 |
| 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | -0.033505 |
| 4 5 7 1 | 4 10 1 2 | 112 38 | (-) 30620 | -0.026161 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.198746
Printed all double excitations greater than 0.022359
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.1821 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0941 %
Double Excitation Contribution (+/-): 0.5192 % / 1.3867 %
||T1||/||T2|| : 7.1742
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 81 | | -0.426438 |
| 5 6 | 2 1 | 82 | | 0.864860 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | -0.031281 |
| 1 5 2 5 | 17 15 1 1 | 47 99 | (-) 11415 | 0.027814 |
| 5 5 2 1 | 24 11 1 2 | 54 39 | (+) 30678 | 0.036745 |
| 5 5 2 1 | 24 11 1 2 | 54 39 | (-) 30678 | -0.031596 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.198085
Printed all double excitations greater than 0.027611
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.7800 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9993 %
Double Excitation Contribution (+/-): 0.8523 % / 2.1484 %
||T1||/||T2|| : 5.6856
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.943796 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 5 15 2 1 | 20 99 | (+) 11388 | -0.049472 |
| 1 5 2 5 | 16 16 1 1 | 46 100 | (+) 11530 | -0.044560 |
| 6 1 1 5 | 12 15 1 1 | 12 101 | (-) 37828 | -0.072399 |
| 6 1 1 5 | 13 15 1 1 | 13 101 | (-) 37829 | -0.062820 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9510
Printed all single excitations greater than 0.196976
Printed all double excitations greater than 0.034645
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= 0.704928
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.304612 8.288916
2 0.704823 19.179219
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= 0.704823
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.304612 8.288916
2 0.704823 19.179208
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -198.596610979150626
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2889 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7580 %
Double Excitation Contribution (+/-): 0.2579 % / 0.9841 %
||T1||/||T2|| : 8.9171
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 81 | | 0.884354 |
| 5 6 | 2 1 | 82 | | 0.442667 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.032438 |
| 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | -0.033386 |
| 4 5 7 1 | 4 10 1 2 | 112 38 | (-) 30620 | -0.026005 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.198754
Printed all double excitations greater than 0.022289
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.1792 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1238 %
Double Excitation Contribution (+/-): 0.5106 % / 1.3655 %
||T1||/||T2|| : 7.2319
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 81 | | -0.425853 |
| 5 6 | 2 1 | 82 | | 0.865366 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | -0.030764 |
| 1 5 2 5 | 17 15 1 1 | 47 99 | (-) 11415 | 0.027466 |
| 5 5 2 1 | 24 11 1 2 | 54 39 | (+) 30678 | 0.036505 |
| 5 5 2 1 | 24 11 1 2 | 54 39 | (-) 30678 | -0.031424 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.198115
Printed all double excitations greater than 0.027395
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.304612
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.304959 8.298349
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.304959
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.304959 8.298350
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -198.996475162193548
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2984 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7744 %
Double Excitation Contribution (+/-): 0.2551 % / 0.9705 %
||T1||/||T2|| : 8.9774
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 81 | | 0.884817 |
| 5 6 | 2 1 | 82 | | 0.441941 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.032082 |
| 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | -0.033132 |
| 4 5 7 1 | 4 10 1 2 | 112 38 | (-) 30620 | -0.025670 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.198771
Printed all double excitations greater than 0.022141
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 52664
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= 0.898545
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3619489072 9.8491307772
2 0.7209520962 19.6181044866
3 0.8950041208 24.3543010012
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.939485023563094
@@ 3 2 -198.580481834528001
@@ 3 3 -198.406429809904523
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8491 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7308 %
Double Excitation Contribution : 4.2692 %
||T1||/||T2|| : 4.7354
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 89 | | 0.886944 |
| 5 7 | 2 1 | 90 | | 0.403418 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.078380 |
| 7 5 1 1 | 12 20 1 2 | 12 48 | 31680 | 0.072049 |
| 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | 0.044242 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.195684
Printed all double excitations greater than 0.041324
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.6181 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1386 %
Double Excitation Contribution : 5.8614 %
||T1||/||T2|| : 4.0076
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 89 | | -0.389049 |
| 5 7 | 2 1 | 90 | | 0.874267 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 8 25 2 1 | 23 109 | 12551 | -0.048721 |
| 4 5 2 5 | 8 25 1 1 | 38 109 | 12566 | -0.048678 |
| 1 5 3 5 | 15 25 1 1 | 53 109 | 12581 | 0.048708 |
| 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | 0.060379 |
| 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | 0.073958 |
| 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | 0.052908 |
| 5 5 3 1 | 1 21 1 2 | 39 49 | 31823 | 0.071248 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.194050
Printed all double excitations greater than 0.048421
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.3543 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2852 %
Double Excitation Contribution : 8.7148 %
||T1||/||T2|| : 3.2365
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | 0.940179 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 14 21 1 2 | 14 48 | 5466 | 0.061333 |
| 1 1 7 5 | 23 24 1 1 | 112 110 | 38972 | 0.142314 |
| 1 1 7 5 | 24 24 1 1 | 113 110 | 38973 | 0.122755 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9607
Printed all single excitations greater than 0.191087
Printed all double excitations greater than 0.059042
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= 0.895004
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.361951 9.849188
2 0.720946 19.617940
3 0.894997 24.354106
Converged root to diff. 0.000007 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -198.406436992969759
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8492 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7308 %
Double Excitation Contribution : 4.2692 %
||T1||/||T2|| : 4.7354
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 89 | | 0.886948 |
| 5 7 | 2 1 | 90 | | 0.403408 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.078381 |
| 7 5 1 1 | 12 20 1 2 | 12 48 | 31680 | 0.072050 |
| 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | 0.044241 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.195684
Printed all double excitations greater than 0.041324
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.6179 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1385 %
Double Excitation Contribution : 5.8615 %
||T1||/||T2|| : 4.0076
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 89 | | -0.389029 |
| 5 7 | 2 1 | 90 | | 0.874276 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 8 25 2 1 | 23 109 | 12551 | -0.048721 |
| 4 5 2 5 | 8 25 1 1 | 38 109 | 12566 | -0.048678 |
| 1 5 3 5 | 15 25 1 1 | 53 109 | 12581 | 0.048707 |
| 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | 0.060379 |
| 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | 0.073958 |
| 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | 0.052909 |
| 5 5 3 1 | 1 21 1 2 | 39 49 | 31823 | 0.071249 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.194050
Printed all double excitations greater than 0.048421
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.3541 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2852 %
Double Excitation Contribution : 8.7148 %
||T1||/||T2|| : 3.2365
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | 0.940181 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 14 21 1 2 | 14 48 | 5466 | 0.061333 |
| 1 1 7 5 | 23 24 1 1 | 112 110 | 38972 | 0.142314 |
| 1 1 7 5 | 24 24 1 1 | 113 110 | 38973 | 0.122755 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9607
Printed all single excitations greater than 0.191087
Printed all double excitations greater than 0.059042
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= 0.720946
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.362114 9.853624
2 0.720866 19.615764
Converged root to diff. 0.000080 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -198.580567850191727
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8536 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7570 %
Double Excitation Contribution : 4.2430 %
||T1||/||T2|| : 4.7506
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 89 | | 0.887267 |
| 5 7 | 2 1 | 90 | | 0.403037 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.078020 |
| 7 5 1 1 | 12 20 1 2 | 12 48 | 31680 | 0.071787 |
| 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | 0.044062 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.195711
Printed all double excitations greater than 0.041197
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.6158 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2297 %
Double Excitation Contribution : 5.7703 %
||T1||/||T2|| : 4.0410
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 89 | | -0.388492 |
| 5 7 | 2 1 | 90 | | 0.875050 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 15 25 1 1 | 53 109 | 12581 | 0.048341 |
| 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | 0.059328 |
| 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | 0.072875 |
| 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | 0.052638 |
| 5 5 3 1 | 1 21 1 2 | 39 49 | 31823 | 0.071006 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.194144
Printed all double excitations greater than 0.048043
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.362114
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.362434 9.862317
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.362434
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.362433 9.862313
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -198.939000603106479
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8623 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8042 %
Double Excitation Contribution : 4.1958 %
||T1||/||T2|| : 4.7784
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 89 | | 0.887822 |
| 5 7 | 2 1 | 90 | | 0.402412 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.077352 |
| 7 5 1 1 | 12 20 1 2 | 12 48 | 31680 | 0.071302 |
| 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | 0.043721 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.195759
Printed all double excitations greater than 0.040967
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 105212
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= 0.876766
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3044600669 8.2847798562
2 0.7049399069 19.1823906511
3 0.8739155608 23.7804520933
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.996973863855857
@@ 3 2 -198.596494023843064
@@ 3 3 -198.427518369877703
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2848 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7501 %
Double Excitation Contribution (+/-): 0.2593 % / 0.9905 %
||T1||/||T2|| : 8.8887
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 89 | | 0.884116 |
| 5 7 | 2 1 | 90 | | 0.443046 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.032599 |
| 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | -0.033504 |
| 1 5 7 1 | 22 20 1 2 | 111 48 | (-) 31779 | -0.026161 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.198746
Printed all double excitations greater than 0.022359
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.1824 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0941 %
Double Excitation Contribution (+/-): 0.5192 % / 1.3867 %
||T1||/||T2|| : 7.1742
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 89 | | -0.426452 |
| 5 7 | 2 1 | 90 | | 0.864848 |
+-----------------------------------------------------------------------------+
| 4 5 2 5 | 8 25 1 1 | 38 109 | (-) 12566 | 0.027814 |
| 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | -0.031281 |
| 8 5 2 1 | 8 21 1 2 | 38 49 | (+) 31822 | 0.036745 |
| 8 5 2 1 | 8 21 1 2 | 38 49 | (-) 31822 | -0.031595 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.198085
Printed all double excitations greater than 0.027611
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.7805 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9993 %
Double Excitation Contribution (+/-): 0.8523 % / 2.1484 %
||T1||/||T2|| : 5.6856
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | 0.943792 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 7 26 2 1 | 22 110 | (+) 12666 | -0.044560 |
| 5 5 7 5 | 24 24 1 1 | 112 108 | (+) 12524 | -0.049472 |
| 1 1 7 5 | 23 24 1 1 | 112 110 | (-) 38972 | -0.072399 |
| 1 1 7 5 | 24 24 1 1 | 113 110 | (-) 38973 | -0.062821 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9510
Printed all single excitations greater than 0.196976
Printed all double excitations greater than 0.034645
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= 0.873916
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.304459 8.284755
2 0.704928 19.182074
3 0.873900 23.780042
Converged root to diff. 0.000015 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -198.427533458352428
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2848 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7501 %
Double Excitation Contribution (+/-): 0.2593 % / 0.9905 %
||T1||/||T2|| : 8.8887
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 89 | | 0.884121 |
| 5 7 | 2 1 | 90 | | 0.443036 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.032599 |
| 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | -0.033505 |
| 1 5 7 1 | 22 20 1 2 | 111 48 | (-) 31779 | -0.026161 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.198746
Printed all double excitations greater than 0.022359
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.1821 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0941 %
Double Excitation Contribution (+/-): 0.5192 % / 1.3867 %
||T1||/||T2|| : 7.1742
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 89 | | -0.426438 |
| 5 7 | 2 1 | 90 | | 0.864860 |
+-----------------------------------------------------------------------------+
| 4 5 2 5 | 8 25 1 1 | 38 109 | (-) 12566 | 0.027814 |
| 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | -0.031281 |
| 8 5 2 1 | 8 21 1 2 | 38 49 | (+) 31822 | 0.036745 |
| 8 5 2 1 | 8 21 1 2 | 38 49 | (-) 31822 | -0.031596 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.198085
Printed all double excitations greater than 0.027611
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.7800 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9993 %
Double Excitation Contribution (+/-): 0.8523 % / 2.1484 %
||T1||/||T2|| : 5.6856
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | 0.943796 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 7 26 2 1 | 22 110 | (+) 12666 | -0.044560 |
| 5 5 7 5 | 24 24 1 1 | 112 108 | (+) 12524 | -0.049472 |
| 1 1 7 5 | 23 24 1 1 | 112 110 | (-) 38972 | -0.072399 |
| 1 1 7 5 | 24 24 1 1 | 113 110 | (-) 38973 | -0.062820 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9510
Printed all single excitations greater than 0.196976
Printed all double excitations greater than 0.034645
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= 0.704928
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.304612 8.288916
2 0.704823 19.179219
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= 0.704823
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.304612 8.288916
2 0.704823 19.179208
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -198.596610979150626
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2889 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7580 %
Double Excitation Contribution (+/-): 0.2579 % / 0.9841 %
||T1||/||T2|| : 8.9171
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 89 | | 0.884354 |
| 5 7 | 2 1 | 90 | | 0.442667 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.032438 |
| 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | -0.033386 |
| 1 5 7 1 | 22 20 1 2 | 111 48 | (-) 31779 | -0.026005 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.198754
Printed all double excitations greater than 0.022289
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.1792 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1238 %
Double Excitation Contribution (+/-): 0.5106 % / 1.3655 %
||T1||/||T2|| : 7.2319
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 89 | | -0.425853 |
| 5 7 | 2 1 | 90 | | 0.865366 |
+-----------------------------------------------------------------------------+
| 4 5 2 5 | 8 25 1 1 | 38 109 | (-) 12566 | 0.027466 |
| 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | -0.030764 |
| 8 5 2 1 | 8 21 1 2 | 38 49 | (+) 31822 | 0.036505 |
| 8 5 2 1 | 8 21 1 2 | 38 49 | (-) 31822 | -0.031424 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.198115
Printed all double excitations greater than 0.027395
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.304612
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.304959 8.298349
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.304959
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.304959 8.298350
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -198.996475162193576
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2984 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7744 %
Double Excitation Contribution (+/-): 0.2551 % / 0.9705 %
||T1||/||T2|| : 8.9774
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 89 | | 0.884817 |
| 5 7 | 2 1 | 90 | | 0.441941 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.032082 |
| 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | -0.033132 |
| 1 5 7 1 | 22 20 1 2 | 111 48 | (-) 31779 | -0.025670 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.198771
Printed all double excitations greater than 0.022141
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 50936
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.926023
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7425827029 20.2067032372
2 0.8746233155 23.7997110771
3 0.8751672462 23.8145121845
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.558851227792161
@@ 4 2 -198.426810615224809
@@ 4 3 -198.426266684520499
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.2067 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0451 %
Double Excitation Contribution : 98.9549 %
||T1||/||T2|| : 0.1028
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 70 | | -0.070548 |
| 7 6 | 1 1 | 55 | | -0.070548 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.796252 |
| 8 5 6 6 | 2 9 1 1 | 82 89 | 10290 | -0.362965 |
| 8 5 6 6 | 1 10 1 1 | 81 90 | 10405 | -0.362965 |
| 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | 0.207819 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.020446
Printed all double excitations greater than 0.198952
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.7997 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4421 %
Double Excitation Contribution : 4.5579 %
||T1||/||T2|| : 4.5760
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 70 | | -0.671817 |
| 7 6 | 1 1 | 55 | | 0.671817 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | -0.042972 |
| 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | -0.042972 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | 0.042972 |
| 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | 0.042972 |
| 8 5 1 1 | 2 26 2 2 | 10 54 | 43302 | -0.044546 |
| 8 5 1 1 | 3 26 2 2 | 11 54 | 43303 | -0.046790 |
| 4 5 5 1 | 3 28 1 1 | 49 28 | 41157 | 0.044546 |
| 4 5 5 1 | 4 28 1 1 | 50 28 | 41158 | 0.046790 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9583
Printed all single excitations greater than 0.195389
Printed all double excitations greater than 0.042699
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.8145 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1436 %
Double Excitation Contribution : 5.8564 %
||T1||/||T2|| : 4.0094
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 70 | | 0.667890 |
| 7 6 | 1 1 | 55 | | 0.667890 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.094201 |
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | -0.048465 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | -0.048465 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9517
Printed all single excitations greater than 0.194055
Printed all double excitations greater than 0.048400
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.875167
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.744258 20.252281
2 0.874562 23.798039
3 0.875135 23.813623
Converged root to diff. 0.000033 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -198.426299351880260
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.2523 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0756 %
Double Excitation Contribution : 98.9244 %
||T1||/||T2|| : 0.1043
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 70 | | -0.071613 |
| 7 6 | 1 1 | 55 | | -0.071613 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.795438 |
| 8 5 6 6 | 2 9 1 1 | 82 89 | 10290 | -0.363207 |
| 8 5 6 6 | 1 10 1 1 | 81 90 | 10405 | -0.363207 |
| 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | 0.208730 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.020742
Printed all double excitations greater than 0.198921
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.7980 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4574 %
Double Excitation Contribution : 4.5426 %
||T1||/||T2|| : 4.5841
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 70 | | -0.671887 |
| 7 6 | 1 1 | 55 | | 0.671887 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | -0.042842 |
| 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | -0.042842 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | 0.042842 |
| 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | 0.042842 |
| 8 5 1 1 | 2 26 2 2 | 10 54 | 43302 | -0.044472 |
| 8 5 1 1 | 3 26 2 2 | 11 54 | 43303 | -0.046733 |
| 4 5 5 1 | 3 28 1 1 | 49 28 | 41157 | 0.044472 |
| 4 5 5 1 | 4 28 1 1 | 50 28 | 41158 | 0.046733 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9584
Printed all single excitations greater than 0.195405
Printed all double excitations greater than 0.042627
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.8136 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1385 %
Double Excitation Contribution : 5.8615 %
||T1||/||T2|| : 4.0076
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 70 | | 0.667875 |
| 7 6 | 1 1 | 55 | | 0.667875 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.095012 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9493
Printed all single excitations greater than 0.194050
Printed all double excitations greater than 0.048421
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= 0.874562
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.744277 20.252816
2 0.874561 23.798007
Converged root to diff. 0.000001 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -198.426873227298046
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.2528 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0756 %
Double Excitation Contribution : 98.9244 %
||T1||/||T2|| : 0.1043
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 70 | | -0.071613 |
| 7 6 | 1 1 | 55 | | -0.071613 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.795438 |
| 8 5 6 6 | 2 9 1 1 | 82 89 | 10290 | -0.363207 |
| 8 5 6 6 | 1 10 1 1 | 81 90 | 10405 | -0.363207 |
| 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | 0.208730 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.020742
Printed all double excitations greater than 0.198921
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.7980 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4574 %
Double Excitation Contribution : 4.5426 %
||T1||/||T2|| : 4.5841
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 70 | | -0.671887 |
| 7 6 | 1 1 | 55 | | 0.671887 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | -0.042842 |
| 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | -0.042842 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | 0.042842 |
| 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | 0.042842 |
| 8 5 1 1 | 2 26 2 2 | 10 54 | 43302 | -0.044472 |
| 8 5 1 1 | 3 26 2 2 | 11 54 | 43303 | -0.046733 |
| 4 5 5 1 | 3 28 1 1 | 49 28 | 41157 | 0.044472 |
| 4 5 5 1 | 4 28 1 1 | 50 28 | 41158 | 0.046733 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9584
Printed all single excitations greater than 0.195405
Printed all double excitations greater than 0.042627
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.744277
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.748380 20.364467
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.748380
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.748255 20.361059
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.748255
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.748259 20.361163
Converged root to diff. -0.000004 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -198.553174920749314
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.3612 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.1559 %
Double Excitation Contribution : 98.8441 %
||T1||/||T2|| : 0.1081
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 70 | | -0.074335 |
| 7 6 | 1 1 | 55 | | -0.074335 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.793481 |
| 8 5 6 6 | 2 9 1 1 | 82 89 | 10290 | -0.363756 |
| 8 5 6 6 | 1 10 1 1 | 81 90 | 10405 | -0.363756 |
| 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | 0.210846 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.021503
Printed all double excitations greater than 0.198841
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 101788
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= 0.903164
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7099663935 19.3191683107
2 0.8577381621 23.3402426803
3 0.8756535710 23.8277457546
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.591467537188890
@@ 4 2 -198.443695768631102
@@ 4 3 -198.425780359752594
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.3192 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.6954 %
Double Excitation Contribution (+/-): 0.3939 % / 96.9106 %
||T1||/||T2|| : 0.1664
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 70 | | 0.112356 |
| 7 6 | 1 1 | 55 | | -0.112356 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | -0.803339 |
| 8 5 6 6 | 2 9 1 1 | 82 89 | (-) 10290 | -0.360996 |
| 8 5 6 6 | 1 10 1 1 | 81 90 | (-) 10405 | -0.360996 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.032836
Printed all double excitations greater than 0.197286
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.3402 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5746 %
Double Excitation Contribution (+/-): 0.3796 % / 1.0458 %
||T1||/||T2|| : 8.3160
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | -0.204176 |
| 3 2 | 1 1 | 17 | | -0.204176 |
| 6 7 | 1 1 | 70 | | 0.668909 |
| 7 6 | 1 1 | 55 | | 0.668909 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 1 2 | 66 17 | (-) 1922 | 0.005746 |
| 8 2 6 1 | 1 1 1 2 | 81 16 | (-) 1821 | 0.005168 |
| 7 1 5 2 | 1 1 1 1 | 66 31 | (-) 3546 | 0.005218 |
| 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 4474 | 0.004916 |
| 7 1 5 2 | 1 11 1 1 | 66 41 | (-) 4706 | -0.004833 |
| 3 6 1 5 | 2 1 2 1 | 17 66 | (-) 7557 | -0.005746 |
| 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 7571 | 0.004916 |
| 4 6 2 5 | 3 1 1 1 | 33 66 | (-) 7573 | -0.004833 |
| 1 6 3 5 | 20 1 1 1 | 58 66 | (-) 7598 | -0.005218 |
| 8 6 6 5 | 1 1 1 1 | 81 66 | (-) 7621 | 0.006051 |
| 5 6 7 5 | 21 1 1 1 | 109 66 | (-) 7649 | -0.005385 |
| 3 5 1 6 | 1 9 2 1 | 16 89 | (-) 10224 | -0.005168 |
| 7 5 5 6 | 1 1 1 1 | 66 81 | (-) 9346 | 0.005385 |
| 7 5 5 6 | 1 9 1 1 | 66 89 | (-) 10274 | -0.006051 |
| 3 1 2 1 | 6 4 1 2 | 22 31 | (+) 15998 | -0.006101 |
| 2 2 3 2 | 6 2 1 1 | 37 56 | (+) 18113 | -0.006101 |
| 4 5 1 5 | 2 9 2 1 | 10 93 | (+) 21194 | 0.013086 |
| 4 5 1 5 | 2 9 2 1 | 10 93 | (-) 21194 | -0.016527 |
| 4 5 1 5 | 4 9 2 1 | 12 93 | (+) 21196 | -0.006964 |
| 4 5 1 5 | 4 9 2 1 | 12 93 | (-) 21196 | 0.007083 |
| 3 5 2 5 | 9 8 1 1 | 25 92 | (-) 21125 | 0.006402 |
| 3 5 2 5 | 9 9 1 1 | 25 93 | (+) 21209 | -0.005833 |
| 3 5 2 5 | 9 9 1 1 | 25 93 | (-) 21209 | 0.012317 |
| 3 5 2 5 | 11 9 1 1 | 27 93 | (-) 21211 | 0.006206 |
| 8 5 5 5 | 6 8 1 1 | 52 92 | (+) 21152 | -0.008416 |
| 8 5 5 5 | 6 8 1 1 | 52 92 | (-) 21152 | 0.012316 |
| 8 5 5 5 | 7 8 1 1 | 53 92 | (+) 21153 | -0.007623 |
| 8 5 5 5 | 7 8 1 1 | 53 92 | (-) 21153 | 0.009619 |
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | 0.020006 |
| 8 5 5 5 | 8 9 1 1 | 54 93 | (-) 21238 | 0.008688 |
| 7 5 6 5 | 2 8 1 1 | 56 92 | (+) 21156 | -0.005019 |
| 7 5 6 5 | 2 8 1 1 | 56 92 | (-) 21156 | 0.006615 |
| 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | 0.017204 |
| 7 5 6 5 | 15 9 1 1 | 69 93 | (+) 21253 | -0.007211 |
| 7 5 6 5 | 15 9 1 1 | 69 93 | (-) 21253 | 0.007398 |
| 6 5 7 5 | 10 8 1 1 | 79 92 | (+) 21179 | 0.005979 |
| 6 5 7 5 | 10 8 1 1 | 79 92 | (-) 21179 | -0.018649 |
| 6 5 7 5 | 11 8 1 1 | 80 92 | (+) 21180 | -0.007661 |
| 6 5 7 5 | 12 8 1 1 | 81 92 | (-) 21181 | 0.008393 |
| 4 6 1 6 | 2 6 1 1 | 2 118 | (+) 23286 | -0.005019 |
| 4 6 1 6 | 2 6 1 1 | 2 118 | (-) 23286 | 0.006615 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | 0.020006 |
| 4 6 1 6 | 7 7 2 1 | 15 119 | (-) 23383 | 0.008688 |
| 3 6 2 6 | 9 6 1 1 | 25 118 | (+) 23309 | 0.013086 |
| 3 6 2 6 | 9 6 1 1 | 25 118 | (-) 23309 | -0.016527 |
| 3 6 2 6 | 11 6 1 1 | 27 118 | (+) 23311 | -0.006964 |
| 3 6 2 6 | 11 6 1 1 | 27 118 | (-) 23311 | 0.007083 |
| 2 6 3 6 | 9 6 1 1 | 40 118 | (+) 23324 | 0.005979 |
| 2 6 3 6 | 9 6 1 1 | 40 118 | (-) 23324 | -0.018649 |
| 2 6 3 6 | 10 6 1 1 | 41 118 | (+) 23325 | -0.007661 |
| 2 6 3 6 | 11 6 1 1 | 42 118 | (-) 23326 | 0.008393 |
| 7 6 6 6 | 1 5 1 1 | 55 117 | (-) 23255 | 0.006402 |
| 7 6 6 6 | 1 6 1 1 | 55 118 | (+) 23339 | -0.005833 |
| 7 6 6 6 | 1 6 1 1 | 55 118 | (-) 23339 | 0.012317 |
| 7 6 6 6 | 3 6 1 1 | 57 118 | (-) 23341 | 0.006206 |
| 7 6 6 6 | 3 8 1 1 | 57 120 | (+) 23509 | 0.007211 |
| 6 6 7 6 | 13 5 1 1 | 82 117 | (+) 23282 | -0.008416 |
| 6 6 7 6 | 13 5 1 1 | 82 117 | (-) 23282 | 0.012316 |
| 6 6 7 6 | 14 5 1 1 | 83 117 | (+) 23283 | -0.007623 |
| 6 6 7 6 | 14 5 1 1 | 83 117 | (-) 23283 | 0.009619 |
| 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | 0.017204 |
| 6 6 7 6 | 15 6 1 1 | 84 118 | (-) 23368 | 0.007398 |
| 8 5 1 1 | 2 26 2 2 | 10 54 | (+) 43302 | 0.018584 |
| 8 5 1 1 | 2 26 2 2 | 10 54 | (-) 43302 | -0.021310 |
| 8 5 1 1 | 3 26 2 2 | 11 54 | (+) 43303 | 0.018471 |
| 8 5 1 1 | 3 26 2 2 | 11 54 | (-) 43303 | -0.022863 |
| 8 5 1 1 | 6 26 2 2 | 14 54 | (-) 43306 | 0.006584 |
| 8 5 1 1 | 3 27 2 2 | 11 55 | (-) 43387 | -0.008984 |
| 8 5 1 1 | 4 27 2 2 | 12 55 | (-) 43388 | -0.006232 |
| 8 5 1 1 | 5 27 2 2 | 13 55 | (-) 43389 | 0.005845 |
| 7 5 2 1 | 5 28 1 1 | 21 28 | (-) 41129 | 0.008348 |
| 7 5 2 1 | 7 1 1 2 | 23 29 | (-) 41215 | 0.006397 |
| 7 5 2 1 | 10 27 1 2 | 26 55 | (-) 43402 | -0.012326 |
| 7 5 2 1 | 11 27 1 2 | 27 55 | (-) 43403 | -0.007975 |
| 7 5 2 1 | 12 27 1 2 | 28 55 | (-) 43404 | 0.007925 |
| 4 5 5 1 | 3 28 1 1 | 49 28 | (+) 41157 | 0.018584 |
| 4 5 5 1 | 3 28 1 1 | 49 28 | (-) 41157 | -0.021310 |
| 4 5 5 1 | 4 28 1 1 | 50 28 | (+) 41158 | 0.018471 |
| 4 5 5 1 | 4 28 1 1 | 50 28 | (-) 41158 | -0.022863 |
| 4 5 5 1 | 7 28 1 1 | 53 28 | (-) 41161 | 0.006584 |
| 4 5 5 1 | 4 1 1 2 | 50 29 | (-) 41242 | -0.012326 |
| 4 5 5 1 | 5 1 1 2 | 51 29 | (-) 41243 | -0.007975 |
| 4 5 5 1 | 6 1 1 2 | 52 29 | (-) 41244 | 0.007925 |
| 4 5 5 1 | 7 26 1 2 | 53 54 | (-) 43345 | 0.006900 |
| 3 5 6 1 | 11 1 1 2 | 65 29 | (-) 41257 | -0.008984 |
| 3 5 6 1 | 12 1 1 2 | 66 29 | (-) 41258 | -0.006232 |
| 3 5 6 1 | 13 1 1 2 | 67 29 | (-) 41259 | 0.005845 |
| 3 5 6 1 | 12 25 1 2 | 66 53 | (-) 43274 | 0.008348 |
| 3 5 6 1 | 14 26 1 2 | 68 54 | (-) 43360 | 0.006397 |
| 2 5 7 1 | 8 28 1 1 | 77 28 | (-) 41185 | 0.006900 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.198569
Printed all double excitations greater than 0.004776
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.8277 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2009 %
Double Excitation Contribution (+/-): 0.4283 % / 1.3709 %
||T1||/||T2|| : 7.3880
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 70 | | -0.680518 |
| 7 6 | 1 1 | 55 | | 0.680518 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | -0.041488 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.198193
Printed all double excitations greater than 0.026826
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= 0.875654
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.710963 19.346280
2 0.857705 23.339339
3 0.875634 23.827203
Converged root to diff. 0.000020 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -198.425800296108775
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.3463 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.7342 %
Double Excitation Contribution (+/-): 0.3935 % / 96.8723 %
||T1||/||T2|| : 0.1677
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 70 | | 0.113206 |
| 7 6 | 1 1 | 55 | | -0.113206 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | -0.802797 |
| 8 5 6 6 | 2 9 1 1 | 82 89 | (-) 10290 | -0.361116 |
| 8 5 6 6 | 1 10 1 1 | 81 90 | (-) 10405 | -0.361116 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.033071
Printed all double excitations greater than 0.197247
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.3393 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5770 %
Double Excitation Contribution (+/-): 0.3789 % / 1.0441 %
||T1||/||T2|| : 8.3231
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | -0.204142 |
| 3 2 | 1 1 | 17 | | -0.204142 |
| 6 7 | 1 1 | 70 | | 0.668930 |
| 7 6 | 1 1 | 55 | | 0.668930 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 1 2 | 66 17 | (-) 1922 | 0.005743 |
| 8 2 6 1 | 1 1 1 2 | 81 16 | (-) 1821 | 0.005162 |
| 7 1 5 2 | 1 1 1 1 | 66 31 | (-) 3546 | 0.005214 |
| 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 4474 | 0.004909 |
| 7 1 5 2 | 1 11 1 1 | 66 41 | (-) 4706 | -0.004829 |
| 3 6 1 5 | 2 1 2 1 | 17 66 | (-) 7557 | -0.005743 |
| 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 7571 | 0.004909 |
| 4 6 2 5 | 3 1 1 1 | 33 66 | (-) 7573 | -0.004829 |
| 1 6 3 5 | 20 1 1 1 | 58 66 | (-) 7598 | -0.005214 |
| 8 6 6 5 | 1 1 1 1 | 81 66 | (-) 7621 | 0.006047 |
| 5 6 7 5 | 21 1 1 1 | 109 66 | (-) 7649 | -0.005382 |
| 3 5 1 6 | 1 9 2 1 | 16 89 | (-) 10224 | -0.005162 |
| 7 5 5 6 | 1 1 1 1 | 66 81 | (-) 9346 | 0.005382 |
| 7 5 5 6 | 1 9 1 1 | 66 89 | (-) 10274 | -0.006047 |
| 3 1 2 1 | 6 4 1 2 | 22 31 | (+) 15998 | -0.006095 |
| 2 2 3 2 | 6 2 1 1 | 37 56 | (+) 18113 | -0.006095 |
| 4 5 1 5 | 2 9 2 1 | 10 93 | (+) 21194 | 0.013062 |
| 4 5 1 5 | 2 9 2 1 | 10 93 | (-) 21194 | -0.016502 |
| 4 5 1 5 | 4 9 2 1 | 12 93 | (+) 21196 | -0.006960 |
| 4 5 1 5 | 4 9 2 1 | 12 93 | (-) 21196 | 0.007082 |
| 3 5 2 5 | 9 8 1 1 | 25 92 | (-) 21125 | 0.006397 |
| 3 5 2 5 | 9 9 1 1 | 25 93 | (+) 21209 | -0.005830 |
| 3 5 2 5 | 9 9 1 1 | 25 93 | (-) 21209 | 0.012311 |
| 3 5 2 5 | 11 9 1 1 | 27 93 | (-) 21211 | 0.006203 |
| 8 5 5 5 | 6 8 1 1 | 52 92 | (+) 21152 | -0.008402 |
| 8 5 5 5 | 6 8 1 1 | 52 92 | (-) 21152 | 0.012300 |
| 8 5 5 5 | 7 8 1 1 | 53 92 | (+) 21153 | -0.007614 |
| 8 5 5 5 | 7 8 1 1 | 53 92 | (-) 21153 | 0.009608 |
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | 0.019976 |
| 8 5 5 5 | 8 9 1 1 | 54 93 | (-) 21238 | 0.008685 |
| 7 5 6 5 | 2 8 1 1 | 56 92 | (+) 21156 | -0.005017 |
| 7 5 6 5 | 2 8 1 1 | 56 92 | (-) 21156 | 0.006612 |
| 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | 0.017176 |
| 7 5 6 5 | 15 9 1 1 | 69 93 | (+) 21253 | -0.007207 |
| 7 5 6 5 | 15 9 1 1 | 69 93 | (-) 21253 | 0.007396 |
| 6 5 7 5 | 10 8 1 1 | 79 92 | (+) 21179 | 0.005970 |
| 6 5 7 5 | 10 8 1 1 | 79 92 | (-) 21179 | -0.018624 |
| 6 5 7 5 | 11 8 1 1 | 80 92 | (+) 21180 | -0.007656 |
| 6 5 7 5 | 12 8 1 1 | 81 92 | (-) 21181 | 0.008392 |
| 4 6 1 6 | 2 6 1 1 | 2 118 | (+) 23286 | -0.005017 |
| 4 6 1 6 | 2 6 1 1 | 2 118 | (-) 23286 | 0.006612 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | 0.019976 |
| 4 6 1 6 | 7 7 2 1 | 15 119 | (-) 23383 | 0.008685 |
| 3 6 2 6 | 9 6 1 1 | 25 118 | (+) 23309 | 0.013062 |
| 3 6 2 6 | 9 6 1 1 | 25 118 | (-) 23309 | -0.016502 |
| 3 6 2 6 | 11 6 1 1 | 27 118 | (+) 23311 | -0.006960 |
| 3 6 2 6 | 11 6 1 1 | 27 118 | (-) 23311 | 0.007082 |
| 2 6 3 6 | 9 6 1 1 | 40 118 | (+) 23324 | 0.005970 |
| 2 6 3 6 | 9 6 1 1 | 40 118 | (-) 23324 | -0.018624 |
| 2 6 3 6 | 10 6 1 1 | 41 118 | (+) 23325 | -0.007656 |
| 2 6 3 6 | 11 6 1 1 | 42 118 | (-) 23326 | 0.008392 |
| 7 6 6 6 | 1 5 1 1 | 55 117 | (-) 23255 | 0.006397 |
| 7 6 6 6 | 1 6 1 1 | 55 118 | (+) 23339 | -0.005830 |
| 7 6 6 6 | 1 6 1 1 | 55 118 | (-) 23339 | 0.012311 |
| 7 6 6 6 | 3 6 1 1 | 57 118 | (-) 23341 | 0.006203 |
| 7 6 6 6 | 3 8 1 1 | 57 120 | (+) 23509 | 0.007207 |
| 6 6 7 6 | 13 5 1 1 | 82 117 | (+) 23282 | -0.008402 |
| 6 6 7 6 | 13 5 1 1 | 82 117 | (-) 23282 | 0.012300 |
| 6 6 7 6 | 14 5 1 1 | 83 117 | (+) 23283 | -0.007614 |
| 6 6 7 6 | 14 5 1 1 | 83 117 | (-) 23283 | 0.009608 |
| 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | 0.017176 |
| 6 6 7 6 | 15 6 1 1 | 84 118 | (-) 23368 | 0.007396 |
| 8 5 1 1 | 2 26 2 2 | 10 54 | (+) 43302 | 0.018567 |
| 8 5 1 1 | 2 26 2 2 | 10 54 | (-) 43302 | -0.021294 |
| 8 5 1 1 | 3 26 2 2 | 11 54 | (+) 43303 | 0.018457 |
| 8 5 1 1 | 3 26 2 2 | 11 54 | (-) 43303 | -0.022849 |
| 8 5 1 1 | 6 26 2 2 | 14 54 | (-) 43306 | 0.006584 |
| 8 5 1 1 | 3 27 2 2 | 11 55 | (-) 43387 | -0.008969 |
| 8 5 1 1 | 4 27 2 2 | 12 55 | (-) 43388 | -0.006227 |
| 8 5 1 1 | 5 27 2 2 | 13 55 | (-) 43389 | 0.005844 |
| 7 5 2 1 | 5 28 1 1 | 21 28 | (-) 41129 | 0.008342 |
| 7 5 2 1 | 7 1 1 2 | 23 29 | (-) 41215 | 0.006390 |
| 7 5 2 1 | 10 27 1 2 | 26 55 | (-) 43402 | -0.012308 |
| 7 5 2 1 | 11 27 1 2 | 27 55 | (-) 43403 | -0.007968 |
| 7 5 2 1 | 12 27 1 2 | 28 55 | (-) 43404 | 0.007923 |
| 4 5 5 1 | 3 28 1 1 | 49 28 | (+) 41157 | 0.018567 |
| 4 5 5 1 | 3 28 1 1 | 49 28 | (-) 41157 | -0.021294 |
| 4 5 5 1 | 4 28 1 1 | 50 28 | (+) 41158 | 0.018457 |
| 4 5 5 1 | 4 28 1 1 | 50 28 | (-) 41158 | -0.022849 |
| 4 5 5 1 | 7 28 1 1 | 53 28 | (-) 41161 | 0.006584 |
| 4 5 5 1 | 4 1 1 2 | 50 29 | (-) 41242 | -0.012308 |
| 4 5 5 1 | 5 1 1 2 | 51 29 | (-) 41243 | -0.007968 |
| 4 5 5 1 | 6 1 1 2 | 52 29 | (-) 41244 | 0.007923 |
| 4 5 5 1 | 7 26 1 2 | 53 54 | (-) 43345 | 0.006891 |
| 3 5 6 1 | 11 1 1 2 | 65 29 | (-) 41257 | -0.008969 |
| 3 5 6 1 | 12 1 1 2 | 66 29 | (-) 41258 | -0.006227 |
| 3 5 6 1 | 13 1 1 2 | 67 29 | (-) 41259 | 0.005844 |
| 3 5 6 1 | 12 25 1 2 | 66 53 | (-) 43274 | 0.008342 |
| 3 5 6 1 | 14 26 1 2 | 68 54 | (-) 43360 | 0.006390 |
| 2 5 7 1 | 8 28 1 1 | 77 28 | (-) 41185 | 0.006891 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.198572
Printed all double excitations greater than 0.004772
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.8272 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2021 %
Double Excitation Contribution (+/-): 0.4275 % / 1.3704 %
||T1||/||T2|| : 7.3906
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 70 | | -0.680527 |
| 7 6 | 1 1 | 55 | | 0.680527 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | -0.041641 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.198194
Printed all double excitations greater than 0.026817
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= 0.857705
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.711605 19.363757
2 0.857684 23.338762
Converged root to diff. 0.000021 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -198.443750176876875
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.3638 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.7596 %
Double Excitation Contribution (+/-): 0.3929 % / 96.8475 %
||T1||/||T2|| : 0.1685
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 70 | | 0.113754 |
| 7 6 | 1 1 | 55 | | -0.113754 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | -0.802428 |
| 8 5 6 6 | 2 9 1 1 | 82 89 | (-) 10290 | -0.361214 |
| 8 5 6 6 | 1 10 1 1 | 81 90 | (-) 10405 | -0.361214 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.033224
Printed all double excitations greater than 0.197221
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.3388 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5788 %
Double Excitation Contribution (+/-): 0.3784 % / 1.0428 %
||T1||/||T2|| : 8.3285
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | -0.204124 |
| 3 2 | 1 1 | 17 | | -0.204124 |
| 6 7 | 1 1 | 70 | | 0.668942 |
| 7 6 | 1 1 | 55 | | 0.668942 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 1 2 | 66 17 | (-) 1922 | 0.005742 |
| 8 2 6 1 | 1 1 1 2 | 81 16 | (-) 1821 | 0.005156 |
| 7 1 5 2 | 1 1 1 1 | 66 31 | (-) 3546 | 0.005213 |
| 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 4474 | 0.004905 |
| 7 1 5 2 | 1 11 1 1 | 66 41 | (-) 4706 | -0.004828 |
| 3 6 1 5 | 2 1 2 1 | 17 66 | (-) 7557 | -0.005742 |
| 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 7571 | 0.004905 |
| 4 6 2 5 | 3 1 1 1 | 33 66 | (-) 7573 | -0.004828 |
| 1 6 3 5 | 20 1 1 1 | 58 66 | (-) 7598 | -0.005213 |
| 8 6 6 5 | 1 1 1 1 | 81 66 | (-) 7621 | 0.006044 |
| 5 6 7 5 | 21 1 1 1 | 109 66 | (-) 7649 | -0.005381 |
| 3 5 1 6 | 1 9 2 1 | 16 89 | (-) 10224 | -0.005156 |
| 7 5 5 6 | 1 1 1 1 | 66 81 | (-) 9346 | 0.005381 |
| 7 5 5 6 | 1 9 1 1 | 66 89 | (-) 10274 | -0.006044 |
| 3 1 2 1 | 6 4 1 2 | 22 31 | (+) 15998 | -0.006093 |
| 2 2 3 2 | 6 2 1 1 | 37 56 | (+) 18113 | -0.006093 |
| 4 5 1 5 | 2 9 2 1 | 10 93 | (+) 21194 | 0.013042 |
| 4 5 1 5 | 2 9 2 1 | 10 93 | (-) 21194 | -0.016481 |
| 4 5 1 5 | 4 9 2 1 | 12 93 | (+) 21196 | -0.006959 |
| 4 5 1 5 | 4 9 2 1 | 12 93 | (-) 21196 | 0.007081 |
| 3 5 2 5 | 9 8 1 1 | 25 92 | (-) 21125 | 0.006393 |
| 3 5 2 5 | 9 9 1 1 | 25 93 | (+) 21209 | -0.005827 |
| 3 5 2 5 | 9 9 1 1 | 25 93 | (-) 21209 | 0.012305 |
| 3 5 2 5 | 11 9 1 1 | 27 93 | (-) 21211 | 0.006201 |
| 8 5 5 5 | 6 8 1 1 | 52 92 | (+) 21152 | -0.008390 |
| 8 5 5 5 | 6 8 1 1 | 52 92 | (-) 21152 | 0.012285 |
| 8 5 5 5 | 7 8 1 1 | 53 92 | (+) 21153 | -0.007608 |
| 8 5 5 5 | 7 8 1 1 | 53 92 | (-) 21153 | 0.009601 |
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | 0.019951 |
| 8 5 5 5 | 8 9 1 1 | 54 93 | (-) 21238 | 0.008684 |
| 7 5 6 5 | 2 8 1 1 | 56 92 | (+) 21156 | -0.005016 |
| 7 5 6 5 | 2 8 1 1 | 56 92 | (-) 21156 | 0.006612 |
| 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | 0.017152 |
| 7 5 6 5 | 15 9 1 1 | 69 93 | (+) 21253 | -0.007206 |
| 7 5 6 5 | 15 9 1 1 | 69 93 | (-) 21253 | 0.007395 |
| 6 5 7 5 | 10 8 1 1 | 79 92 | (+) 21179 | 0.005963 |
| 6 5 7 5 | 10 8 1 1 | 79 92 | (-) 21179 | -0.018602 |
| 6 5 7 5 | 11 8 1 1 | 80 92 | (+) 21180 | -0.007655 |
| 6 5 7 5 | 12 8 1 1 | 81 92 | (-) 21181 | 0.008391 |
| 4 6 1 6 | 2 6 1 1 | 2 118 | (+) 23286 | -0.005016 |
| 4 6 1 6 | 2 6 1 1 | 2 118 | (-) 23286 | 0.006612 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | 0.019951 |
| 4 6 1 6 | 7 7 2 1 | 15 119 | (-) 23383 | 0.008684 |
| 3 6 2 6 | 9 6 1 1 | 25 118 | (+) 23309 | 0.013042 |
| 3 6 2 6 | 9 6 1 1 | 25 118 | (-) 23309 | -0.016481 |
| 3 6 2 6 | 11 6 1 1 | 27 118 | (+) 23311 | -0.006959 |
| 3 6 2 6 | 11 6 1 1 | 27 118 | (-) 23311 | 0.007081 |
| 2 6 3 6 | 9 6 1 1 | 40 118 | (+) 23324 | 0.005963 |
| 2 6 3 6 | 9 6 1 1 | 40 118 | (-) 23324 | -0.018602 |
| 2 6 3 6 | 10 6 1 1 | 41 118 | (+) 23325 | -0.007655 |
| 2 6 3 6 | 11 6 1 1 | 42 118 | (-) 23326 | 0.008391 |
| 7 6 6 6 | 1 5 1 1 | 55 117 | (-) 23255 | 0.006393 |
| 7 6 6 6 | 1 6 1 1 | 55 118 | (+) 23339 | -0.005827 |
| 7 6 6 6 | 1 6 1 1 | 55 118 | (-) 23339 | 0.012305 |
| 7 6 6 6 | 3 6 1 1 | 57 118 | (-) 23341 | 0.006201 |
| 7 6 6 6 | 3 8 1 1 | 57 120 | (+) 23509 | 0.007206 |
| 6 6 7 6 | 13 5 1 1 | 82 117 | (+) 23282 | -0.008390 |
| 6 6 7 6 | 13 5 1 1 | 82 117 | (-) 23282 | 0.012285 |
| 6 6 7 6 | 14 5 1 1 | 83 117 | (+) 23283 | -0.007608 |
| 6 6 7 6 | 14 5 1 1 | 83 117 | (-) 23283 | 0.009601 |
| 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | 0.017152 |
| 6 6 7 6 | 15 6 1 1 | 84 118 | (-) 23368 | 0.007395 |
| 8 5 1 1 | 2 26 2 2 | 10 54 | (+) 43302 | 0.018554 |
| 8 5 1 1 | 2 26 2 2 | 10 54 | (-) 43302 | -0.021282 |
| 8 5 1 1 | 3 26 2 2 | 11 54 | (+) 43303 | 0.018448 |
| 8 5 1 1 | 3 26 2 2 | 11 54 | (-) 43303 | -0.022840 |
| 8 5 1 1 | 6 26 2 2 | 14 54 | (-) 43306 | 0.006584 |
| 8 5 1 1 | 3 27 2 2 | 11 55 | (-) 43387 | -0.008957 |
| 8 5 1 1 | 4 27 2 2 | 12 55 | (-) 43388 | -0.006225 |
| 8 5 1 1 | 5 27 2 2 | 13 55 | (-) 43389 | 0.005844 |
| 7 5 2 1 | 5 28 1 1 | 21 28 | (-) 41129 | 0.008340 |
| 7 5 2 1 | 7 1 1 2 | 23 29 | (-) 41215 | 0.006386 |
| 7 5 2 1 | 10 27 1 2 | 26 55 | (-) 43402 | -0.012295 |
| 7 5 2 1 | 11 27 1 2 | 27 55 | (-) 43403 | -0.007966 |
| 7 5 2 1 | 12 27 1 2 | 28 55 | (-) 43404 | 0.007923 |
| 4 5 5 1 | 3 28 1 1 | 49 28 | (+) 41157 | 0.018554 |
| 4 5 5 1 | 3 28 1 1 | 49 28 | (-) 41157 | -0.021282 |
| 4 5 5 1 | 4 28 1 1 | 50 28 | (+) 41158 | 0.018448 |
| 4 5 5 1 | 4 28 1 1 | 50 28 | (-) 41158 | -0.022840 |
| 4 5 5 1 | 7 28 1 1 | 53 28 | (-) 41161 | 0.006584 |
| 4 5 5 1 | 4 1 1 2 | 50 29 | (-) 41242 | -0.012295 |
| 4 5 5 1 | 5 1 1 2 | 51 29 | (-) 41243 | -0.007966 |
| 4 5 5 1 | 6 1 1 2 | 52 29 | (-) 41244 | 0.007923 |
| 4 5 5 1 | 7 26 1 2 | 53 54 | (-) 43345 | 0.006887 |
| 3 5 6 1 | 11 1 1 2 | 65 29 | (-) 41257 | -0.008957 |
| 3 5 6 1 | 12 1 1 2 | 66 29 | (-) 41258 | -0.006225 |
| 3 5 6 1 | 13 1 1 2 | 67 29 | (-) 41259 | 0.005844 |
| 3 5 6 1 | 12 25 1 2 | 66 53 | (-) 43274 | 0.008340 |
| 3 5 6 1 | 14 26 1 2 | 68 54 | (-) 43360 | 0.006386 |
| 2 5 7 1 | 8 28 1 1 | 77 28 | (-) 41185 | 0.006887 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.198574
Printed all double excitations greater than 0.004769
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.711605
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.716621 19.500255
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.716621
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.716456 19.495766
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.716456
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.716462 19.495910
Converged root to diff. -0.000005 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -198.584972387751947
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.4959 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.9645 %
Double Excitation Contribution (+/-): 0.3902 % / 96.6453 %
||T1||/||T2|| : 0.1748
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 70 | | 0.118115 |
| 7 6 | 1 1 | 55 | | -0.118115 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | -0.799745 |
| 8 5 6 6 | 2 9 1 1 | 82 89 | (-) 10290 | -0.361773 |
| 8 5 6 6 | 1 10 1 1 | 81 90 | (-) 10405 | -0.361773 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.034435
Printed all double excitations greater than 0.197013
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54417
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= 0.833758
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7063861045 19.2217436895
2 0.7313915474 19.9021764048
3 0.8295111800 22.5721474258
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.595047826250493
@@ 5 2 -198.570042383307197
@@ 5 3 -198.471922750714384
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.2217 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1621 %
Double Excitation Contribution : 4.8379 %
||T1||/||T2|| : 4.4351
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 114 | | -0.490792 |
| 3 7 | 1 1 | 129 | | -0.490792 |
| 5 1 | 1 2 | 29 | | 0.632979 |
| 5 1 | 2 2 | 30 | | 0.227055 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 26 3 1 2 | 26 30 | 4173 | -0.046442 |
| 5 1 1 1 | 13 3 2 2 | 41 30 | 4188 | -0.046442 |
| 5 1 1 1 | 28 3 2 2 | 56 30 | 4203 | 0.055267 |
| 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.048868 |
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.048368 |
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.048368 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.195102
Printed all double excitations greater than 0.043990
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.9022 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0556 %
Double Excitation Contribution : 4.9444 %
||T1||/||T2|| : 4.3846
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 114 | | -0.686086 |
| 3 7 | 1 1 | 129 | | 0.686086 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 2 1 2 | 27 29 | 4031 | -0.048865 |
| 5 1 1 1 | 14 2 2 2 | 42 29 | 4046 | 0.048865 |
| 5 1 1 1 | 26 3 1 2 | 26 30 | 4173 | -0.050121 |
| 5 1 1 1 | 13 3 2 2 | 41 30 | 4188 | 0.050121 |
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.068789 |
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | 0.045868 |
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | 0.068789 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | -0.045868 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.194993
Printed all double excitations greater than 0.044472
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.5721 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4530 %
Double Excitation Contribution : 5.5470 %
||T1||/||T2|| : 4.1265
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 114 | | 0.451122 |
| 3 7 | 1 1 | 129 | | 0.451122 |
| 5 1 | 1 2 | 29 | | 0.705906 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 2 1 2 | 27 29 | 4031 | 0.051803 |
| 5 1 1 1 | 14 2 2 2 | 42 29 | 4046 | 0.051803 |
| 5 1 1 1 | 28 3 2 2 | 56 30 | 4203 | 0.070914 |
| 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.057452 |
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | 0.047539 |
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | 0.047539 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.194374
Printed all double excitations greater than 0.047104
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= 0.829511
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.706387 19.221758
2 0.731383 19.901942
3 0.829513 22.572186
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 -198.471921341483323
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.2218 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1632 %
Double Excitation Contribution : 4.8368 %
||T1||/||T2|| : 4.4357
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 114 | | -0.490842 |
| 3 7 | 1 1 | 129 | | -0.490842 |
| 5 1 | 1 2 | 29 | | 0.632917 |
| 5 1 | 2 2 | 30 | | 0.227045 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 26 3 1 2 | 26 30 | 4173 | -0.046437 |
| 5 1 1 1 | 13 3 2 2 | 41 30 | 4188 | -0.046437 |
| 5 1 1 1 | 28 3 2 2 | 56 30 | 4203 | 0.055257 |
| 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.048861 |
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.048358 |
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.048358 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.195103
Printed all double excitations greater than 0.043985
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.9019 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0556 %
Double Excitation Contribution : 4.9444 %
||T1||/||T2|| : 4.3846
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 114 | | -0.686086 |
| 3 7 | 1 1 | 129 | | 0.686086 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 2 1 2 | 27 29 | 4031 | -0.048865 |
| 5 1 1 1 | 14 2 2 2 | 42 29 | 4046 | 0.048865 |
| 5 1 1 1 | 26 3 1 2 | 26 30 | 4173 | -0.050121 |
| 5 1 1 1 | 13 3 2 2 | 41 30 | 4188 | 0.050121 |
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.068789 |
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | 0.045868 |
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | 0.068789 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | -0.045868 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.194993
Printed all double excitations greater than 0.044472
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.5722 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4545 %
Double Excitation Contribution : 5.5455 %
||T1||/||T2|| : 4.1271
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 114 | | 0.451114 |
| 3 7 | 1 1 | 129 | | 0.451114 |
| 5 1 | 1 2 | 29 | | 0.705926 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 2 1 2 | 27 29 | 4031 | 0.051792 |
| 5 1 1 1 | 14 2 2 2 | 42 29 | 4046 | 0.051792 |
| 5 1 1 1 | 28 3 2 2 | 56 30 | 4203 | 0.070910 |
| 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.057450 |
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | 0.047525 |
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | 0.047525 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.194375
Printed all double excitations greater than 0.047098
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= 0.731383
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.706385 19.221719
2 0.731278 19.899096
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= 0.731278
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.706385 19.221717
2 0.731278 19.899090
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -198.570155801394321
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.2217 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1892 %
Double Excitation Contribution : 4.8108 %
||T1||/||T2|| : 4.4482
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 114 | | -0.491947 |
| 3 7 | 1 1 | 129 | | -0.491947 |
| 5 1 | 1 2 | 29 | | 0.631575 |
| 5 1 | 2 2 | 30 | | 0.226665 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 26 3 1 2 | 26 30 | 4173 | -0.046340 |
| 5 1 1 1 | 13 3 2 2 | 41 30 | 4188 | -0.046340 |
| 5 1 1 1 | 28 3 2 2 | 56 30 | 4203 | 0.055035 |
| 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.048670 |
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.048173 |
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.048173 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.195130
Printed all double excitations greater than 0.043867
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.8991 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0919 %
Double Excitation Contribution : 4.9081 %
||T1||/||T2|| : 4.4017
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 114 | | -0.686221 |
| 3 7 | 1 1 | 129 | | 0.686221 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 2 1 2 | 27 29 | 4031 | -0.048677 |
| 5 1 1 1 | 14 2 2 2 | 42 29 | 4046 | 0.048677 |
| 5 1 1 1 | 26 3 1 2 | 26 30 | 4173 | -0.049987 |
| 5 1 1 1 | 13 3 2 2 | 41 30 | 4188 | 0.049987 |
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.068411 |
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | 0.045647 |
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | 0.068411 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | -0.045647 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.195030
Printed all double excitations greater than 0.044308
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.706385
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.706387 19.221765
Converged root to diff. -0.000002 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -198.595047051886780
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.2218 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1959 %
Double Excitation Contribution : 4.8041 %
||T1||/||T2|| : 4.4515
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 114 | | -0.492200 |
| 3 7 | 1 1 | 129 | | -0.492200 |
| 5 1 | 1 2 | 29 | | 0.631273 |
| 5 1 | 2 2 | 30 | | 0.226571 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 26 3 1 2 | 26 30 | 4173 | -0.046315 |
| 5 1 1 1 | 13 3 2 2 | 41 30 | 4188 | -0.046315 |
| 5 1 1 1 | 28 3 2 2 | 56 30 | 4203 | 0.054982 |
| 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.048625 |
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.048129 |
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.048129 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.195137
Printed all double excitations greater than 0.043836
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108691
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= 0.716864
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5752771630 15.6540879087
2 0.6964458338 18.9512551647
3 0.7182703460 19.5451303526
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.726156767761495
@@ 5 2 -198.604988096937461
@@ 5 3 -198.583163584690510
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6541 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2057 %
Double Excitation Contribution (+/-): 0.1682 % / 0.6261 %
||T1||/||T2|| : 11.1757
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 29 | | 0.867462 |
| 5 1 | 2 2 | 30 | | 0.474095 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | 0.005903 |
| 5 1 1 1 | 1 1 2 1 | 29 1 | (-) 29 | -0.008418 |
| 5 1 1 1 | 3 1 2 1 | 31 1 | (-) 31 | -0.008871 |
| 5 1 1 1 | 4 1 2 1 | 32 1 | (-) 32 | -0.003883 |
| 5 1 1 1 | 10 1 2 1 | 38 1 | (-) 38 | 0.003769 |
| 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | -0.006155 |
| 5 1 1 1 | 27 2 1 1 | 27 2 | (-) 170 | 0.004864 |
| 5 1 1 1 | 28 2 1 1 | 28 2 | (-) 171 | -0.005137 |
| 5 1 1 1 | 2 2 2 1 | 30 2 | (-) 173 | -0.006350 |
| 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 4007 | -0.004462 |
| 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | -0.010186 |
| 5 1 1 1 | 7 2 1 2 | 7 29 | (-) 4011 | 0.005632 |
| 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 4032 | -0.004869 |
| 5 1 1 1 | 15 2 2 2 | 43 29 | (-) 4047 | -0.004869 |
| 5 1 1 1 | 3 3 1 2 | 3 30 | (-) 4150 | -0.004486 |
| 5 1 1 1 | 4 3 1 2 | 4 30 | (-) 4151 | -0.007703 |
| 5 1 1 1 | 6 3 1 2 | 6 30 | (-) 4153 | 0.005969 |
| 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | 0.009223 |
| 5 1 1 1 | 28 3 1 2 | 28 30 | (-) 4175 | -0.004441 |
| 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | 0.009223 |
| 5 1 1 1 | 15 3 2 2 | 43 30 | (-) 4190 | -0.004441 |
| 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | 0.015895 |
| 5 1 1 1 | 27 4 2 2 | 55 31 | (-) 4345 | -0.007423 |
| 5 1 1 1 | 28 4 2 2 | 56 31 | (-) 4346 | -0.005378 |
| 5 1 1 1 | 23 6 1 2 | 23 33 | (-) 4599 | -0.004262 |
| 5 1 1 1 | 10 6 2 2 | 38 33 | (-) 4614 | -0.004262 |
| 5 1 1 1 | 24 7 2 2 | 52 34 | (-) 4771 | -0.008026 |
| 5 1 1 1 | 25 7 2 2 | 53 34 | (-) 4772 | -0.005822 |
| 5 1 1 1 | 22 9 2 2 | 50 36 | (-) 5055 | 0.004551 |
| 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | -0.006155 |
| 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.012947 |
| 6 1 2 1 | 2 2 1 2 | 58 29 | (+) 4062 | -0.010402 |
| 6 1 2 1 | 5 2 1 2 | 61 29 | (+) 4065 | 0.004240 |
| 6 1 2 1 | 1 3 1 2 | 57 30 | (-) 4204 | 0.009453 |
| 7 1 3 1 | 14 1 1 1 | 85 1 | (-) 85 | -0.008504 |
| 7 1 3 1 | 15 1 1 1 | 86 1 | (-) 86 | -0.008419 |
| 7 1 3 1 | 13 3 1 2 | 84 30 | (+) 4231 | 0.007169 |
| 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | -0.009424 |
| 7 1 3 1 | 14 3 1 2 | 85 30 | (+) 4232 | 0.003619 |
| 7 1 3 1 | 14 3 1 2 | 85 30 | (-) 4232 | -0.006022 |
| 7 1 3 1 | 10 6 1 2 | 81 33 | (+) 4657 | -0.003902 |
| 7 1 3 1 | 10 6 1 2 | 81 33 | (-) 4657 | 0.004490 |
| 7 1 3 1 | 11 6 1 2 | 82 33 | (-) 4658 | 0.003915 |
| 1 1 5 1 | 13 3 1 2 | 99 30 | (+) 4246 | 0.007169 |
| 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | -0.009424 |
| 1 1 5 1 | 14 3 1 2 | 100 30 | (+) 4247 | 0.003619 |
| 1 1 5 1 | 14 3 1 2 | 100 30 | (-) 4247 | -0.006022 |
| 1 1 5 1 | 10 6 1 2 | 96 33 | (+) 4672 | -0.003902 |
| 1 1 5 1 | 10 6 1 2 | 96 33 | (-) 4672 | 0.004490 |
| 1 1 5 1 | 11 6 1 2 | 97 33 | (-) 4673 | 0.003915 |
| 2 1 6 1 | 1 1 1 1 | 114 1 | (-) 114 | -0.003599 |
| 2 1 6 1 | 10 1 1 2 | 123 28 | (+) 3984 | 0.005197 |
| 3 1 7 1 | 1 1 1 1 | 129 1 | (-) 129 | -0.003599 |
| 3 1 7 1 | 15 1 1 2 | 143 28 | (-) 4004 | 0.009277 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 8037 | -0.004484 |
| 5 2 1 2 | 27 5 1 1 | 27 59 | (-) 8321 | -0.003619 |
| 5 3 1 3 | 14 3 1 1 | 14 72 | (-) 10167 | -0.004484 |
| 5 3 1 3 | 12 5 1 1 | 12 74 | (-) 10451 | -0.003619 |
| 3 5 7 5 | 14 2 1 1 | 142 86 | (-) 12297 | -0.008065 |
| 3 5 7 5 | 15 2 1 1 | 143 86 | (-) 12298 | -0.004394 |
| 3 5 7 5 | 11 5 1 1 | 139 89 | (-) 12723 | 0.003596 |
| 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | 0.003919 |
| 6 6 2 6 | 6 2 1 1 | 62 114 | (+) 16221 | -0.003732 |
| 1 6 5 6 | 27 3 1 1 | 113 115 | (-) 16415 | -0.003628 |
| 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | 0.008568 |
| 2 6 6 6 | 3 1 1 1 | 116 113 | (-) 16132 | 0.004645 |
| 2 6 6 6 | 1 2 1 1 | 114 114 | (-) 16273 | 0.012713 |
| 2 6 6 6 | 2 2 1 1 | 115 114 | (-) 16274 | 0.007004 |
| 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | 0.003919 |
| 5 7 1 7 | 19 2 2 1 | 47 129 | (+) 18351 | -0.003732 |
| 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | 0.008568 |
| 1 7 5 7 | 15 1 1 1 | 101 128 | (-) 18262 | 0.004645 |
| 1 7 5 7 | 13 2 1 1 | 99 129 | (-) 18403 | 0.012713 |
| 1 7 5 7 | 14 2 1 1 | 100 129 | (-) 18404 | 0.007004 |
| 1 7 5 7 | 12 3 1 1 | 98 130 | (-) 18545 | -0.003628 |
| 2 2 5 1 | 15 1 1 2 | 81 16 | (-) 22127 | -0.007539 |
| 2 2 5 1 | 15 3 1 2 | 81 18 | (-) 22359 | -0.003675 |
| 1 2 6 1 | 1 1 1 2 | 82 16 | (-) 22128 | -0.006430 |
| 6 1 1 2 | 1 1 2 1 | 16 31 | (-) 23802 | -0.007998 |
| 6 1 1 2 | 3 1 2 1 | 18 31 | (-) 23804 | 0.003638 |
| 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | 0.005367 |
| 6 1 1 2 | 1 2 2 1 | 16 32 | (-) 23918 | -0.005828 |
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.005940 |
| 1 1 6 2 | 1 1 1 1 | 82 31 | (-) 23868 | -0.007110 |
| 2 6 5 5 | 15 2 1 1 | 81 67 | (+) 28043 | -0.005323 |
| 2 6 5 5 | 15 3 1 1 | 81 68 | (+) 28159 | -0.007926 |
| 2 6 5 5 | 15 3 1 1 | 81 68 | (-) 28159 | 0.004480 |
| 1 6 6 5 | 1 3 1 1 | 82 68 | (+) 28160 | -0.004595 |
| 2 5 5 6 | 15 2 1 1 | 81 82 | (-) 29783 | -0.005113 |
| 2 5 5 6 | 15 4 1 1 | 81 84 | (-) 30015 | 0.004082 |
| 2 8 5 7 | 15 1 1 1 | 81 109 | (-) 32915 | 0.004082 |
| 4 3 6 1 | 8 1 1 2 | 89 16 | (-) 35591 | -0.007539 |
| 4 3 6 1 | 8 3 1 2 | 89 18 | (-) 35823 | -0.003675 |
| 1 3 7 1 | 1 1 1 2 | 90 16 | (-) 35592 | -0.006430 |
| 7 1 1 3 | 1 1 2 1 | 16 39 | (-) 38186 | -0.007998 |
| 7 1 1 3 | 3 1 2 1 | 18 39 | (-) 38188 | 0.003638 |
| 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | 0.005367 |
| 7 1 1 3 | 1 2 2 1 | 16 40 | (-) 38302 | -0.005828 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.005940 |
| 1 1 7 3 | 1 1 1 1 | 90 39 | (-) 38260 | -0.007110 |
| 4 7 6 5 | 8 2 1 1 | 89 67 | (+) 41507 | -0.005323 |
| 4 7 6 5 | 8 3 1 1 | 89 68 | (+) 41623 | -0.007926 |
| 4 7 6 5 | 8 3 1 1 | 89 68 | (-) 41623 | 0.004480 |
| 1 7 7 5 | 1 3 1 1 | 90 68 | (+) 41624 | -0.004595 |
| 4 8 6 6 | 8 2 1 1 | 89 82 | (-) 43247 | 0.004082 |
| 4 5 6 7 | 8 2 1 1 | 89 90 | (-) 44175 | -0.005113 |
| 4 5 6 7 | 8 4 1 1 | 89 92 | (-) 44407 | -0.004082 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.199204
Printed all double excitations greater than 0.003565
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.9513 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5339 %
Double Excitation Contribution (+/-): 0.5157 % / 0.9504 %
||T1||/||T2|| : 8.1981
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 114 | | 0.687802 |
| 3 7 | 1 1 | 129 | | 0.687802 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 4031 | 0.025100 |
| 5 1 1 1 | 14 2 2 2 | 42 29 | (-) 4046 | 0.025100 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.198528
Printed all double excitations greater than 0.024216
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.5451 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3514 %
Double Excitation Contribution (+/-): 0.4481 % / 1.2006 %
||T1||/||T2|| : 7.7237
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 114 | | -0.695775 |
| 3 7 | 1 1 | 129 | | 0.695775 |
+-----------------------------------------------------------------------------+
| 1 6 5 6 | 14 1 1 1 | 100 113 | (-) 16116 | 0.026582 |
| 6 7 2 7 | 14 1 1 1 | 70 128 | (-) 18231 | -0.026582 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.198345
Printed all double excitations greater than 0.025680
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= 0.718270
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.575276 15.654065
2 0.696451 18.951383
3 0.718275 19.545266
Converged root to diff. -0.000005 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -198.583158615768696
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6541 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2057 %
Double Excitation Contribution (+/-): 0.1682 % / 0.6261 %
||T1||/||T2|| : 11.1757
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 29 | | 0.867462 |
| 5 1 | 2 2 | 30 | | 0.474095 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | 0.005903 |
| 5 1 1 1 | 1 1 2 1 | 29 1 | (-) 29 | -0.008418 |
| 5 1 1 1 | 3 1 2 1 | 31 1 | (-) 31 | -0.008871 |
| 5 1 1 1 | 4 1 2 1 | 32 1 | (-) 32 | -0.003883 |
| 5 1 1 1 | 10 1 2 1 | 38 1 | (-) 38 | 0.003769 |
| 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | -0.006155 |
| 5 1 1 1 | 27 2 1 1 | 27 2 | (-) 170 | 0.004864 |
| 5 1 1 1 | 28 2 1 1 | 28 2 | (-) 171 | -0.005137 |
| 5 1 1 1 | 2 2 2 1 | 30 2 | (-) 173 | -0.006350 |
| 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 4007 | -0.004462 |
| 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | -0.010186 |
| 5 1 1 1 | 7 2 1 2 | 7 29 | (-) 4011 | 0.005632 |
| 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 4032 | -0.004869 |
| 5 1 1 1 | 15 2 2 2 | 43 29 | (-) 4047 | -0.004869 |
| 5 1 1 1 | 3 3 1 2 | 3 30 | (-) 4150 | -0.004486 |
| 5 1 1 1 | 4 3 1 2 | 4 30 | (-) 4151 | -0.007703 |
| 5 1 1 1 | 6 3 1 2 | 6 30 | (-) 4153 | 0.005969 |
| 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | 0.009223 |
| 5 1 1 1 | 28 3 1 2 | 28 30 | (-) 4175 | -0.004441 |
| 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | 0.009223 |
| 5 1 1 1 | 15 3 2 2 | 43 30 | (-) 4190 | -0.004441 |
| 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | 0.015895 |
| 5 1 1 1 | 27 4 2 2 | 55 31 | (-) 4345 | -0.007423 |
| 5 1 1 1 | 28 4 2 2 | 56 31 | (-) 4346 | -0.005378 |
| 5 1 1 1 | 23 6 1 2 | 23 33 | (-) 4599 | -0.004262 |
| 5 1 1 1 | 10 6 2 2 | 38 33 | (-) 4614 | -0.004262 |
| 5 1 1 1 | 24 7 2 2 | 52 34 | (-) 4771 | -0.008026 |
| 5 1 1 1 | 25 7 2 2 | 53 34 | (-) 4772 | -0.005822 |
| 5 1 1 1 | 22 9 2 2 | 50 36 | (-) 5055 | 0.004551 |
| 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | -0.006155 |
| 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.012947 |
| 6 1 2 1 | 2 2 1 2 | 58 29 | (+) 4062 | -0.010402 |
| 6 1 2 1 | 5 2 1 2 | 61 29 | (+) 4065 | 0.004240 |
| 6 1 2 1 | 1 3 1 2 | 57 30 | (-) 4204 | 0.009453 |
| 7 1 3 1 | 14 1 1 1 | 85 1 | (-) 85 | -0.008504 |
| 7 1 3 1 | 15 1 1 1 | 86 1 | (-) 86 | -0.008419 |
| 7 1 3 1 | 13 3 1 2 | 84 30 | (+) 4231 | 0.007169 |
| 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | -0.009424 |
| 7 1 3 1 | 14 3 1 2 | 85 30 | (+) 4232 | 0.003619 |
| 7 1 3 1 | 14 3 1 2 | 85 30 | (-) 4232 | -0.006022 |
| 7 1 3 1 | 10 6 1 2 | 81 33 | (+) 4657 | -0.003902 |
| 7 1 3 1 | 10 6 1 2 | 81 33 | (-) 4657 | 0.004490 |
| 7 1 3 1 | 11 6 1 2 | 82 33 | (-) 4658 | 0.003915 |
| 1 1 5 1 | 13 3 1 2 | 99 30 | (+) 4246 | 0.007169 |
| 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | -0.009424 |
| 1 1 5 1 | 14 3 1 2 | 100 30 | (+) 4247 | 0.003619 |
| 1 1 5 1 | 14 3 1 2 | 100 30 | (-) 4247 | -0.006022 |
| 1 1 5 1 | 10 6 1 2 | 96 33 | (+) 4672 | -0.003902 |
| 1 1 5 1 | 10 6 1 2 | 96 33 | (-) 4672 | 0.004490 |
| 1 1 5 1 | 11 6 1 2 | 97 33 | (-) 4673 | 0.003915 |
| 2 1 6 1 | 1 1 1 1 | 114 1 | (-) 114 | -0.003599 |
| 2 1 6 1 | 10 1 1 2 | 123 28 | (+) 3984 | 0.005197 |
| 3 1 7 1 | 1 1 1 1 | 129 1 | (-) 129 | -0.003599 |
| 3 1 7 1 | 15 1 1 2 | 143 28 | (-) 4004 | 0.009277 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 8037 | -0.004484 |
| 5 2 1 2 | 27 5 1 1 | 27 59 | (-) 8321 | -0.003619 |
| 5 3 1 3 | 14 3 1 1 | 14 72 | (-) 10167 | -0.004484 |
| 5 3 1 3 | 12 5 1 1 | 12 74 | (-) 10451 | -0.003619 |
| 3 5 7 5 | 14 2 1 1 | 142 86 | (-) 12297 | -0.008065 |
| 3 5 7 5 | 15 2 1 1 | 143 86 | (-) 12298 | -0.004394 |
| 3 5 7 5 | 11 5 1 1 | 139 89 | (-) 12723 | 0.003596 |
| 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | 0.003919 |
| 6 6 2 6 | 6 2 1 1 | 62 114 | (+) 16221 | -0.003732 |
| 1 6 5 6 | 27 3 1 1 | 113 115 | (-) 16415 | -0.003628 |
| 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | 0.008568 |
| 2 6 6 6 | 3 1 1 1 | 116 113 | (-) 16132 | 0.004645 |
| 2 6 6 6 | 1 2 1 1 | 114 114 | (-) 16273 | 0.012713 |
| 2 6 6 6 | 2 2 1 1 | 115 114 | (-) 16274 | 0.007004 |
| 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | 0.003919 |
| 5 7 1 7 | 19 2 2 1 | 47 129 | (+) 18351 | -0.003732 |
| 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | 0.008568 |
| 1 7 5 7 | 15 1 1 1 | 101 128 | (-) 18262 | 0.004645 |
| 1 7 5 7 | 13 2 1 1 | 99 129 | (-) 18403 | 0.012713 |
| 1 7 5 7 | 14 2 1 1 | 100 129 | (-) 18404 | 0.007004 |
| 1 7 5 7 | 12 3 1 1 | 98 130 | (-) 18545 | -0.003628 |
| 2 2 5 1 | 15 1 1 2 | 81 16 | (-) 22127 | -0.007539 |
| 2 2 5 1 | 15 3 1 2 | 81 18 | (-) 22359 | -0.003675 |
| 1 2 6 1 | 1 1 1 2 | 82 16 | (-) 22128 | -0.006430 |
| 6 1 1 2 | 1 1 2 1 | 16 31 | (-) 23802 | -0.007998 |
| 6 1 1 2 | 3 1 2 1 | 18 31 | (-) 23804 | 0.003638 |
| 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | 0.005367 |
| 6 1 1 2 | 1 2 2 1 | 16 32 | (-) 23918 | -0.005828 |
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.005940 |
| 1 1 6 2 | 1 1 1 1 | 82 31 | (-) 23868 | -0.007110 |
| 2 6 5 5 | 15 2 1 1 | 81 67 | (+) 28043 | -0.005323 |
| 2 6 5 5 | 15 3 1 1 | 81 68 | (+) 28159 | -0.007926 |
| 2 6 5 5 | 15 3 1 1 | 81 68 | (-) 28159 | 0.004480 |
| 1 6 6 5 | 1 3 1 1 | 82 68 | (+) 28160 | -0.004595 |
| 2 5 5 6 | 15 2 1 1 | 81 82 | (-) 29783 | -0.005113 |
| 2 5 5 6 | 15 4 1 1 | 81 84 | (-) 30015 | 0.004082 |
| 2 8 5 7 | 15 1 1 1 | 81 109 | (-) 32915 | 0.004082 |
| 4 3 6 1 | 8 1 1 2 | 89 16 | (-) 35591 | -0.007539 |
| 4 3 6 1 | 8 3 1 2 | 89 18 | (-) 35823 | -0.003675 |
| 1 3 7 1 | 1 1 1 2 | 90 16 | (-) 35592 | -0.006430 |
| 7 1 1 3 | 1 1 2 1 | 16 39 | (-) 38186 | -0.007998 |
| 7 1 1 3 | 3 1 2 1 | 18 39 | (-) 38188 | 0.003638 |
| 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | 0.005367 |
| 7 1 1 3 | 1 2 2 1 | 16 40 | (-) 38302 | -0.005828 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.005940 |
| 1 1 7 3 | 1 1 1 1 | 90 39 | (-) 38260 | -0.007110 |
| 4 7 6 5 | 8 2 1 1 | 89 67 | (+) 41507 | -0.005323 |
| 4 7 6 5 | 8 3 1 1 | 89 68 | (+) 41623 | -0.007926 |
| 4 7 6 5 | 8 3 1 1 | 89 68 | (-) 41623 | 0.004480 |
| 1 7 7 5 | 1 3 1 1 | 90 68 | (+) 41624 | -0.004595 |
| 4 8 6 6 | 8 2 1 1 | 89 82 | (-) 43247 | 0.004082 |
| 4 5 6 7 | 8 2 1 1 | 89 90 | (-) 44175 | -0.005113 |
| 4 5 6 7 | 8 4 1 1 | 89 92 | (-) 44407 | -0.004082 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.199204
Printed all double excitations greater than 0.003565
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.9514 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5339 %
Double Excitation Contribution (+/-): 0.5157 % / 0.9504 %
||T1||/||T2|| : 8.1981
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 114 | | 0.687802 |
| 3 7 | 1 1 | 129 | | 0.687802 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 4031 | 0.025100 |
| 5 1 1 1 | 14 2 2 2 | 42 29 | (-) 4046 | 0.025100 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.198528
Printed all double excitations greater than 0.024216
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.5453 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3514 %
Double Excitation Contribution (+/-): 0.4481 % / 1.2006 %
||T1||/||T2|| : 7.7237
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 114 | | -0.695775 |
| 3 7 | 1 1 | 129 | | 0.695775 |
+-----------------------------------------------------------------------------+
| 1 6 5 6 | 14 1 1 1 | 100 113 | (-) 16116 | 0.026582 |
| 6 7 2 7 | 14 1 1 1 | 70 128 | (-) 18231 | -0.026582 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.198345
Printed all double excitations greater than 0.025680
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= 0.696451
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.575290 15.654424
2 0.696418 18.950510
Converged root to diff. 0.000032 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -198.605015470562080
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6544 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2057 %
Double Excitation Contribution (+/-): 0.1682 % / 0.6261 %
||T1||/||T2|| : 11.1757
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 29 | | 0.867456 |
| 5 1 | 2 2 | 30 | | 0.474097 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | 0.005903 |
| 5 1 1 1 | 1 1 2 1 | 29 1 | (-) 29 | -0.008418 |
| 5 1 1 1 | 3 1 2 1 | 31 1 | (-) 31 | -0.008871 |
| 5 1 1 1 | 4 1 2 1 | 32 1 | (-) 32 | -0.003883 |
| 5 1 1 1 | 10 1 2 1 | 38 1 | (-) 38 | 0.003769 |
| 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | -0.006155 |
| 5 1 1 1 | 27 2 1 1 | 27 2 | (-) 170 | 0.004864 |
| 5 1 1 1 | 28 2 1 1 | 28 2 | (-) 171 | -0.005137 |
| 5 1 1 1 | 2 2 2 1 | 30 2 | (-) 173 | -0.006350 |
| 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 4007 | -0.004462 |
| 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | -0.010186 |
| 5 1 1 1 | 7 2 1 2 | 7 29 | (-) 4011 | 0.005632 |
| 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 4032 | -0.004869 |
| 5 1 1 1 | 15 2 2 2 | 43 29 | (-) 4047 | -0.004869 |
| 5 1 1 1 | 3 3 1 2 | 3 30 | (-) 4150 | -0.004486 |
| 5 1 1 1 | 4 3 1 2 | 4 30 | (-) 4151 | -0.007703 |
| 5 1 1 1 | 6 3 1 2 | 6 30 | (-) 4153 | 0.005969 |
| 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | 0.009224 |
| 5 1 1 1 | 28 3 1 2 | 28 30 | (-) 4175 | -0.004441 |
| 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | 0.009224 |
| 5 1 1 1 | 15 3 2 2 | 43 30 | (-) 4190 | -0.004441 |
| 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | 0.015895 |
| 5 1 1 1 | 27 4 2 2 | 55 31 | (-) 4345 | -0.007423 |
| 5 1 1 1 | 28 4 2 2 | 56 31 | (-) 4346 | -0.005378 |
| 5 1 1 1 | 23 6 1 2 | 23 33 | (-) 4599 | -0.004263 |
| 5 1 1 1 | 10 6 2 2 | 38 33 | (-) 4614 | -0.004263 |
| 5 1 1 1 | 24 7 2 2 | 52 34 | (-) 4771 | -0.008026 |
| 5 1 1 1 | 25 7 2 2 | 53 34 | (-) 4772 | -0.005822 |
| 5 1 1 1 | 22 9 2 2 | 50 36 | (-) 5055 | 0.004551 |
| 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | -0.006155 |
| 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.012947 |
| 6 1 2 1 | 2 2 1 2 | 58 29 | (+) 4062 | -0.010402 |
| 6 1 2 1 | 5 2 1 2 | 61 29 | (+) 4065 | 0.004240 |
| 6 1 2 1 | 1 3 1 2 | 57 30 | (-) 4204 | 0.009453 |
| 7 1 3 1 | 14 1 1 1 | 85 1 | (-) 85 | -0.008504 |
| 7 1 3 1 | 15 1 1 1 | 86 1 | (-) 86 | -0.008419 |
| 7 1 3 1 | 13 3 1 2 | 84 30 | (+) 4231 | 0.007169 |
| 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | -0.009424 |
| 7 1 3 1 | 14 3 1 2 | 85 30 | (+) 4232 | 0.003619 |
| 7 1 3 1 | 14 3 1 2 | 85 30 | (-) 4232 | -0.006022 |
| 7 1 3 1 | 10 6 1 2 | 81 33 | (+) 4657 | -0.003902 |
| 7 1 3 1 | 10 6 1 2 | 81 33 | (-) 4657 | 0.004490 |
| 7 1 3 1 | 11 6 1 2 | 82 33 | (-) 4658 | 0.003915 |
| 1 1 5 1 | 13 3 1 2 | 99 30 | (+) 4246 | 0.007169 |
| 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | -0.009424 |
| 1 1 5 1 | 14 3 1 2 | 100 30 | (+) 4247 | 0.003619 |
| 1 1 5 1 | 14 3 1 2 | 100 30 | (-) 4247 | -0.006022 |
| 1 1 5 1 | 10 6 1 2 | 96 33 | (+) 4672 | -0.003902 |
| 1 1 5 1 | 10 6 1 2 | 96 33 | (-) 4672 | 0.004490 |
| 1 1 5 1 | 11 6 1 2 | 97 33 | (-) 4673 | 0.003915 |
| 2 1 6 1 | 1 1 1 1 | 114 1 | (-) 114 | -0.003599 |
| 2 1 6 1 | 10 1 1 2 | 123 28 | (+) 3984 | 0.005197 |
| 3 1 7 1 | 1 1 1 1 | 129 1 | (-) 129 | -0.003599 |
| 3 1 7 1 | 15 1 1 2 | 143 28 | (-) 4004 | 0.009277 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 8037 | -0.004484 |
| 5 2 1 2 | 27 5 1 1 | 27 59 | (-) 8321 | -0.003619 |
| 5 3 1 3 | 14 3 1 1 | 14 72 | (-) 10167 | -0.004484 |
| 5 3 1 3 | 12 5 1 1 | 12 74 | (-) 10451 | -0.003619 |
| 3 5 7 5 | 14 2 1 1 | 142 86 | (-) 12297 | -0.008065 |
| 3 5 7 5 | 15 2 1 1 | 143 86 | (-) 12298 | -0.004394 |
| 3 5 7 5 | 11 5 1 1 | 139 89 | (-) 12723 | 0.003596 |
| 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | 0.003919 |
| 6 6 2 6 | 6 2 1 1 | 62 114 | (+) 16221 | -0.003732 |
| 1 6 5 6 | 27 3 1 1 | 113 115 | (-) 16415 | -0.003628 |
| 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | 0.008568 |
| 2 6 6 6 | 3 1 1 1 | 116 113 | (-) 16132 | 0.004645 |
| 2 6 6 6 | 1 2 1 1 | 114 114 | (-) 16273 | 0.012713 |
| 2 6 6 6 | 2 2 1 1 | 115 114 | (-) 16274 | 0.007004 |
| 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | 0.003919 |
| 5 7 1 7 | 19 2 2 1 | 47 129 | (+) 18351 | -0.003732 |
| 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | 0.008568 |
| 1 7 5 7 | 15 1 1 1 | 101 128 | (-) 18262 | 0.004645 |
| 1 7 5 7 | 13 2 1 1 | 99 129 | (-) 18403 | 0.012713 |
| 1 7 5 7 | 14 2 1 1 | 100 129 | (-) 18404 | 0.007004 |
| 1 7 5 7 | 12 3 1 1 | 98 130 | (-) 18545 | -0.003628 |
| 2 2 5 1 | 15 1 1 2 | 81 16 | (-) 22127 | -0.007539 |
| 2 2 5 1 | 15 3 1 2 | 81 18 | (-) 22359 | -0.003675 |
| 1 2 6 1 | 1 1 1 2 | 82 16 | (-) 22128 | -0.006430 |
| 6 1 1 2 | 1 1 2 1 | 16 31 | (-) 23802 | -0.007997 |
| 6 1 1 2 | 3 1 2 1 | 18 31 | (-) 23804 | 0.003638 |
| 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | 0.005366 |
| 6 1 1 2 | 1 2 2 1 | 16 32 | (-) 23918 | -0.005828 |
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.005941 |
| 1 1 6 2 | 1 1 1 1 | 82 31 | (-) 23868 | -0.007111 |
| 2 6 5 5 | 15 2 1 1 | 81 67 | (+) 28043 | -0.005323 |
| 2 6 5 5 | 15 3 1 1 | 81 68 | (+) 28159 | -0.007926 |
| 2 6 5 5 | 15 3 1 1 | 81 68 | (-) 28159 | 0.004480 |
| 1 6 6 5 | 1 3 1 1 | 82 68 | (+) 28160 | -0.004595 |
| 2 5 5 6 | 15 2 1 1 | 81 82 | (-) 29783 | -0.005113 |
| 2 5 5 6 | 15 4 1 1 | 81 84 | (-) 30015 | 0.004082 |
| 2 8 5 7 | 15 1 1 1 | 81 109 | (-) 32915 | 0.004082 |
| 4 3 6 1 | 8 1 1 2 | 89 16 | (-) 35591 | -0.007539 |
| 4 3 6 1 | 8 3 1 2 | 89 18 | (-) 35823 | -0.003675 |
| 1 3 7 1 | 1 1 1 2 | 90 16 | (-) 35592 | -0.006430 |
| 7 1 1 3 | 1 1 2 1 | 16 39 | (-) 38186 | -0.007997 |
| 7 1 1 3 | 3 1 2 1 | 18 39 | (-) 38188 | 0.003638 |
| 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | 0.005366 |
| 7 1 1 3 | 1 2 2 1 | 16 40 | (-) 38302 | -0.005828 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.005941 |
| 1 1 7 3 | 1 1 1 1 | 90 39 | (-) 38260 | -0.007111 |
| 4 7 6 5 | 8 2 1 1 | 89 67 | (+) 41507 | -0.005323 |
| 4 7 6 5 | 8 3 1 1 | 89 68 | (+) 41623 | -0.007926 |
| 4 7 6 5 | 8 3 1 1 | 89 68 | (-) 41623 | 0.004480 |
| 1 7 7 5 | 1 3 1 1 | 90 68 | (+) 41624 | -0.004595 |
| 4 8 6 6 | 8 2 1 1 | 89 82 | (-) 43247 | 0.004082 |
| 4 5 6 7 | 8 2 1 1 | 89 90 | (-) 44175 | -0.005113 |
| 4 5 6 7 | 8 4 1 1 | 89 92 | (-) 44407 | -0.004082 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.199204
Printed all double excitations greater than 0.003565
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.9505 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5356 %
Double Excitation Contribution (+/-): 0.5150 % / 0.9494 %
||T1||/||T2|| : 8.2029
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 114 | | 0.687811 |
| 3 7 | 1 1 | 129 | | 0.687811 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 4031 | 0.025085 |
| 5 1 1 1 | 14 2 2 2 | 42 29 | (-) 4046 | 0.025085 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.198530
Printed all double excitations greater than 0.024202
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.575290
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.575441 15.658552
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.575441
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.575441 15.658550
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -198.725992792916145
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6585 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2085 %
Double Excitation Contribution (+/-): 0.1677 % / 0.6239 %
||T1||/||T2|| : 11.1953
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 29 | | 0.867524 |
| 5 1 | 2 2 | 30 | | 0.473990 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | 0.005891 |
| 5 1 1 1 | 1 1 2 1 | 29 1 | (-) 29 | -0.008397 |
| 5 1 1 1 | 3 1 2 1 | 31 1 | (-) 31 | -0.008862 |
| 5 1 1 1 | 4 1 2 1 | 32 1 | (-) 32 | -0.003879 |
| 5 1 1 1 | 10 1 2 1 | 38 1 | (-) 38 | 0.003767 |
| 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | -0.006144 |
| 5 1 1 1 | 27 2 1 1 | 27 2 | (-) 170 | 0.004855 |
| 5 1 1 1 | 28 2 1 1 | 28 2 | (-) 171 | -0.005130 |
| 5 1 1 1 | 2 2 2 1 | 30 2 | (-) 173 | -0.006344 |
| 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 4007 | -0.004458 |
| 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | -0.010177 |
| 5 1 1 1 | 7 2 1 2 | 7 29 | (-) 4011 | 0.005627 |
| 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 4032 | -0.004861 |
| 5 1 1 1 | 15 2 2 2 | 43 29 | (-) 4047 | -0.004861 |
| 5 1 1 1 | 3 3 1 2 | 3 30 | (-) 4150 | -0.004485 |
| 5 1 1 1 | 4 3 1 2 | 4 30 | (-) 4151 | -0.007697 |
| 5 1 1 1 | 6 3 1 2 | 6 30 | (-) 4153 | 0.005967 |
| 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | 0.009188 |
| 5 1 1 1 | 28 3 1 2 | 28 30 | (-) 4175 | -0.004438 |
| 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | 0.009188 |
| 5 1 1 1 | 15 3 2 2 | 43 30 | (-) 4190 | -0.004438 |
| 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | 0.015867 |
| 5 1 1 1 | 27 4 2 2 | 55 31 | (-) 4345 | -0.007410 |
| 5 1 1 1 | 28 4 2 2 | 56 31 | (-) 4346 | -0.005374 |
| 5 1 1 1 | 23 6 1 2 | 23 33 | (-) 4599 | -0.004257 |
| 5 1 1 1 | 10 6 2 2 | 38 33 | (-) 4614 | -0.004257 |
| 5 1 1 1 | 24 7 2 2 | 52 34 | (-) 4771 | -0.008021 |
| 5 1 1 1 | 25 7 2 2 | 53 34 | (-) 4772 | -0.005818 |
| 5 1 1 1 | 22 9 2 2 | 50 36 | (-) 5055 | 0.004549 |
| 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | -0.006144 |
| 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.012903 |
| 6 1 2 1 | 2 2 1 2 | 58 29 | (+) 4062 | -0.010381 |
| 6 1 2 1 | 5 2 1 2 | 61 29 | (+) 4065 | 0.004237 |
| 6 1 2 1 | 1 3 1 2 | 57 30 | (-) 4204 | 0.009433 |
| 7 1 3 1 | 14 1 1 1 | 85 1 | (-) 85 | -0.008490 |
| 7 1 3 1 | 15 1 1 1 | 86 1 | (-) 86 | -0.008408 |
| 7 1 3 1 | 13 3 1 2 | 84 30 | (+) 4231 | 0.007133 |
| 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | -0.009380 |
| 7 1 3 1 | 14 3 1 2 | 85 30 | (+) 4232 | 0.003617 |
| 7 1 3 1 | 14 3 1 2 | 85 30 | (-) 4232 | -0.006017 |
| 7 1 3 1 | 10 6 1 2 | 81 33 | (+) 4657 | -0.003894 |
| 7 1 3 1 | 10 6 1 2 | 81 33 | (-) 4657 | 0.004482 |
| 7 1 3 1 | 11 6 1 2 | 82 33 | (-) 4658 | 0.003912 |
| 1 1 5 1 | 13 3 1 2 | 99 30 | (+) 4246 | 0.007133 |
| 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | -0.009380 |
| 1 1 5 1 | 14 3 1 2 | 100 30 | (+) 4247 | 0.003617 |
| 1 1 5 1 | 14 3 1 2 | 100 30 | (-) 4247 | -0.006017 |
| 1 1 5 1 | 10 6 1 2 | 96 33 | (+) 4672 | -0.003894 |
| 1 1 5 1 | 10 6 1 2 | 96 33 | (-) 4672 | 0.004482 |
| 1 1 5 1 | 11 6 1 2 | 97 33 | (-) 4673 | 0.003912 |
| 2 1 6 1 | 1 1 1 1 | 114 1 | (-) 114 | -0.003596 |
| 2 1 6 1 | 10 1 1 2 | 123 28 | (+) 3984 | 0.005198 |
| 3 1 7 1 | 1 1 1 1 | 129 1 | (-) 129 | -0.003596 |
| 3 1 7 1 | 15 1 1 2 | 143 28 | (-) 4004 | 0.009248 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 8037 | -0.004478 |
| 5 2 1 2 | 27 5 1 1 | 27 59 | (-) 8321 | -0.003620 |
| 5 3 1 3 | 14 3 1 1 | 14 72 | (-) 10167 | -0.004478 |
| 5 3 1 3 | 12 5 1 1 | 12 74 | (-) 10451 | -0.003620 |
| 3 5 7 5 | 14 2 1 1 | 142 86 | (-) 12297 | -0.008054 |
| 3 5 7 5 | 15 2 1 1 | 143 86 | (-) 12298 | -0.004389 |
| 3 5 7 5 | 11 5 1 1 | 139 89 | (-) 12723 | 0.003595 |
| 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | 0.003902 |
| 6 6 2 6 | 6 2 1 1 | 62 114 | (+) 16221 | -0.003730 |
| 1 6 5 6 | 27 3 1 1 | 113 115 | (-) 16415 | -0.003626 |
| 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | 0.008542 |
| 2 6 6 6 | 3 1 1 1 | 116 113 | (-) 16132 | 0.004639 |
| 2 6 6 6 | 1 2 1 1 | 114 114 | (-) 16273 | 0.012689 |
| 2 6 6 6 | 2 2 1 1 | 115 114 | (-) 16274 | 0.006993 |
| 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | 0.003902 |
| 5 7 1 7 | 19 2 2 1 | 47 129 | (+) 18351 | -0.003730 |
| 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | 0.008542 |
| 1 7 5 7 | 15 1 1 1 | 101 128 | (-) 18262 | 0.004639 |
| 1 7 5 7 | 13 2 1 1 | 99 129 | (-) 18403 | 0.012689 |
| 1 7 5 7 | 14 2 1 1 | 100 129 | (-) 18404 | 0.006993 |
| 1 7 5 7 | 12 3 1 1 | 98 130 | (-) 18545 | -0.003626 |
| 2 2 5 1 | 15 1 1 2 | 81 16 | (-) 22127 | -0.007507 |
| 2 2 5 1 | 15 3 1 2 | 81 18 | (-) 22359 | -0.003673 |
| 1 2 6 1 | 1 1 1 2 | 82 16 | (-) 22128 | -0.006410 |
| 6 1 1 2 | 1 1 2 1 | 16 31 | (-) 23802 | -0.007966 |
| 6 1 1 2 | 3 1 2 1 | 18 31 | (-) 23804 | 0.003634 |
| 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | 0.005340 |
| 6 1 1 2 | 1 2 2 1 | 16 32 | (-) 23918 | -0.005812 |
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.005911 |
| 1 1 6 2 | 1 1 1 1 | 82 31 | (-) 23868 | -0.007078 |
| 2 6 5 5 | 15 2 1 1 | 81 67 | (+) 28043 | -0.005301 |
| 2 6 5 5 | 15 3 1 1 | 81 68 | (+) 28159 | -0.007911 |
| 2 6 5 5 | 15 3 1 1 | 81 68 | (-) 28159 | 0.004472 |
| 1 6 6 5 | 1 3 1 1 | 82 68 | (+) 28160 | -0.004587 |
| 2 5 5 6 | 15 2 1 1 | 81 82 | (-) 29783 | -0.005082 |
| 2 5 5 6 | 15 4 1 1 | 81 84 | (-) 30015 | 0.004061 |
| 2 8 5 7 | 15 1 1 1 | 81 109 | (-) 32915 | 0.004061 |
| 4 3 6 1 | 8 1 1 2 | 89 16 | (-) 35591 | -0.007507 |
| 4 3 6 1 | 8 3 1 2 | 89 18 | (-) 35823 | -0.003673 |
| 1 3 7 1 | 1 1 1 2 | 90 16 | (-) 35592 | -0.006410 |
| 7 1 1 3 | 1 1 2 1 | 16 39 | (-) 38186 | -0.007966 |
| 7 1 1 3 | 3 1 2 1 | 18 39 | (-) 38188 | 0.003634 |
| 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | 0.005340 |
| 7 1 1 3 | 1 2 2 1 | 16 40 | (-) 38302 | -0.005812 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.005911 |
| 1 1 7 3 | 1 1 1 1 | 90 39 | (-) 38260 | -0.007078 |
| 4 7 6 5 | 8 2 1 1 | 89 67 | (+) 41507 | -0.005301 |
| 4 7 6 5 | 8 3 1 1 | 89 68 | (+) 41623 | -0.007911 |
| 4 7 6 5 | 8 3 1 1 | 89 68 | (-) 41623 | 0.004472 |
| 1 7 7 5 | 1 3 1 1 | 90 68 | (+) 41624 | -0.004587 |
| 4 8 6 6 | 8 2 1 1 | 89 82 | (-) 43247 | 0.004061 |
| 4 5 6 7 | 8 2 1 1 | 89 90 | (-) 44175 | -0.005082 |
| 4 5 6 7 | 8 4 1 1 | 89 92 | (-) 44407 | -0.004061 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.199207
Printed all double excitations greater than 0.003559
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 52664
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= 0.809406
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6080303699 16.5453480071
2 0.6292887425 17.1238177508
3 0.8100483778 22.0425376370
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.693403560809458
@@ 6 2 -198.672145188239483
@@ 6 3 -198.491385552924640
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5453 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2660 %
Double Excitation Contribution : 9.7340 %
||T1||/||T2|| : 3.0452
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 | 31 | | 0.840498 |
| 5 2 | 2 1 | 32 | | 0.399710 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.161456 |
| 5 2 1 1 | 13 9 2 2 | 41 24 | 3330 | 0.086600 |
| 5 2 1 1 | 13 10 1 2 | 13 25 | 3445 | 0.121270 |
| 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | 0.081590 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9598
Printed all single excitations greater than 0.190017
Printed all double excitations greater than 0.062399
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1238 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6004 %
Double Excitation Contribution : 5.3996 %
||T1||/||T2|| : 4.1857
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 82 | | 0.946074 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 20 9 1 2 | 106 24 | 3395 | 0.069509 |
| 3 2 7 1 | 5 8 1 2 | 133 23 | 3279 | 0.065822 |
| 2 5 6 6 | 13 12 1 1 | 126 92 | 13139 | 0.051559 |
| 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.066202 |
| 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | -0.051205 |
| 2 5 5 5 | 7 16 1 1 | 73 100 | 28145 | 0.054385 |
| 1 5 6 5 | 7 16 1 1 | 88 100 | 28160 | 0.047412 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9587
Printed all single excitations greater than 0.194526
Printed all double excitations greater than 0.046474
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.0425 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6413 %
Double Excitation Contribution : 5.3587 %
||T1||/||T2|| : 4.2025
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 83 | | 0.951556 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 21 9 1 2 | 107 24 | 3396 | 0.066539 |
| 3 2 7 1 | 6 8 1 2 | 134 23 | 3280 | 0.062528 |
| 5 5 2 5 | 11 18 1 1 | 41 102 | 28345 | -0.065710 |
| 5 5 2 5 | 26 18 1 1 | 56 102 | 28360 | -0.053552 |
| 1 5 6 5 | 18 17 1 1 | 99 101 | 28287 | 0.054583 |
| 4 5 7 5 | 6 17 1 1 | 114 101 | 28302 | 0.047394 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.194568
Printed all double excitations greater than 0.046298
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= 0.810048
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.608030 16.545325
2 0.629290 17.123855
3 0.810050 22.042573
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -198.491384254454431
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5453 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2660 %
Double Excitation Contribution : 9.7340 %
||T1||/||T2|| : 3.0452
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 | 31 | | 0.840501 |
| 5 2 | 2 1 | 32 | | 0.399710 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.161457 |
| 5 2 1 1 | 13 9 2 2 | 41 24 | 3330 | 0.086601 |
| 5 2 1 1 | 13 10 1 2 | 13 25 | 3445 | 0.121270 |
| 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | 0.081590 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9598
Printed all single excitations greater than 0.190017
Printed all double excitations greater than 0.062399
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1239 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6005 %
Double Excitation Contribution : 5.3995 %
||T1||/||T2|| : 4.1857
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 82 | | 0.946076 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 20 9 1 2 | 106 24 | 3395 | 0.069509 |
| 3 2 7 1 | 5 8 1 2 | 133 23 | 3279 | 0.065822 |
| 2 5 6 6 | 13 12 1 1 | 126 92 | 13139 | 0.051559 |
| 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.066202 |
| 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | -0.051206 |
| 2 5 5 5 | 7 16 1 1 | 73 100 | 28145 | 0.054385 |
| 1 5 6 5 | 7 16 1 1 | 88 100 | 28160 | 0.047412 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9587
Printed all single excitations greater than 0.194526
Printed all double excitations greater than 0.046474
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.0426 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6413 %
Double Excitation Contribution : 5.3587 %
||T1||/||T2|| : 4.2025
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 83 | | 0.951556 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 21 9 1 2 | 107 24 | 3396 | 0.066539 |
| 3 2 7 1 | 6 8 1 2 | 134 23 | 3280 | 0.062528 |
| 5 5 2 5 | 11 18 1 1 | 41 102 | 28345 | -0.065710 |
| 5 5 2 5 | 26 18 1 1 | 56 102 | 28360 | -0.053552 |
| 1 5 6 5 | 18 17 1 1 | 99 101 | 28287 | 0.054583 |
| 4 5 7 5 | 6 17 1 1 | 114 101 | 28302 | 0.047394 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.194568
Printed all double excitations greater than 0.046298
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= 0.629290
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.608332 16.553557
2 0.629092 17.118463
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= 0.629092
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.608332 16.553564
2 0.629092 17.118453
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -198.672342333421170
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5536 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3915 %
Double Excitation Contribution : 9.6085 %
||T1||/||T2|| : 3.0672
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 | 31 | | 0.840711 |
| 5 2 | 2 1 | 32 | | 0.399593 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.159962 |
| 5 2 1 1 | 13 9 2 2 | 41 24 | 3330 | 0.085840 |
| 5 2 1 1 | 13 10 1 2 | 13 25 | 3445 | 0.120479 |
| 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | 0.080644 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9594
Printed all single excitations greater than 0.190149
Printed all double excitations greater than 0.061995
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1185 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6630 %
Double Excitation Contribution : 5.3370 %
||T1||/||T2|| : 4.2116
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 82 | | 0.945887 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 20 9 1 2 | 106 24 | 3395 | 0.069151 |
| 3 2 7 1 | 5 8 1 2 | 133 23 | 3279 | 0.065314 |
| 2 5 6 6 | 13 12 1 1 | 126 92 | 13139 | 0.051026 |
| 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.065465 |
| 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | -0.050512 |
| 2 5 5 5 | 7 16 1 1 | 73 100 | 28145 | 0.053775 |
| 1 5 6 5 | 7 16 1 1 | 88 100 | 28160 | 0.046802 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9583
Printed all single excitations greater than 0.194590
Printed all double excitations greater than 0.046204
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.608332
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.608364 16.554425
Converged root to diff. -0.000032 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -198.693069981305342
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5544 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4053 %
Double Excitation Contribution : 9.5947 %
||T1||/||T2|| : 3.0696
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 | 31 | | 0.840790 |
| 5 2 | 2 1 | 32 | | 0.399580 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.159788 |
| 5 2 1 1 | 13 9 2 2 | 41 24 | 3330 | 0.085759 |
| 5 2 1 1 | 13 10 1 2 | 13 25 | 3445 | 0.120396 |
| 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | 0.080546 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9594
Printed all single excitations greater than 0.190163
Printed all double excitations greater than 0.061951
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 105212
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= 0.804226
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5684241010 15.4676066059
2 0.6159095965 16.7597526702
3 0.8055070427 21.9189616219
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.733009829750216
@@ 6 2 -198.685524334181906
@@ 6 3 -198.495926888056658
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4676 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9207 %
Double Excitation Contribution (+/-): 0.2794 % / 1.8000 %
||T1||/||T2|| : 6.8624
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 | 31 | | 0.881696 |
| 5 2 | 2 1 | 32 | | 0.430777 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.060500 |
| 5 2 1 1 | 13 10 1 2 | 13 25 | (-) 3445 | 0.055049 |
| 5 5 1 6 | 5 13 2 1 | 33 93 | (-) 13189 | 0.037105 |
| 6 5 2 6 | 1 25 1 1 | 57 105 | (-) 14929 | 0.029571 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.197910
Printed all double excitations greater than 0.028840
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7598 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3133 %
Double Excitation Contribution (+/-): 0.4912 % / 1.1955 %
||T1||/||T2|| : 7.6345
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 82 | | 0.972891 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 20 9 1 2 | 106 24 | (-) 3395 | 0.034456 |
| 3 2 7 1 | 5 8 1 2 | 133 23 | (-) 3279 | 0.034095 |
| 6 1 1 1 | 7 12 2 2 | 22 39 | (+) 21018 | -0.028598 |
| 4 1 7 1 | 4 10 1 2 | 112 37 | (+) 20876 | -0.030303 |
| 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | 0.029445 |
| 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | 0.026517 |
| 2 5 5 5 | 7 16 1 1 | 73 100 | (-) 28145 | -0.029766 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.198306
Printed all double excitations greater than 0.025975
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.9190 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1925 %
Double Excitation Contribution (+/-): 0.4902 % / 1.3173 %
||T1||/||T2|| : 7.3706
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 83 | | 0.968332 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 21 9 1 2 | 107 24 | (-) 3396 | 0.033353 |
| 3 2 7 1 | 6 8 1 2 | 134 23 | (-) 3280 | 0.031395 |
| 4 1 7 1 | 5 10 1 2 | 113 37 | (+) 20877 | -0.030382 |
| 5 5 2 5 | 11 18 1 1 | 41 102 | (-) 28345 | 0.031430 |
| 5 5 2 5 | 26 18 1 1 | 56 102 | (-) 28360 | 0.027213 |
| 1 5 6 5 | 18 17 1 1 | 99 101 | (-) 28287 | -0.029391 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.198184
Printed all double excitations greater than 0.026889
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= 0.805507
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.568425 15.467635
2 0.615915 16.759897
3 0.805512 21.919101
Converged root to diff. -0.000005 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -198.495921748884285
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4676 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9207 %
Double Excitation Contribution (+/-): 0.2794 % / 1.8000 %
||T1||/||T2|| : 6.8624
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 | 31 | | 0.881696 |
| 5 2 | 2 1 | 32 | | 0.430779 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.060501 |
| 5 2 1 1 | 13 10 1 2 | 13 25 | (-) 3445 | 0.055049 |
| 5 5 1 6 | 5 13 2 1 | 33 93 | (-) 13189 | 0.037105 |
| 6 5 2 6 | 1 25 1 1 | 57 105 | (-) 14929 | 0.029571 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.197910
Printed all double excitations greater than 0.028840
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7599 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3133 %
Double Excitation Contribution (+/-): 0.4912 % / 1.1955 %
||T1||/||T2|| : 7.6345
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 82 | | 0.972892 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 20 9 1 2 | 106 24 | (-) 3395 | 0.034456 |
| 3 2 7 1 | 5 8 1 2 | 133 23 | (-) 3279 | 0.034095 |
| 6 1 1 1 | 7 12 2 2 | 22 39 | (+) 21018 | -0.028598 |
| 4 1 7 1 | 4 10 1 2 | 112 37 | (+) 20876 | -0.030303 |
| 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | 0.029445 |
| 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | 0.026517 |
| 2 5 5 5 | 7 16 1 1 | 73 100 | (-) 28145 | -0.029766 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.198306
Printed all double excitations greater than 0.025975
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.9191 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1925 %
Double Excitation Contribution (+/-): 0.4902 % / 1.3173 %
||T1||/||T2|| : 7.3706
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 83 | | 0.968333 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 21 9 1 2 | 107 24 | (-) 3396 | 0.033353 |
| 3 2 7 1 | 6 8 1 2 | 134 23 | (-) 3280 | 0.031395 |
| 4 1 7 1 | 5 10 1 2 | 113 37 | (+) 20877 | -0.030382 |
| 5 5 2 5 | 11 18 1 1 | 41 102 | (-) 28345 | 0.031430 |
| 5 5 2 5 | 26 18 1 1 | 56 102 | (-) 28360 | 0.027213 |
| 1 5 6 5 | 18 17 1 1 | 99 101 | (-) 28287 | -0.029391 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.198184
Printed all double excitations greater than 0.026889
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= 0.615915
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.568667 15.474213
2 0.615667 16.753151
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= 0.615667
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.568667 15.474208
2 0.615666 16.753126
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -198.685767861318027
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4742 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9482 %
Double Excitation Contribution (+/-): 0.2768 % / 1.7750 %
||T1||/||T2|| : 6.9092
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 | 31 | | 0.881930 |
| 5 2 | 2 1 | 32 | | 0.430203 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.059810 |
| 5 2 1 1 | 13 10 1 2 | 13 25 | (-) 3445 | 0.054660 |
| 5 5 1 6 | 5 13 2 1 | 33 93 | (-) 13189 | 0.036645 |
| 6 5 2 6 | 1 25 1 1 | 57 105 | (-) 14929 | 0.029165 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.197938
Printed all double excitations greater than 0.028648
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7531 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3363 %
Double Excitation Contribution (+/-): 0.4844 % / 1.1793 %
||T1||/||T2|| : 7.6881
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 82 | | 0.972895 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 20 9 1 2 | 106 24 | (-) 3395 | 0.034273 |
| 3 2 7 1 | 5 8 1 2 | 133 23 | (-) 3279 | 0.033855 |
| 6 1 1 1 | 7 12 2 2 | 22 39 | (+) 21018 | -0.028444 |
| 4 1 7 1 | 4 10 1 2 | 112 37 | (+) 20876 | -0.030071 |
| 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | 0.029083 |
| 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | 0.026162 |
| 2 5 5 5 | 7 16 1 1 | 73 100 | (-) 28145 | -0.029429 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.198329
Printed all double excitations greater than 0.025797
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.568667
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.568727 15.475860
Converged root to diff. -0.000061 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -198.732706539793554
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4759 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9549 %
Double Excitation Contribution (+/-): 0.2763 % / 1.7689 %
||T1||/||T2|| : 6.9208
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 | 31 | | 0.882006 |
| 5 2 | 2 1 | 32 | | 0.430101 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.059638 |
| 5 2 1 1 | 13 10 1 2 | 13 25 | (-) 3445 | 0.054564 |
| 5 5 1 6 | 5 13 2 1 | 33 93 | (-) 13189 | 0.036537 |
| 6 5 2 6 | 1 25 1 1 | 57 105 | (-) 14929 | 0.029072 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.197944
Printed all double excitations greater than 0.028602
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 52664
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= 0.809406
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6080303699 16.5453480071
2 0.6292887425 17.1238177508
3 0.8100483778 22.0425376370
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.693403560809458
@@ 7 2 -198.672145188239483
@@ 7 3 -198.491385552924640
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5453 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2660 %
Double Excitation Contribution : 9.7340 %
||T1||/||T2|| : 3.0452
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 | 39 | | 0.840498 |
| 5 3 | 2 1 | 40 | | 0.399710 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.161456 |
| 5 3 1 1 | 21 9 2 2 | 49 24 | 3338 | 0.086600 |
| 5 3 1 1 | 21 10 1 2 | 21 25 | 3453 | 0.121270 |
| 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | 0.081590 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9598
Printed all single excitations greater than 0.190017
Printed all double excitations greater than 0.062399
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1238 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6004 %
Double Excitation Contribution : 5.3996 %
||T1||/||T2|| : 4.1857
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 90 | | 0.946074 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 1 9 1 2 | 114 24 | 3403 | 0.069509 |
| 3 3 7 1 | 13 8 1 2 | 141 23 | 3287 | 0.065822 |
| 5 5 1 7 | 15 17 1 1 | 15 105 | 14887 | 0.051559 |
| 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.066202 |
| 5 5 3 5 | 11 26 1 1 | 49 110 | 39025 | 0.047412 |
| 5 5 3 5 | 26 26 1 1 | 64 110 | 39040 | 0.054385 |
| 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | -0.051205 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9587
Printed all single excitations greater than 0.194526
Printed all double excitations greater than 0.046474
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.0425 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6413 %
Double Excitation Contribution : 5.3587 %
||T1||/||T2|| : 4.2025
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 91 | | 0.951556 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 2 9 1 2 | 115 24 | 3404 | 0.066539 |
| 3 3 7 1 | 14 8 1 2 | 142 23 | 3288 | 0.062528 |
| 7 5 1 5 | 2 28 2 1 | 17 112 | 39225 | -0.053552 |
| 8 5 2 5 | 2 28 1 1 | 32 112 | 39240 | -0.065710 |
| 3 5 5 5 | 9 27 1 1 | 75 111 | 39167 | 0.047394 |
| 1 5 7 5 | 1 27 1 1 | 90 111 | 39182 | 0.054583 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.194568
Printed all double excitations greater than 0.046298
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= 0.810048
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.608030 16.545325
2 0.629290 17.123855
3 0.810050 22.042573
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -198.491384254454459
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5453 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2660 %
Double Excitation Contribution : 9.7340 %
||T1||/||T2|| : 3.0452
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 | 39 | | 0.840501 |
| 5 3 | 2 1 | 40 | | 0.399710 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.161457 |
| 5 3 1 1 | 21 9 2 2 | 49 24 | 3338 | 0.086601 |
| 5 3 1 1 | 21 10 1 2 | 21 25 | 3453 | 0.121270 |
| 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | 0.081590 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9598
Printed all single excitations greater than 0.190017
Printed all double excitations greater than 0.062399
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1239 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6005 %
Double Excitation Contribution : 5.3995 %
||T1||/||T2|| : 4.1857
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 90 | | 0.946076 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 1 9 1 2 | 114 24 | 3403 | 0.069509 |
| 3 3 7 1 | 13 8 1 2 | 141 23 | 3287 | 0.065822 |
| 5 5 1 7 | 15 17 1 1 | 15 105 | 14887 | 0.051559 |
| 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.066202 |
| 5 5 3 5 | 11 26 1 1 | 49 110 | 39025 | 0.047412 |
| 5 5 3 5 | 26 26 1 1 | 64 110 | 39040 | 0.054385 |
| 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | -0.051206 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9587
Printed all single excitations greater than 0.194526
Printed all double excitations greater than 0.046474
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.0426 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6413 %
Double Excitation Contribution : 5.3587 %
||T1||/||T2|| : 4.2025
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 91 | | 0.951556 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 2 9 1 2 | 115 24 | 3404 | 0.066539 |
| 3 3 7 1 | 14 8 1 2 | 142 23 | 3288 | 0.062528 |
| 7 5 1 5 | 2 28 2 1 | 17 112 | 39225 | -0.053552 |
| 8 5 2 5 | 2 28 1 1 | 32 112 | 39240 | -0.065710 |
| 3 5 5 5 | 9 27 1 1 | 75 111 | 39167 | 0.047394 |
| 1 5 7 5 | 1 27 1 1 | 90 111 | 39182 | 0.054583 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.194568
Printed all double excitations greater than 0.046298
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= 0.629290
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.608332 16.553557
2 0.629092 17.118463
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= 0.629092
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.608332 16.553564
2 0.629092 17.118453
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -198.672342333421199
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5536 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3915 %
Double Excitation Contribution : 9.6085 %
||T1||/||T2|| : 3.0672
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 | 39 | | 0.840711 |
| 5 3 | 2 1 | 40 | | 0.399593 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.159962 |
| 5 3 1 1 | 21 9 2 2 | 49 24 | 3338 | 0.085840 |
| 5 3 1 1 | 21 10 1 2 | 21 25 | 3453 | 0.120479 |
| 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | 0.080644 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9594
Printed all single excitations greater than 0.190149
Printed all double excitations greater than 0.061995
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1185 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6630 %
Double Excitation Contribution : 5.3370 %
||T1||/||T2|| : 4.2116
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 90 | | 0.945887 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 1 9 1 2 | 114 24 | 3403 | 0.069151 |
| 3 3 7 1 | 13 8 1 2 | 141 23 | 3287 | 0.065314 |
| 5 5 1 7 | 15 17 1 1 | 15 105 | 14887 | 0.051026 |
| 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.065465 |
| 5 5 3 5 | 11 26 1 1 | 49 110 | 39025 | 0.046802 |
| 5 5 3 5 | 26 26 1 1 | 64 110 | 39040 | 0.053775 |
| 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | -0.050512 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9583
Printed all single excitations greater than 0.194590
Printed all double excitations greater than 0.046204
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.608332
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.608364 16.554425
Converged root to diff. -0.000032 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -198.693069981305342
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5544 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4053 %
Double Excitation Contribution : 9.5947 %
||T1||/||T2|| : 3.0696
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 | 39 | | 0.840790 |
| 5 3 | 2 1 | 40 | | 0.399580 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.159788 |
| 5 3 1 1 | 21 9 2 2 | 49 24 | 3338 | 0.085759 |
| 5 3 1 1 | 21 10 1 2 | 21 25 | 3453 | 0.120396 |
| 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | 0.080546 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9594
Printed all single excitations greater than 0.190163
Printed all double excitations greater than 0.061951
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 105212
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= 0.804226
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5684241010 15.4676066059
2 0.6159095965 16.7597526702
3 0.8055070427 21.9189616219
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.733009829750188
@@ 7 2 -198.685524334181935
@@ 7 3 -198.495926888056658
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4676 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9207 %
Double Excitation Contribution (+/-): 0.2794 % / 1.8000 %
||T1||/||T2|| : 6.8624
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 | 39 | | 0.881696 |
| 5 3 | 2 1 | 40 | | 0.430777 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.060500 |
| 5 3 1 1 | 21 10 1 2 | 21 25 | (-) 3453 | 0.055049 |
| 5 5 1 7 | 13 5 2 1 | 41 93 | (-) 13197 | 0.029571 |
| 6 5 2 7 | 9 17 1 1 | 65 105 | (-) 14937 | 0.037105 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.197910
Printed all double excitations greater than 0.028840
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7598 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3133 %
Double Excitation Contribution (+/-): 0.4912 % / 1.1955 %
||T1||/||T2|| : 7.6345
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 90 | | 0.972891 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 1 9 1 2 | 114 24 | (-) 3403 | 0.034456 |
| 3 3 7 1 | 13 8 1 2 | 141 23 | (-) 3287 | 0.034095 |
| 4 1 6 1 | 7 20 1 2 | 88 47 | (+) 31756 | -0.030303 |
| 1 1 7 1 | 25 21 1 2 | 114 48 | (+) 31898 | -0.028598 |
| 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | 0.029445 |
| 5 5 3 5 | 26 26 1 1 | 64 110 | (-) 39040 | -0.029766 |
| 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | 0.026517 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.198306
Printed all double excitations greater than 0.025975
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.9190 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1925 %
Double Excitation Contribution (+/-): 0.4902 % / 1.3173 %
||T1||/||T2|| : 7.3706
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 91 | | 0.968332 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 2 9 1 2 | 115 24 | (-) 3404 | 0.033353 |
| 3 3 7 1 | 14 8 1 2 | 142 23 | (-) 3288 | 0.031395 |
| 4 1 6 1 | 8 20 1 2 | 89 47 | (+) 31757 | -0.030382 |
| 7 5 1 5 | 2 28 2 1 | 17 112 | (-) 39225 | 0.027213 |
| 8 5 2 5 | 2 28 1 1 | 32 112 | (-) 39240 | 0.031430 |
| 1 5 7 5 | 1 27 1 1 | 90 111 | (-) 39182 | -0.029391 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.198184
Printed all double excitations greater than 0.026889
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= 0.805507
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.568425 15.467635
2 0.615915 16.759897
3 0.805512 21.919101
Converged root to diff. -0.000005 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -198.495921748884285
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4676 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9207 %
Double Excitation Contribution (+/-): 0.2794 % / 1.8000 %
||T1||/||T2|| : 6.8624
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 | 39 | | 0.881696 |
| 5 3 | 2 1 | 40 | | 0.430779 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.060501 |
| 5 3 1 1 | 21 10 1 2 | 21 25 | (-) 3453 | 0.055049 |
| 5 5 1 7 | 13 5 2 1 | 41 93 | (-) 13197 | 0.029571 |
| 6 5 2 7 | 9 17 1 1 | 65 105 | (-) 14937 | 0.037105 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.197910
Printed all double excitations greater than 0.028840
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7599 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3133 %
Double Excitation Contribution (+/-): 0.4912 % / 1.1955 %
||T1||/||T2|| : 7.6345
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 90 | | 0.972892 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 1 9 1 2 | 114 24 | (-) 3403 | 0.034456 |
| 3 3 7 1 | 13 8 1 2 | 141 23 | (-) 3287 | 0.034095 |
| 4 1 6 1 | 7 20 1 2 | 88 47 | (+) 31756 | -0.030303 |
| 1 1 7 1 | 25 21 1 2 | 114 48 | (+) 31898 | -0.028598 |
| 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | 0.029445 |
| 5 5 3 5 | 26 26 1 1 | 64 110 | (-) 39040 | -0.029766 |
| 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | 0.026517 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.198306
Printed all double excitations greater than 0.025975
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.9191 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1925 %
Double Excitation Contribution (+/-): 0.4902 % / 1.3173 %
||T1||/||T2|| : 7.3706
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 91 | | 0.968333 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 2 9 1 2 | 115 24 | (-) 3404 | 0.033353 |
| 3 3 7 1 | 14 8 1 2 | 142 23 | (-) 3288 | 0.031395 |
| 4 1 6 1 | 8 20 1 2 | 89 47 | (+) 31757 | -0.030382 |
| 7 5 1 5 | 2 28 2 1 | 17 112 | (-) 39225 | 0.027213 |
| 8 5 2 5 | 2 28 1 1 | 32 112 | (-) 39240 | 0.031430 |
| 1 5 7 5 | 1 27 1 1 | 90 111 | (-) 39182 | -0.029391 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.198184
Printed all double excitations greater than 0.026889
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= 0.615915
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.568667 15.474213
2 0.615667 16.753151
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= 0.615667
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.568667 15.474208
2 0.615666 16.753126
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -198.685767861318055
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4742 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9482 %
Double Excitation Contribution (+/-): 0.2768 % / 1.7750 %
||T1||/||T2|| : 6.9092
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 | 39 | | 0.881930 |
| 5 3 | 2 1 | 40 | | 0.430203 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.059810 |
| 5 3 1 1 | 21 10 1 2 | 21 25 | (-) 3453 | 0.054660 |
| 5 5 1 7 | 13 5 2 1 | 41 93 | (-) 13197 | 0.029165 |
| 6 5 2 7 | 9 17 1 1 | 65 105 | (-) 14937 | 0.036645 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.197938
Printed all double excitations greater than 0.028648
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7531 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3363 %
Double Excitation Contribution (+/-): 0.4844 % / 1.1793 %
||T1||/||T2|| : 7.6881
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 90 | | 0.972895 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 1 9 1 2 | 114 24 | (-) 3403 | 0.034273 |
| 3 3 7 1 | 13 8 1 2 | 141 23 | (-) 3287 | 0.033855 |
| 4 1 6 1 | 7 20 1 2 | 88 47 | (+) 31756 | -0.030071 |
| 1 1 7 1 | 25 21 1 2 | 114 48 | (+) 31898 | -0.028444 |
| 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | 0.029083 |
| 5 5 3 5 | 26 26 1 1 | 64 110 | (-) 39040 | -0.029429 |
| 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | 0.026162 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.198329
Printed all double excitations greater than 0.025797
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.568667
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.568727 15.475860
Converged root to diff. -0.000061 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -198.732706539793526
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4759 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9549 %
Double Excitation Contribution (+/-): 0.2763 % / 1.7689 %
||T1||/||T2|| : 6.9208
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 | 39 | | 0.882006 |
| 5 3 | 2 1 | 40 | | 0.430101 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.059638 |
| 5 3 1 1 | 21 10 1 2 | 21 25 | (-) 3453 | 0.054564 |
| 5 5 1 7 | 13 5 2 1 | 41 93 | (-) 13197 | 0.029072 |
| 6 5 2 7 | 9 17 1 1 | 65 105 | (-) 14937 | 0.036537 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.197944
Printed all double excitations greater than 0.028602
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 50936
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= 1.048966
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7316745748 19.9098779717
2 0.7339303253 19.9712600655
3 0.8953312505 24.3632026512
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.569759355920212
@@ 8 2 -198.567503605412242
@@ 8 3 -198.406102680274216
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.9099 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9702 %
Double Excitation Contribution : 5.0298 %
||T1||/||T2|| : 4.3453
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | 0.685766 |
| 3 6 | 1 1 | 55 | | 0.685766 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 22 2 1 1 | 22 18 | 2453 | 0.050422 |
| 5 3 1 2 | 9 2 2 1 | 37 18 | 2468 | 0.050422 |
| 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | 0.049289 |
| 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | 0.049289 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.194905
Printed all double excitations greater than 0.044855
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.9713 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8213 %
Double Excitation Contribution : 5.1787 %
||T1||/||T2|| : 4.2790
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | 0.685084 |
| 3 6 | 1 1 | 55 | | -0.685084 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 22 2 1 1 | 22 18 | 2453 | -0.050279 |
| 5 3 1 2 | 9 2 2 1 | 37 18 | 2468 | 0.050279 |
| 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | -0.049401 |
| 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | 0.049401 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.194752
Printed all double excitations greater than 0.045513
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.3632 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7085 %
Double Excitation Contribution : 99.2915 %
||T1||/||T2|| : 0.0845
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | 0.046884 |
| 3 6 | 1 1 | 55 | | -0.046884 |
| 6 3 | 1 1 | 32 | | -0.034815 |
| 7 2 | 1 1 | 17 | | 0.034815 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | 0.582326 |
| 1 4 6 2 | 9 1 1 1 | 90 31 | 15582 | 0.265289 |
| 1 4 6 2 | 8 2 1 1 | 89 32 | 15697 | 0.268596 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | -0.582326 |
| 3 1 5 2 | 15 10 1 1 | 81 40 | 30073 | -0.268596 |
| 4 1 6 2 | 1 9 1 1 | 82 39 | 29958 | -0.265289 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.016835
Printed all double excitations greater than 0.199290
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= 0.895331
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.731467 19.904234
2 0.733723 19.965631
3 0.898971 24.462249
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= 0.898971
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.731475 19.904444
2 0.733731 19.965848
3 0.898888 24.459975
Converged root to diff. 0.000084 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -198.402546379799759
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.9044 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0325 %
Double Excitation Contribution : 4.9675 %
||T1||/||T2|| : 4.3739
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | 0.685999 |
| 3 6 | 1 1 | 55 | | 0.685999 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 22 2 1 1 | 22 18 | 2453 | 0.050202 |
| 5 3 1 2 | 9 2 2 1 | 37 18 | 2468 | 0.050202 |
| 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | 0.048979 |
| 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | 0.048979 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.194969
Printed all double excitations greater than 0.044576
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.9658 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8973 %
Double Excitation Contribution : 5.1027 %
||T1||/||T2|| : 4.3125
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | 0.685363 |
| 3 6 | 1 1 | 55 | | -0.685363 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 22 2 1 1 | 22 18 | 2453 | -0.050069 |
| 5 3 1 2 | 9 2 2 1 | 37 18 | 2468 | 0.050069 |
| 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | -0.049098 |
| 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | 0.049098 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.194831
Printed all double excitations greater than 0.045178
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.4600 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6995 %
Double Excitation Contribution : 99.3005 %
||T1||/||T2|| : 0.0839
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | 0.045986 |
| 3 6 | 1 1 | 55 | | -0.045986 |
| 6 3 | 1 1 | 32 | | -0.035343 |
| 7 2 | 1 1 | 17 | | 0.035343 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | 0.581864 |
| 1 4 6 2 | 9 1 1 1 | 90 31 | 15582 | 0.265841 |
| 1 4 6 2 | 8 2 1 1 | 89 32 | 15697 | 0.269042 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | -0.581864 |
| 3 1 5 2 | 15 10 1 1 | 81 40 | 30073 | -0.269042 |
| 4 1 6 2 | 1 9 1 1 | 82 39 | 29958 | -0.265841 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.016727
Printed all double excitations greater than 0.199299
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= 0.733731
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.731280 19.899144
2 0.733537 19.960565
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= 0.733537
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.731280 19.899134
2 0.733537 19.960554
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 -198.567897039810333
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.8991 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0911 %
Double Excitation Contribution : 4.9089 %
||T1||/||T2|| : 4.4013
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | 0.686218 |
| 3 6 | 1 1 | 55 | | 0.686218 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 22 2 1 1 | 22 18 | 2453 | 0.049991 |
| 5 3 1 2 | 9 2 2 1 | 37 18 | 2468 | 0.049991 |
| 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | 0.048684 |
| 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | 0.048684 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.195029
Printed all double excitations greater than 0.044312
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.9606 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9691 %
Double Excitation Contribution : 5.0309 %
||T1||/||T2|| : 4.3448
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | 0.685628 |
| 3 6 | 1 1 | 55 | | -0.685628 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 22 2 1 1 | 22 18 | 2453 | -0.049870 |
| 5 3 1 2 | 9 2 2 1 | 37 18 | 2468 | 0.049870 |
| 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | -0.048813 |
| 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | 0.048813 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.194904
Printed all double excitations greater than 0.044859
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.731280
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.731275 19.899017
Converged root to diff. 0.000004 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -198.570158484679041
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.8990 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0911 %
Double Excitation Contribution : 4.9089 %
||T1||/||T2|| : 4.4013
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | 0.686218 |
| 3 6 | 1 1 | 55 | | 0.686218 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 22 2 1 1 | 22 18 | 2453 | 0.049991 |
| 5 3 1 2 | 9 2 2 1 | 37 18 | 2468 | 0.049991 |
| 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | 0.048684 |
| 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | 0.048684 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.195029
Printed all double excitations greater than 0.044312
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 101788
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= 1.052405
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7187321644 19.5576970683
2 0.7346137657 19.9898574242
3 0.8995434953 24.4778236628
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.582701766373873
@@ 8 2 -198.566820165032851
@@ 8 3 -198.401890435476218
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.5577 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3035 %
Double Excitation Contribution (+/-): 0.4595 % / 1.2369 %
||T1||/||T2|| : 7.6122
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | 0.695594 |
| 3 6 | 1 1 | 55 | | 0.695594 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 17 1 1 1 | 17 1 | (-) 17 | -0.009526 |
| 5 4 1 1 | 4 1 2 1 | 32 1 | (-) 32 | -0.009526 |
| 1 4 5 1 | 15 1 1 1 | 101 1 | (-) 101 | -0.005300 |
| 2 4 6 1 | 3 1 1 1 | 116 1 | (-) 116 | -0.005300 |
| 5 3 1 2 | 22 2 1 1 | 22 18 | (-) 2453 | 0.025549 |
| 5 3 1 2 | 9 2 2 1 | 37 18 | (-) 2468 | 0.025549 |
| 5 3 1 2 | 3 4 1 1 | 3 20 | (-) 2720 | -0.006937 |
| 6 3 2 2 | 4 2 1 1 | 60 18 | (+) 2491 | 0.005299 |
| 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | 0.024955 |
| 7 3 3 2 | 4 2 1 1 | 75 18 | (+) 2506 | 0.005299 |
| 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | 0.024955 |
| 2 3 6 2 | 6 1 1 1 | 119 17 | (+) 2407 | 0.007870 |
| 2 3 6 2 | 6 1 1 1 | 119 17 | (-) 2407 | 0.008714 |
| 3 3 7 2 | 6 1 1 1 | 134 17 | (+) 2422 | 0.007870 |
| 3 3 7 2 | 6 1 1 1 | 134 17 | (-) 2422 | 0.008714 |
| 3 3 7 2 | 3 3 1 1 | 131 19 | (-) 2705 | -0.006937 |
| 5 2 1 3 | 2 3 1 1 | 2 34 | (-) 4721 | -0.008132 |
| 5 2 1 3 | 17 3 1 1 | 17 34 | (-) 4736 | -0.006020 |
| 2 2 6 3 | 5 11 1 1 | 118 42 | (-) 5981 | -0.006020 |
| 3 2 7 3 | 5 11 1 1 | 133 42 | (-) 5996 | -0.008132 |
| 1 8 5 5 | 5 5 1 1 | 91 51 | (-) 7241 | -0.006723 |
| 1 8 5 5 | 20 5 1 1 | 106 51 | (-) 7256 | -0.006723 |
| 5 7 1 6 | 12 14 1 1 | 12 68 | (-) 9593 | 0.008892 |
| 5 7 1 6 | 27 14 1 1 | 27 68 | (+) 9608 | 0.006663 |
| 5 7 1 6 | 27 14 1 1 | 27 68 | (-) 9608 | 0.007331 |
| 6 7 2 6 | 15 13 1 1 | 71 67 | (-) 9509 | 0.011724 |
| 7 7 3 6 | 15 13 1 1 | 86 67 | (-) 9524 | 0.007704 |
| 1 7 5 6 | 10 14 1 1 | 96 68 | (-) 9677 | -0.008438 |
| 1 7 5 6 | 25 14 1 1 | 111 68 | (-) 9692 | -0.006154 |
| 2 7 6 6 | 11 13 1 1 | 124 67 | (+) 9562 | 0.015997 |
| 2 7 6 6 | 12 13 1 1 | 125 67 | (+) 9563 | 0.006759 |
| 5 6 1 7 | 16 7 2 1 | 44 76 | (-) 10769 | 0.007704 |
| 6 6 2 7 | 3 7 1 1 | 59 76 | (-) 10784 | 0.011724 |
| 6 6 2 7 | 13 8 1 1 | 69 77 | (-) 10937 | -0.006154 |
| 7 6 3 7 | 13 8 1 1 | 84 77 | (-) 10952 | -0.008438 |
| 2 6 6 7 | 15 7 1 1 | 128 76 | (+) 10853 | 0.006663 |
| 2 6 6 7 | 15 7 1 1 | 128 76 | (-) 10853 | 0.007331 |
| 3 6 7 7 | 15 7 1 1 | 143 76 | (+) 10868 | 0.007323 |
| 3 6 7 7 | 15 7 1 1 | 143 76 | (-) 10868 | 0.008892 |
| 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | -0.021933 |
| 6 4 1 2 | 1 2 2 1 | 16 32 | (+) 15624 | -0.021113 |
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.015124 |
| 1 4 6 2 | 9 1 1 1 | 90 31 | (-) 15582 | -0.009001 |
| 1 4 6 2 | 8 2 1 1 | 89 32 | (-) 15697 | -0.009486 |
| 6 7 1 5 | 2 2 2 1 | 17 67 | (-) 19685 | -0.005947 |
| 5 7 2 5 | 1 2 1 1 | 31 67 | (-) 19699 | -0.005278 |
| 5 7 2 5 | 9 2 1 1 | 39 67 | (+) 19707 | 0.005671 |
| 2 7 5 5 | 15 2 1 1 | 81 67 | (-) 19749 | -0.005454 |
| 1 7 6 5 | 8 2 1 1 | 89 67 | (-) 19757 | 0.007342 |
| 5 8 2 6 | 1 2 1 1 | 31 82 | (-) 21439 | -0.005608 |
| 5 8 2 6 | 9 2 1 1 | 39 82 | (-) 21447 | -0.006971 |
| 5 8 2 6 | 11 2 1 1 | 41 82 | (-) 21449 | 0.005735 |
| 1 8 6 6 | 11 2 1 1 | 92 82 | (+) 21500 | 0.007486 |
| 1 8 6 6 | 11 2 1 1 | 92 82 | (-) 21500 | -0.005447 |
| 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | -0.021933 |
| 7 1 1 2 | 1 10 2 1 | 16 40 | (+) 30008 | -0.021113 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | -0.015124 |
| 3 1 5 2 | 15 10 1 1 | 81 40 | (-) 30073 | -0.009486 |
| 4 1 6 2 | 1 9 1 1 | 82 39 | (-) 29958 | -0.009001 |
| 7 6 1 5 | 2 2 2 1 | 17 67 | (-) 33141 | -0.005947 |
| 8 6 2 5 | 1 2 1 1 | 31 67 | (+) 33155 | 0.005671 |
| 5 6 3 5 | 20 2 1 1 | 58 67 | (-) 33182 | -0.005278 |
| 3 6 5 5 | 15 2 1 1 | 81 67 | (-) 33205 | 0.007342 |
| 1 6 7 5 | 20 2 1 1 | 109 67 | (-) 33233 | -0.005454 |
| 8 5 2 6 | 1 10 1 1 | 31 90 | (-) 35823 | -0.006971 |
| 8 5 2 6 | 3 10 1 1 | 33 90 | (-) 35825 | -0.005735 |
| 5 5 3 6 | 20 10 1 1 | 58 90 | (-) 35850 | -0.005608 |
| 4 5 6 6 | 3 10 1 1 | 84 90 | (-) 35876 | 0.005447 |
| 8 5 1 5 | 2 9 2 1 | 10 93 | (-) 46662 | -0.016490 |
| 8 5 1 5 | 4 9 2 1 | 12 93 | (-) 46664 | 0.007340 |
| 7 5 2 5 | 9 8 1 1 | 25 92 | (-) 46593 | 0.006871 |
| 7 5 2 5 | 9 9 1 1 | 25 93 | (-) 46677 | 0.009740 |
| 7 5 2 5 | 11 9 1 1 | 27 93 | (-) 46679 | 0.006239 |
| 6 5 3 5 | 11 12 1 1 | 42 96 | (+) 46946 | 0.008103 |
| 4 5 5 5 | 6 8 1 1 | 52 92 | (+) 46620 | -0.007957 |
| 4 5 5 5 | 6 8 1 1 | 52 92 | (-) 46620 | 0.011936 |
| 4 5 5 5 | 7 8 1 1 | 53 92 | (+) 46621 | -0.007313 |
| 4 5 5 5 | 7 8 1 1 | 53 92 | (-) 46621 | 0.008047 |
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.021341 |
| 4 5 5 5 | 8 9 1 1 | 54 93 | (-) 46706 | 0.008218 |
| 3 5 6 5 | 2 8 1 1 | 56 92 | (-) 46624 | 0.005480 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | (+) 46720 | -0.015997 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | 0.018554 |
| 3 5 6 5 | 15 9 1 1 | 69 93 | (+) 46721 | -0.006759 |
| 3 5 6 5 | 15 9 1 1 | 69 93 | (-) 46721 | 0.006680 |
| 2 5 7 5 | 10 8 1 1 | 79 92 | (-) 46647 | -0.018536 |
| 2 5 7 5 | 11 8 1 1 | 80 92 | (+) 46648 | -0.007323 |
| 2 5 7 5 | 12 8 1 1 | 81 92 | (-) 46649 | 0.008453 |
| 8 6 1 6 | 2 6 1 1 | 2 118 | (-) 48754 | 0.005480 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | 0.021341 |
| 8 6 1 6 | 7 7 2 1 | 15 119 | (-) 48851 | 0.008218 |
| 7 6 2 6 | 9 6 1 1 | 25 118 | (-) 48777 | -0.016490 |
| 7 6 2 6 | 11 6 1 1 | 27 118 | (-) 48779 | 0.007340 |
| 6 6 3 6 | 9 6 1 1 | 40 118 | (-) 48792 | -0.018536 |
| 6 6 3 6 | 11 6 1 1 | 42 118 | (-) 48794 | 0.008453 |
| 3 6 6 6 | 1 5 1 1 | 55 117 | (-) 48723 | 0.006871 |
| 3 6 6 6 | 1 6 1 1 | 55 118 | (-) 48807 | 0.009740 |
| 3 6 6 6 | 3 6 1 1 | 57 118 | (-) 48809 | 0.006239 |
| 3 6 6 6 | 3 9 1 1 | 57 121 | (+) 49061 | 0.008103 |
| 2 6 7 6 | 13 5 1 1 | 82 117 | (+) 48750 | -0.007957 |
| 2 6 7 6 | 13 5 1 1 | 82 117 | (-) 48750 | 0.011936 |
| 2 6 7 6 | 14 5 1 1 | 83 117 | (+) 48751 | -0.007313 |
| 2 6 7 6 | 14 5 1 1 | 83 117 | (-) 48751 | 0.008047 |
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | 0.018554 |
| 2 6 7 6 | 15 6 1 1 | 84 118 | (-) 48836 | 0.006680 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.198296
Printed all double excitations greater than 0.005210
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.9899 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2319 %
Double Excitation Contribution (+/-): 0.5059 % / 1.2622 %
||T1||/||T2|| : 7.4537
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | 0.697162 |
| 3 6 | 1 1 | 55 | | -0.697162 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 17 1 1 1 | 17 1 | (-) 17 | 0.009429 |
| 5 4 1 1 | 4 1 2 1 | 32 1 | (-) 32 | -0.009429 |
| 5 3 1 2 | 22 2 1 1 | 22 18 | (-) 2453 | -0.025724 |
| 5 3 1 2 | 9 2 2 1 | 37 18 | (-) 2468 | 0.025724 |
| 5 3 1 2 | 3 4 1 1 | 3 20 | (-) 2720 | -0.006934 |
| 6 3 2 2 | 4 2 1 1 | 60 18 | (+) 2491 | -0.005879 |
| 6 3 2 2 | 4 2 1 1 | 60 18 | (-) 2491 | -0.005446 |
| 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | -0.025134 |
| 7 3 3 2 | 4 2 1 1 | 75 18 | (+) 2506 | 0.005879 |
| 7 3 3 2 | 4 2 1 1 | 75 18 | (-) 2506 | 0.005446 |
| 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | 0.025134 |
| 2 3 6 2 | 6 1 1 1 | 119 17 | (+) 2407 | -0.008466 |
| 2 3 6 2 | 6 1 1 1 | 119 17 | (-) 2407 | -0.009627 |
| 3 3 7 2 | 6 1 1 1 | 134 17 | (+) 2422 | 0.008466 |
| 3 3 7 2 | 6 1 1 1 | 134 17 | (-) 2422 | 0.009627 |
| 3 3 7 2 | 3 3 1 1 | 131 19 | (-) 2705 | 0.006934 |
| 5 2 1 3 | 2 3 1 1 | 2 34 | (-) 4721 | 0.008386 |
| 5 2 1 3 | 17 3 1 1 | 17 34 | (-) 4736 | -0.006138 |
| 2 2 6 3 | 5 11 1 1 | 118 42 | (-) 5981 | 0.006138 |
| 3 2 7 3 | 5 11 1 1 | 133 42 | (-) 5996 | -0.008386 |
| 1 8 5 5 | 5 5 1 1 | 91 51 | (-) 7241 | 0.007154 |
| 1 8 5 5 | 20 5 1 1 | 106 51 | (-) 7256 | -0.007154 |
| 5 7 1 6 | 12 14 1 1 | 12 68 | (-) 9593 | -0.009045 |
| 5 7 1 6 | 27 14 1 1 | 27 68 | (+) 9608 | 0.007284 |
| 5 7 1 6 | 27 14 1 1 | 27 68 | (-) 9608 | 0.007311 |
| 6 7 2 6 | 15 13 1 1 | 71 67 | (-) 9509 | -0.014391 |
| 7 7 3 6 | 15 13 1 1 | 86 67 | (-) 9524 | 0.009265 |
| 1 7 5 6 | 10 14 1 1 | 96 68 | (-) 9677 | 0.008688 |
| 1 7 5 6 | 25 14 1 1 | 111 68 | (-) 9692 | -0.005883 |
| 2 7 6 6 | 11 13 1 1 | 124 67 | (+) 9562 | 0.016905 |
| 2 7 6 6 | 12 13 1 1 | 125 67 | (+) 9563 | 0.007477 |
| 5 6 1 7 | 16 7 2 1 | 44 76 | (-) 10769 | -0.009265 |
| 6 6 2 7 | 3 7 1 1 | 59 76 | (-) 10784 | 0.014391 |
| 6 6 2 7 | 13 8 1 1 | 69 77 | (-) 10937 | 0.005883 |
| 7 6 3 7 | 13 8 1 1 | 84 77 | (-) 10952 | -0.008688 |
| 2 6 6 7 | 15 7 1 1 | 128 76 | (+) 10853 | -0.007284 |
| 2 6 6 7 | 15 7 1 1 | 128 76 | (-) 10853 | -0.007311 |
| 3 6 7 7 | 15 7 1 1 | 143 76 | (+) 10868 | 0.007454 |
| 3 6 7 7 | 15 7 1 1 | 143 76 | (-) 10868 | 0.009045 |
| 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | 0.021970 |
| 6 4 1 2 | 1 2 2 1 | 16 32 | (+) 15624 | 0.021094 |
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.006113 |
| 6 7 1 5 | 2 2 2 1 | 17 67 | (-) 19685 | -0.006161 |
| 5 7 2 5 | 1 2 1 1 | 31 67 | (-) 19699 | -0.005357 |
| 5 7 2 5 | 9 2 1 1 | 39 67 | (+) 19707 | 0.005764 |
| 5 7 2 5 | 11 2 1 1 | 41 67 | (-) 19709 | 0.005357 |
| 1 7 6 5 | 8 2 1 1 | 89 67 | (-) 19757 | 0.007788 |
| 5 8 2 6 | 1 2 1 1 | 31 82 | (-) 21439 | 0.005736 |
| 5 8 2 6 | 9 2 1 1 | 39 82 | (-) 21447 | 0.006106 |
| 5 8 2 6 | 11 2 1 1 | 41 82 | (-) 21449 | -0.005736 |
| 1 8 6 6 | 8 2 1 1 | 89 82 | (+) 21497 | 0.010811 |
| 1 8 6 6 | 8 2 1 1 | 89 82 | (-) 21497 | -0.006009 |
| 1 8 6 6 | 9 2 1 1 | 90 82 | (+) 21498 | 0.010353 |
| 1 8 6 6 | 9 2 1 1 | 90 82 | (-) 21498 | -0.008901 |
| 1 8 6 6 | 8 3 1 1 | 89 83 | (+) 21613 | -0.006630 |
| 1 8 6 6 | 8 3 1 1 | 89 83 | (-) 21613 | 0.006277 |
| 1 8 6 6 | 9 3 1 1 | 90 83 | (+) 21614 | -0.005692 |
| 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | -0.021970 |
| 7 1 1 2 | 1 10 2 1 | 16 40 | (+) 30008 | -0.021094 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | 0.006113 |
| 7 6 1 5 | 2 2 2 1 | 17 67 | (-) 33141 | 0.006161 |
| 8 6 2 5 | 1 2 1 1 | 31 67 | (+) 33155 | -0.005764 |
| 8 6 2 5 | 3 2 1 1 | 33 67 | (-) 33157 | 0.005357 |
| 5 6 3 5 | 20 2 1 1 | 58 67 | (-) 33182 | 0.005357 |
| 3 6 5 5 | 15 2 1 1 | 81 67 | (-) 33205 | -0.007788 |
| 8 5 2 6 | 1 10 1 1 | 31 90 | (-) 35823 | -0.006106 |
| 8 5 2 6 | 3 10 1 1 | 33 90 | (-) 35825 | -0.005736 |
| 5 5 3 6 | 20 10 1 1 | 58 90 | (-) 35850 | -0.005736 |
| 3 5 5 6 | 15 10 1 1 | 81 90 | (-) 35873 | 0.006009 |
| 3 5 5 6 | 15 11 1 1 | 81 91 | (-) 35989 | -0.006277 |
| 4 5 6 6 | 1 10 1 1 | 82 90 | (-) 35874 | 0.008901 |
| 8 5 1 5 | 2 9 2 1 | 10 93 | (-) 46662 | 0.016451 |
| 8 5 1 5 | 4 9 2 1 | 12 93 | (-) 46664 | -0.007335 |
| 7 5 2 5 | 9 8 1 1 | 25 92 | (-) 46593 | -0.006941 |
| 7 5 2 5 | 9 9 1 1 | 25 93 | (-) 46677 | -0.009885 |
| 7 5 2 5 | 11 9 1 1 | 27 93 | (-) 46679 | -0.006358 |
| 6 5 3 5 | 11 12 1 1 | 42 96 | (+) 46946 | -0.008228 |
| 4 5 5 5 | 6 8 1 1 | 52 92 | (+) 46620 | 0.007931 |
| 4 5 5 5 | 6 8 1 1 | 52 92 | (-) 46620 | -0.012177 |
| 4 5 5 5 | 7 8 1 1 | 53 92 | (+) 46621 | 0.007277 |
| 4 5 5 5 | 7 8 1 1 | 53 92 | (-) 46621 | -0.007971 |
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | -0.021805 |
| 4 5 5 5 | 8 9 1 1 | 54 93 | (-) 46706 | -0.008311 |
| 3 5 6 5 | 2 8 1 1 | 56 92 | (-) 46624 | -0.005478 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | (+) 46720 | 0.016905 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | -0.019095 |
| 3 5 6 5 | 15 9 1 1 | 69 93 | (+) 46721 | 0.007477 |
| 3 5 6 5 | 15 9 1 1 | 69 93 | (-) 46721 | -0.006408 |
| 2 5 7 5 | 10 8 1 1 | 79 92 | (-) 46647 | 0.021577 |
| 2 5 7 5 | 11 8 1 1 | 80 92 | (+) 46648 | 0.007454 |
| 2 5 7 5 | 12 8 1 1 | 81 92 | (-) 46649 | -0.008707 |
| 8 6 1 6 | 2 6 1 1 | 2 118 | (-) 48754 | 0.005478 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | 0.021805 |
| 8 6 1 6 | 7 7 2 1 | 15 119 | (-) 48851 | 0.008311 |
| 7 6 2 6 | 9 6 1 1 | 25 118 | (-) 48777 | -0.016451 |
| 7 6 2 6 | 11 6 1 1 | 27 118 | (-) 48779 | 0.007335 |
| 6 6 3 6 | 9 6 1 1 | 40 118 | (-) 48792 | -0.021577 |
| 6 6 3 6 | 11 6 1 1 | 42 118 | (-) 48794 | 0.008707 |
| 3 6 6 6 | 1 5 1 1 | 55 117 | (-) 48723 | 0.006941 |
| 3 6 6 6 | 1 6 1 1 | 55 118 | (-) 48807 | 0.009885 |
| 3 6 6 6 | 3 6 1 1 | 57 118 | (-) 48809 | 0.006358 |
| 3 6 6 6 | 3 9 1 1 | 57 121 | (+) 49061 | 0.008228 |
| 2 6 7 6 | 13 5 1 1 | 82 117 | (+) 48750 | -0.007931 |
| 2 6 7 6 | 13 5 1 1 | 82 117 | (-) 48750 | 0.012177 |
| 2 6 7 6 | 14 5 1 1 | 83 117 | (+) 48751 | -0.007277 |
| 2 6 7 6 | 14 5 1 1 | 83 117 | (-) 48751 | 0.007971 |
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | 0.019095 |
| 2 6 7 6 | 15 6 1 1 | 84 118 | (-) 48836 | 0.006408 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9928
Printed all single excitations greater than 0.198224
Printed all double excitations greater than 0.005319
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.4778 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.4574 %
Double Excitation Contribution (+/-): 0.3573 % / 97.1854 %
||T1||/||T2|| : 0.1587
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | 0.078326 |
| 3 6 | 1 1 | 55 | | 0.078326 |
| 6 3 | 1 1 | 32 | | -0.074580 |
| 7 2 | 1 1 | 17 | | -0.074580 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | 0.576379 |
| 1 4 6 2 | 9 1 1 1 | 90 31 | (-) 15582 | 0.261040 |
| 1 4 6 2 | 8 2 1 1 | 89 32 | (-) 15697 | 0.265335 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | 0.576379 |
| 3 1 5 2 | 15 10 1 1 | 81 40 | (-) 30073 | 0.265335 |
| 4 1 6 2 | 1 9 1 1 | 82 39 | (-) 29958 | 0.261040 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.031352
Printed all double excitations greater than 0.197527
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= 0.899543
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.718504 19.551477
2 0.734403 19.984129
3 0.903146 24.575858
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= 0.903146
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.718518 19.551861
2 0.734418 19.984534
3 0.903065 24.573643
Converged root to diff. 0.000081 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -198.398369137147625
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.5519 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3267 %
Double Excitation Contribution (+/-): 0.4540 % / 1.2193 %
||T1||/||T2|| : 7.6656
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | 0.695683 |
| 3 6 | 1 1 | 55 | | 0.695683 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 17 1 1 1 | 17 1 | (-) 17 | -0.009504 |
| 5 4 1 1 | 4 1 2 1 | 32 1 | (-) 32 | -0.009504 |
| 1 4 5 1 | 15 1 1 1 | 101 1 | (-) 101 | -0.005297 |
| 2 4 6 1 | 3 1 1 1 | 116 1 | (-) 116 | -0.005297 |
| 5 3 1 2 | 22 2 1 1 | 22 18 | (-) 2453 | 0.025441 |
| 5 3 1 2 | 9 2 2 1 | 37 18 | (-) 2468 | 0.025441 |
| 5 3 1 2 | 3 4 1 1 | 3 20 | (-) 2720 | -0.006936 |
| 6 3 2 2 | 4 2 1 1 | 60 18 | (+) 2491 | 0.005258 |
| 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | 0.024801 |
| 7 3 3 2 | 4 2 1 1 | 75 18 | (+) 2506 | 0.005258 |
| 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | 0.024801 |
| 2 3 6 2 | 6 1 1 1 | 119 17 | (+) 2407 | 0.007781 |
| 2 3 6 2 | 6 1 1 1 | 119 17 | (-) 2407 | 0.008629 |
| 3 3 7 2 | 6 1 1 1 | 134 17 | (+) 2422 | 0.007781 |
| 3 3 7 2 | 6 1 1 1 | 134 17 | (-) 2422 | 0.008629 |
| 3 3 7 2 | 3 3 1 1 | 131 19 | (-) 2705 | -0.006936 |
| 5 2 1 3 | 2 3 1 1 | 2 34 | (-) 4721 | -0.008085 |
| 5 2 1 3 | 17 3 1 1 | 17 34 | (-) 4736 | -0.005975 |
| 2 2 6 3 | 5 11 1 1 | 118 42 | (-) 5981 | -0.005975 |
| 3 2 7 3 | 5 11 1 1 | 133 42 | (-) 5996 | -0.008085 |
| 1 8 5 5 | 5 5 1 1 | 91 51 | (-) 7241 | -0.006687 |
| 1 8 5 5 | 20 5 1 1 | 106 51 | (-) 7256 | -0.006687 |
| 5 7 1 6 | 12 14 1 1 | 12 68 | (-) 9593 | 0.008861 |
| 5 7 1 6 | 27 14 1 1 | 27 68 | (+) 9608 | 0.006636 |
| 5 7 1 6 | 27 14 1 1 | 27 68 | (-) 9608 | 0.007302 |
| 6 7 2 6 | 15 13 1 1 | 71 67 | (-) 9509 | 0.011596 |
| 7 7 3 6 | 15 13 1 1 | 86 67 | (-) 9524 | 0.007595 |
| 1 7 5 6 | 10 14 1 1 | 96 68 | (-) 9677 | -0.008428 |
| 1 7 5 6 | 25 14 1 1 | 111 68 | (-) 9692 | -0.006149 |
| 2 7 6 6 | 11 13 1 1 | 124 67 | (+) 9562 | 0.015757 |
| 2 7 6 6 | 12 13 1 1 | 125 67 | (+) 9563 | 0.006741 |
| 5 6 1 7 | 16 7 2 1 | 44 76 | (-) 10769 | 0.007595 |
| 6 6 2 7 | 3 7 1 1 | 59 76 | (-) 10784 | 0.011596 |
| 6 6 2 7 | 13 8 1 1 | 69 77 | (-) 10937 | -0.006149 |
| 7 6 3 7 | 13 8 1 1 | 84 77 | (-) 10952 | -0.008428 |
| 2 6 6 7 | 15 7 1 1 | 128 76 | (+) 10853 | 0.006636 |
| 2 6 6 7 | 15 7 1 1 | 128 76 | (-) 10853 | 0.007302 |
| 3 6 7 7 | 15 7 1 1 | 143 76 | (+) 10868 | 0.007309 |
| 3 6 7 7 | 15 7 1 1 | 143 76 | (-) 10868 | 0.008861 |
| 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | -0.021785 |
| 6 4 1 2 | 1 2 2 1 | 16 32 | (+) 15624 | -0.021013 |
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.014783 |
| 1 4 6 2 | 9 1 1 1 | 90 31 | (-) 15582 | -0.008835 |
| 1 4 6 2 | 8 2 1 1 | 89 32 | (-) 15697 | -0.009315 |
| 6 7 1 5 | 2 2 2 1 | 17 67 | (-) 19685 | -0.005933 |
| 5 7 2 5 | 1 2 1 1 | 31 67 | (-) 19699 | -0.005263 |
| 5 7 2 5 | 9 2 1 1 | 39 67 | (+) 19707 | 0.005632 |
| 2 7 5 5 | 15 2 1 1 | 81 67 | (-) 19749 | -0.005440 |
| 1 7 6 5 | 8 2 1 1 | 89 67 | (-) 19757 | 0.007297 |
| 5 8 2 6 | 1 2 1 1 | 31 82 | (-) 21439 | -0.005584 |
| 5 8 2 6 | 9 2 1 1 | 39 82 | (-) 21447 | -0.006888 |
| 5 8 2 6 | 11 2 1 1 | 41 82 | (-) 21449 | 0.005707 |
| 1 8 6 6 | 11 2 1 1 | 92 82 | (+) 21500 | 0.007453 |
| 1 8 6 6 | 11 2 1 1 | 92 82 | (-) 21500 | -0.005427 |
| 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | -0.021785 |
| 7 1 1 2 | 1 10 2 1 | 16 40 | (+) 30008 | -0.021013 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | -0.014783 |
| 3 1 5 2 | 15 10 1 1 | 81 40 | (-) 30073 | -0.009315 |
| 4 1 6 2 | 1 9 1 1 | 82 39 | (-) 29958 | -0.008835 |
| 7 6 1 5 | 2 2 2 1 | 17 67 | (-) 33141 | -0.005933 |
| 8 6 2 5 | 1 2 1 1 | 31 67 | (+) 33155 | 0.005632 |
| 5 6 3 5 | 20 2 1 1 | 58 67 | (-) 33182 | -0.005263 |
| 3 6 5 5 | 15 2 1 1 | 81 67 | (-) 33205 | 0.007297 |
| 1 6 7 5 | 20 2 1 1 | 109 67 | (-) 33233 | -0.005440 |
| 8 5 2 6 | 1 10 1 1 | 31 90 | (-) 35823 | -0.006888 |
| 8 5 2 6 | 3 10 1 1 | 33 90 | (-) 35825 | -0.005707 |
| 5 5 3 6 | 20 10 1 1 | 58 90 | (-) 35850 | -0.005584 |
| 4 5 6 6 | 3 10 1 1 | 84 90 | (-) 35876 | 0.005427 |
| 8 5 1 5 | 2 9 2 1 | 10 93 | (-) 46662 | -0.016298 |
| 8 5 1 5 | 4 9 2 1 | 12 93 | (-) 46664 | 0.007328 |
| 7 5 2 5 | 9 8 1 1 | 25 92 | (-) 46593 | 0.006837 |
| 7 5 2 5 | 9 9 1 1 | 25 93 | (-) 46677 | 0.009716 |
| 7 5 2 5 | 11 9 1 1 | 27 93 | (-) 46679 | 0.006219 |
| 6 5 3 5 | 11 12 1 1 | 42 96 | (+) 46946 | 0.008091 |
| 4 5 5 5 | 6 8 1 1 | 52 92 | (+) 46620 | -0.007857 |
| 4 5 5 5 | 6 8 1 1 | 52 92 | (-) 46620 | 0.011817 |
| 4 5 5 5 | 7 8 1 1 | 53 92 | (+) 46621 | -0.007263 |
| 4 5 5 5 | 7 8 1 1 | 53 92 | (-) 46621 | 0.007991 |
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.021119 |
| 4 5 5 5 | 8 9 1 1 | 54 93 | (-) 46706 | 0.008205 |
| 3 5 6 5 | 2 8 1 1 | 56 92 | (-) 46624 | 0.005474 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | (+) 46720 | -0.015757 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | 0.018340 |
| 3 5 6 5 | 15 9 1 1 | 69 93 | (+) 46721 | -0.006741 |
| 3 5 6 5 | 15 9 1 1 | 69 93 | (-) 46721 | 0.006670 |
| 2 5 7 5 | 10 8 1 1 | 79 92 | (-) 46647 | -0.018339 |
| 2 5 7 5 | 11 8 1 1 | 80 92 | (+) 46648 | -0.007309 |
| 2 5 7 5 | 12 8 1 1 | 81 92 | (-) 46649 | 0.008441 |
| 8 6 1 6 | 2 6 1 1 | 2 118 | (-) 48754 | 0.005474 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | 0.021119 |
| 8 6 1 6 | 7 7 2 1 | 15 119 | (-) 48851 | 0.008205 |
| 7 6 2 6 | 9 6 1 1 | 25 118 | (-) 48777 | -0.016298 |
| 7 6 2 6 | 11 6 1 1 | 27 118 | (-) 48779 | 0.007328 |
| 6 6 3 6 | 9 6 1 1 | 40 118 | (-) 48792 | -0.018339 |
| 6 6 3 6 | 11 6 1 1 | 42 118 | (-) 48794 | 0.008441 |
| 3 6 6 6 | 1 5 1 1 | 55 117 | (-) 48723 | 0.006837 |
| 3 6 6 6 | 1 6 1 1 | 55 118 | (-) 48807 | 0.009716 |
| 3 6 6 6 | 3 6 1 1 | 57 118 | (-) 48809 | 0.006219 |
| 3 6 6 6 | 3 9 1 1 | 57 121 | (+) 49061 | 0.008091 |
| 2 6 7 6 | 13 5 1 1 | 82 117 | (+) 48750 | -0.007857 |
| 2 6 7 6 | 13 5 1 1 | 82 117 | (-) 48750 | 0.011817 |
| 2 6 7 6 | 14 5 1 1 | 83 117 | (+) 48751 | -0.007263 |
| 2 6 7 6 | 14 5 1 1 | 83 117 | (-) 48751 | 0.007991 |
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | 0.018340 |
| 2 6 7 6 | 15 6 1 1 | 84 118 | (-) 48836 | 0.006670 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.198320
Printed all double excitations greater than 0.005174
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.9845 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2563 %
Double Excitation Contribution (+/-): 0.4983 % / 1.2453 %
||T1||/||T2|| : 7.5067
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | 0.697257 |
| 3 6 | 1 1 | 55 | | -0.697257 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 17 1 1 1 | 17 1 | (-) 17 | 0.009411 |
| 5 4 1 1 | 4 1 2 1 | 32 1 | (-) 32 | -0.009411 |
| 5 3 1 2 | 22 2 1 1 | 22 18 | (-) 2453 | -0.025607 |
| 5 3 1 2 | 9 2 2 1 | 37 18 | (-) 2468 | 0.025607 |
| 5 3 1 2 | 3 4 1 1 | 3 20 | (-) 2720 | -0.006932 |
| 6 3 2 2 | 4 2 1 1 | 60 18 | (+) 2491 | -0.005840 |
| 6 3 2 2 | 4 2 1 1 | 60 18 | (-) 2491 | -0.005409 |
| 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | -0.024970 |
| 7 3 3 2 | 4 2 1 1 | 75 18 | (+) 2506 | 0.005840 |
| 7 3 3 2 | 4 2 1 1 | 75 18 | (-) 2506 | 0.005409 |
| 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | 0.024970 |
| 2 3 6 2 | 6 1 1 1 | 119 17 | (+) 2407 | -0.008379 |
| 2 3 6 2 | 6 1 1 1 | 119 17 | (-) 2407 | -0.009538 |
| 3 3 7 2 | 6 1 1 1 | 134 17 | (+) 2422 | 0.008379 |
| 3 3 7 2 | 6 1 1 1 | 134 17 | (-) 2422 | 0.009538 |
| 3 3 7 2 | 3 3 1 1 | 131 19 | (-) 2705 | 0.006932 |
| 5 2 1 3 | 2 3 1 1 | 2 34 | (-) 4721 | 0.008340 |
| 5 2 1 3 | 17 3 1 1 | 17 34 | (-) 4736 | -0.006094 |
| 2 2 6 3 | 5 11 1 1 | 118 42 | (-) 5981 | 0.006094 |
| 3 2 7 3 | 5 11 1 1 | 133 42 | (-) 5996 | -0.008340 |
| 1 8 5 5 | 5 5 1 1 | 91 51 | (-) 7241 | 0.007113 |
| 1 8 5 5 | 20 5 1 1 | 106 51 | (-) 7256 | -0.007113 |
| 5 7 1 6 | 12 14 1 1 | 12 68 | (-) 9593 | -0.009012 |
| 5 7 1 6 | 27 14 1 1 | 27 68 | (+) 9608 | 0.007252 |
| 5 7 1 6 | 27 14 1 1 | 27 68 | (-) 9608 | 0.007282 |
| 6 7 2 6 | 15 13 1 1 | 71 67 | (-) 9509 | -0.014258 |
| 7 7 3 6 | 15 13 1 1 | 86 67 | (-) 9524 | 0.009149 |
| 1 7 5 6 | 10 14 1 1 | 96 68 | (-) 9677 | 0.008678 |
| 1 7 5 6 | 25 14 1 1 | 111 68 | (-) 9692 | -0.005877 |
| 2 7 6 6 | 11 13 1 1 | 124 67 | (+) 9562 | 0.016650 |
| 2 7 6 6 | 12 13 1 1 | 125 67 | (+) 9563 | 0.007454 |
| 5 6 1 7 | 16 7 2 1 | 44 76 | (-) 10769 | -0.009149 |
| 6 6 2 7 | 3 7 1 1 | 59 76 | (-) 10784 | 0.014258 |
| 6 6 2 7 | 13 8 1 1 | 69 77 | (-) 10937 | 0.005877 |
| 7 6 3 7 | 13 8 1 1 | 84 77 | (-) 10952 | -0.008678 |
| 2 6 6 7 | 15 7 1 1 | 128 76 | (+) 10853 | -0.007252 |
| 2 6 6 7 | 15 7 1 1 | 128 76 | (-) 10853 | -0.007282 |
| 3 6 7 7 | 15 7 1 1 | 143 76 | (+) 10868 | 0.007438 |
| 3 6 7 7 | 15 7 1 1 | 143 76 | (-) 10868 | 0.009012 |
| 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | 0.021815 |
| 6 4 1 2 | 1 2 2 1 | 16 32 | (+) 15624 | 0.020989 |
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.005900 |
| 6 7 1 5 | 2 2 2 1 | 17 67 | (-) 19685 | -0.006147 |
| 5 7 2 5 | 1 2 1 1 | 31 67 | (-) 19699 | -0.005341 |
| 5 7 2 5 | 9 2 1 1 | 39 67 | (+) 19707 | 0.005723 |
| 5 7 2 5 | 11 2 1 1 | 41 67 | (-) 19709 | 0.005341 |
| 1 7 6 5 | 8 2 1 1 | 89 67 | (-) 19757 | 0.007733 |
| 5 8 2 6 | 1 2 1 1 | 31 82 | (-) 21439 | 0.005715 |
| 5 8 2 6 | 9 2 1 1 | 39 82 | (-) 21447 | 0.006022 |
| 5 8 2 6 | 11 2 1 1 | 41 82 | (-) 21449 | -0.005715 |
| 1 8 6 6 | 8 2 1 1 | 89 82 | (+) 21497 | 0.010414 |
| 1 8 6 6 | 8 2 1 1 | 89 82 | (-) 21497 | -0.005814 |
| 1 8 6 6 | 9 2 1 1 | 90 82 | (+) 21498 | 0.010096 |
| 1 8 6 6 | 9 2 1 1 | 90 82 | (-) 21498 | -0.008750 |
| 1 8 6 6 | 8 3 1 1 | 89 83 | (+) 21613 | -0.006472 |
| 1 8 6 6 | 8 3 1 1 | 89 83 | (-) 21613 | 0.006165 |
| 1 8 6 6 | 9 3 1 1 | 90 83 | (+) 21614 | -0.005594 |
| 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | -0.021815 |
| 7 1 1 2 | 1 10 2 1 | 16 40 | (+) 30008 | -0.020989 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | 0.005900 |
| 7 6 1 5 | 2 2 2 1 | 17 67 | (-) 33141 | 0.006147 |
| 8 6 2 5 | 1 2 1 1 | 31 67 | (+) 33155 | -0.005723 |
| 8 6 2 5 | 3 2 1 1 | 33 67 | (-) 33157 | 0.005341 |
| 5 6 3 5 | 20 2 1 1 | 58 67 | (-) 33182 | 0.005341 |
| 3 6 5 5 | 15 2 1 1 | 81 67 | (-) 33205 | -0.007733 |
| 8 5 2 6 | 1 10 1 1 | 31 90 | (-) 35823 | -0.006022 |
| 8 5 2 6 | 3 10 1 1 | 33 90 | (-) 35825 | -0.005715 |
| 5 5 3 6 | 20 10 1 1 | 58 90 | (-) 35850 | -0.005715 |
| 3 5 5 6 | 15 10 1 1 | 81 90 | (-) 35873 | 0.005814 |
| 3 5 5 6 | 15 11 1 1 | 81 91 | (-) 35989 | -0.006165 |
| 4 5 6 6 | 1 10 1 1 | 82 90 | (-) 35874 | 0.008750 |
| 8 5 1 5 | 2 9 2 1 | 10 93 | (-) 46662 | 0.016261 |
| 8 5 1 5 | 4 9 2 1 | 12 93 | (-) 46664 | -0.007324 |
| 7 5 2 5 | 9 8 1 1 | 25 92 | (-) 46593 | -0.006906 |
| 7 5 2 5 | 9 9 1 1 | 25 93 | (-) 46677 | -0.009856 |
| 7 5 2 5 | 11 9 1 1 | 27 93 | (-) 46679 | -0.006337 |
| 6 5 3 5 | 11 12 1 1 | 42 96 | (+) 46946 | -0.008214 |
| 4 5 5 5 | 6 8 1 1 | 52 92 | (+) 46620 | 0.007827 |
| 4 5 5 5 | 6 8 1 1 | 52 92 | (-) 46620 | -0.012053 |
| 4 5 5 5 | 7 8 1 1 | 53 92 | (+) 46621 | 0.007229 |
| 4 5 5 5 | 7 8 1 1 | 53 92 | (-) 46621 | -0.007915 |
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | -0.021574 |
| 4 5 5 5 | 8 9 1 1 | 54 93 | (-) 46706 | -0.008298 |
| 3 5 6 5 | 2 8 1 1 | 56 92 | (-) 46624 | -0.005472 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | (+) 46720 | 0.016650 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | -0.018874 |
| 3 5 6 5 | 15 9 1 1 | 69 93 | (+) 46721 | 0.007454 |
| 3 5 6 5 | 15 9 1 1 | 69 93 | (-) 46721 | -0.006397 |
| 2 5 7 5 | 10 8 1 1 | 79 92 | (-) 46647 | 0.021370 |
| 2 5 7 5 | 11 8 1 1 | 80 92 | (+) 46648 | 0.007438 |
| 2 5 7 5 | 12 8 1 1 | 81 92 | (-) 46649 | -0.008695 |
| 8 6 1 6 | 2 6 1 1 | 2 118 | (-) 48754 | 0.005472 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | 0.021574 |
| 8 6 1 6 | 7 7 2 1 | 15 119 | (-) 48851 | 0.008298 |
| 7 6 2 6 | 9 6 1 1 | 25 118 | (-) 48777 | -0.016261 |
| 7 6 2 6 | 11 6 1 1 | 27 118 | (-) 48779 | 0.007324 |
| 6 6 3 6 | 9 6 1 1 | 40 118 | (-) 48792 | -0.021370 |
| 6 6 3 6 | 11 6 1 1 | 42 118 | (-) 48794 | 0.008695 |
| 3 6 6 6 | 1 5 1 1 | 55 117 | (-) 48723 | 0.006906 |
| 3 6 6 6 | 1 6 1 1 | 55 118 | (-) 48807 | 0.009856 |
| 3 6 6 6 | 3 6 1 1 | 57 118 | (-) 48809 | 0.006337 |
| 3 6 6 6 | 3 9 1 1 | 57 121 | (+) 49061 | 0.008214 |
| 2 6 7 6 | 13 5 1 1 | 82 117 | (+) 48750 | -0.007827 |
| 2 6 7 6 | 13 5 1 1 | 82 117 | (-) 48750 | 0.012053 |
| 2 6 7 6 | 14 5 1 1 | 83 117 | (+) 48751 | -0.007229 |
| 2 6 7 6 | 14 5 1 1 | 83 117 | (-) 48751 | 0.007915 |
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | 0.018874 |
| 2 6 7 6 | 15 6 1 1 | 84 118 | (-) 48836 | 0.006397 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9928
Printed all single excitations greater than 0.198249
Printed all double excitations greater than 0.005282
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.5736 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.4531 %
Double Excitation Contribution (+/-): 0.3552 % / 97.1917 %
||T1||/||T2|| : 0.1586
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | 0.076938 |
| 3 6 | 1 1 | 55 | | 0.076938 |
| 6 3 | 1 1 | 32 | | -0.075837 |
| 7 2 | 1 1 | 17 | | -0.075837 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | 0.575953 |
| 1 4 6 2 | 9 1 1 1 | 90 31 | (-) 15582 | 0.261592 |
| 1 4 6 2 | 8 2 1 1 | 89 32 | (-) 15697 | 0.265777 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | 0.575953 |
| 3 1 5 2 | 15 10 1 1 | 81 40 | (-) 30073 | 0.265777 |
| 4 1 6 2 | 1 9 1 1 | 82 39 | (-) 29958 | 0.261592 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.031325
Printed all double excitations greater than 0.197532
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= 0.734418
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.718294 19.545776
2 0.734208 19.978825
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= 0.734208
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.718293 19.545756
2 0.734208 19.978804
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -198.567226364726508
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.5458 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3489 %
Double Excitation Contribution (+/-): 0.4486 % / 1.2025 %
||T1||/||T2|| : 7.7179
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | 0.695764 |
| 3 6 | 1 1 | 55 | | 0.695764 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 17 1 1 1 | 17 1 | (-) 17 | -0.009482 |
| 5 4 1 1 | 4 1 2 1 | 32 1 | (-) 32 | -0.009482 |
| 1 4 5 1 | 15 1 1 1 | 101 1 | (-) 101 | -0.005294 |
| 2 4 6 1 | 3 1 1 1 | 116 1 | (-) 116 | -0.005294 |
| 5 3 1 2 | 22 2 1 1 | 22 18 | (-) 2453 | 0.025331 |
| 5 3 1 2 | 9 2 2 1 | 37 18 | (-) 2468 | 0.025331 |
| 5 3 1 2 | 3 4 1 1 | 3 20 | (-) 2720 | -0.006935 |
| 6 3 2 2 | 4 2 1 1 | 60 18 | (+) 2491 | 0.005216 |
| 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | 0.024649 |
| 7 3 3 2 | 4 2 1 1 | 75 18 | (+) 2506 | 0.005216 |
| 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | 0.024649 |
| 2 3 6 2 | 6 1 1 1 | 119 17 | (+) 2407 | 0.007693 |
| 2 3 6 2 | 6 1 1 1 | 119 17 | (-) 2407 | 0.008541 |
| 3 3 7 2 | 6 1 1 1 | 134 17 | (+) 2422 | 0.007693 |
| 3 3 7 2 | 6 1 1 1 | 134 17 | (-) 2422 | 0.008541 |
| 3 3 7 2 | 3 3 1 1 | 131 19 | (-) 2705 | -0.006935 |
| 5 2 1 3 | 2 3 1 1 | 2 34 | (-) 4721 | -0.008039 |
| 5 2 1 3 | 17 3 1 1 | 17 34 | (-) 4736 | -0.005930 |
| 2 2 6 3 | 5 11 1 1 | 118 42 | (-) 5981 | -0.005930 |
| 3 2 7 3 | 5 11 1 1 | 133 42 | (-) 5996 | -0.008039 |
| 1 8 5 5 | 5 5 1 1 | 91 51 | (-) 7241 | -0.006650 |
| 1 8 5 5 | 20 5 1 1 | 106 51 | (-) 7256 | -0.006650 |
| 5 7 1 6 | 12 14 1 1 | 12 68 | (-) 9593 | 0.008829 |
| 5 7 1 6 | 27 14 1 1 | 27 68 | (+) 9608 | 0.006607 |
| 5 7 1 6 | 27 14 1 1 | 27 68 | (-) 9608 | 0.007271 |
| 6 7 2 6 | 15 13 1 1 | 71 67 | (-) 9509 | 0.011473 |
| 7 7 3 6 | 15 13 1 1 | 86 67 | (-) 9524 | 0.007489 |
| 1 7 5 6 | 10 14 1 1 | 96 68 | (-) 9677 | -0.008418 |
| 1 7 5 6 | 25 14 1 1 | 111 68 | (-) 9692 | -0.006145 |
| 2 7 6 6 | 11 13 1 1 | 124 67 | (+) 9562 | 0.015529 |
| 2 7 6 6 | 12 13 1 1 | 125 67 | (+) 9563 | 0.006722 |
| 5 6 1 7 | 16 7 2 1 | 44 76 | (-) 10769 | 0.007489 |
| 6 6 2 7 | 3 7 1 1 | 59 76 | (-) 10784 | 0.011473 |
| 6 6 2 7 | 13 8 1 1 | 69 77 | (-) 10937 | -0.006145 |
| 7 6 3 7 | 13 8 1 1 | 84 77 | (-) 10952 | -0.008418 |
| 2 6 6 7 | 15 7 1 1 | 128 76 | (+) 10853 | 0.006607 |
| 2 6 6 7 | 15 7 1 1 | 128 76 | (-) 10853 | 0.007271 |
| 3 6 7 7 | 15 7 1 1 | 143 76 | (+) 10868 | 0.007293 |
| 3 6 7 7 | 15 7 1 1 | 143 76 | (-) 10868 | 0.008829 |
| 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | -0.021640 |
| 6 4 1 2 | 1 2 2 1 | 16 32 | (+) 15624 | -0.020914 |
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.014476 |
| 1 4 6 2 | 9 1 1 1 | 90 31 | (-) 15582 | -0.008693 |
| 1 4 6 2 | 8 2 1 1 | 89 32 | (-) 15697 | -0.009163 |
| 6 7 1 5 | 2 2 2 1 | 17 67 | (-) 19685 | -0.005920 |
| 5 7 2 5 | 1 2 1 1 | 31 67 | (-) 19699 | -0.005246 |
| 5 7 2 5 | 9 2 1 1 | 39 67 | (+) 19707 | 0.005592 |
| 2 7 5 5 | 15 2 1 1 | 81 67 | (-) 19749 | -0.005427 |
| 1 7 6 5 | 8 2 1 1 | 89 67 | (-) 19757 | 0.007253 |
| 5 8 2 6 | 1 2 1 1 | 31 82 | (-) 21439 | -0.005559 |
| 5 8 2 6 | 9 2 1 1 | 39 82 | (-) 21447 | -0.006804 |
| 5 8 2 6 | 11 2 1 1 | 41 82 | (-) 21449 | 0.005680 |
| 1 8 6 6 | 11 2 1 1 | 92 82 | (+) 21500 | 0.007419 |
| 1 8 6 6 | 11 2 1 1 | 92 82 | (-) 21500 | -0.005407 |
| 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | -0.021640 |
| 7 1 1 2 | 1 10 2 1 | 16 40 | (+) 30008 | -0.020914 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | -0.014476 |
| 3 1 5 2 | 15 10 1 1 | 81 40 | (-) 30073 | -0.009163 |
| 4 1 6 2 | 1 9 1 1 | 82 39 | (-) 29958 | -0.008693 |
| 7 6 1 5 | 2 2 2 1 | 17 67 | (-) 33141 | -0.005920 |
| 8 6 2 5 | 1 2 1 1 | 31 67 | (+) 33155 | 0.005592 |
| 5 6 3 5 | 20 2 1 1 | 58 67 | (-) 33182 | -0.005246 |
| 3 6 5 5 | 15 2 1 1 | 81 67 | (-) 33205 | 0.007253 |
| 1 6 7 5 | 20 2 1 1 | 109 67 | (-) 33233 | -0.005427 |
| 8 5 2 6 | 1 10 1 1 | 31 90 | (-) 35823 | -0.006804 |
| 8 5 2 6 | 3 10 1 1 | 33 90 | (-) 35825 | -0.005680 |
| 5 5 3 6 | 20 10 1 1 | 58 90 | (-) 35850 | -0.005559 |
| 4 5 6 6 | 3 10 1 1 | 84 90 | (-) 35876 | 0.005407 |
| 8 5 1 5 | 2 9 2 1 | 10 93 | (-) 46662 | -0.016117 |
| 8 5 1 5 | 4 9 2 1 | 12 93 | (-) 46664 | 0.007316 |
| 7 5 2 5 | 9 8 1 1 | 25 92 | (-) 46593 | 0.006802 |
| 7 5 2 5 | 9 9 1 1 | 25 93 | (-) 46677 | 0.009689 |
| 7 5 2 5 | 11 9 1 1 | 27 93 | (-) 46679 | 0.006199 |
| 6 5 3 5 | 11 12 1 1 | 42 96 | (+) 46946 | 0.008077 |
| 4 5 5 5 | 6 8 1 1 | 52 92 | (+) 46620 | -0.007762 |
| 4 5 5 5 | 6 8 1 1 | 52 92 | (-) 46620 | 0.011702 |
| 4 5 5 5 | 7 8 1 1 | 53 92 | (+) 46621 | -0.007215 |
| 4 5 5 5 | 7 8 1 1 | 53 92 | (-) 46621 | 0.007936 |
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.020905 |
| 4 5 5 5 | 8 9 1 1 | 54 93 | (-) 46706 | 0.008193 |
| 3 5 6 5 | 2 8 1 1 | 56 92 | (-) 46624 | 0.005468 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | (+) 46720 | -0.015529 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | 0.018133 |
| 3 5 6 5 | 15 9 1 1 | 69 93 | (+) 46721 | -0.006722 |
| 3 5 6 5 | 15 9 1 1 | 69 93 | (-) 46721 | 0.006659 |
| 2 5 7 5 | 10 8 1 1 | 79 92 | (-) 46647 | -0.018150 |
| 2 5 7 5 | 11 8 1 1 | 80 92 | (+) 46648 | -0.007293 |
| 2 5 7 5 | 12 8 1 1 | 81 92 | (-) 46649 | 0.008429 |
| 8 6 1 6 | 2 6 1 1 | 2 118 | (-) 48754 | 0.005468 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | 0.020905 |
| 8 6 1 6 | 7 7 2 1 | 15 119 | (-) 48851 | 0.008193 |
| 7 6 2 6 | 9 6 1 1 | 25 118 | (-) 48777 | -0.016117 |
| 7 6 2 6 | 11 6 1 1 | 27 118 | (-) 48779 | 0.007316 |
| 6 6 3 6 | 9 6 1 1 | 40 118 | (-) 48792 | -0.018150 |
| 6 6 3 6 | 11 6 1 1 | 42 118 | (-) 48794 | 0.008429 |
| 3 6 6 6 | 1 5 1 1 | 55 117 | (-) 48723 | 0.006802 |
| 3 6 6 6 | 1 6 1 1 | 55 118 | (-) 48807 | 0.009689 |
| 3 6 6 6 | 3 6 1 1 | 57 118 | (-) 48809 | 0.006199 |
| 3 6 6 6 | 3 9 1 1 | 57 121 | (+) 49061 | 0.008077 |
| 2 6 7 6 | 13 5 1 1 | 82 117 | (+) 48750 | -0.007762 |
| 2 6 7 6 | 13 5 1 1 | 82 117 | (-) 48750 | 0.011702 |
| 2 6 7 6 | 14 5 1 1 | 83 117 | (+) 48751 | -0.007215 |
| 2 6 7 6 | 14 5 1 1 | 83 117 | (-) 48751 | 0.007936 |
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | 0.018133 |
| 2 6 7 6 | 15 6 1 1 | 84 118 | (-) 48836 | 0.006659 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.198342
Printed all double excitations greater than 0.005140
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.9788 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2797 %
Double Excitation Contribution (+/-): 0.4912 % / 1.2290 %
||T1||/||T2|| : 7.5585
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | 0.697348 |
| 3 6 | 1 1 | 55 | | -0.697348 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 17 1 1 1 | 17 1 | (-) 17 | 0.009392 |
| 5 4 1 1 | 4 1 2 1 | 32 1 | (-) 32 | -0.009392 |
| 5 3 1 2 | 22 2 1 1 | 22 18 | (-) 2453 | -0.025493 |
| 5 3 1 2 | 9 2 2 1 | 37 18 | (-) 2468 | 0.025493 |
| 5 3 1 2 | 3 4 1 1 | 3 20 | (-) 2720 | -0.006931 |
| 6 3 2 2 | 4 2 1 1 | 60 18 | (+) 2491 | -0.005801 |
| 6 3 2 2 | 4 2 1 1 | 60 18 | (-) 2491 | -0.005372 |
| 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | -0.024813 |
| 7 3 3 2 | 4 2 1 1 | 75 18 | (+) 2506 | 0.005801 |
| 7 3 3 2 | 4 2 1 1 | 75 18 | (-) 2506 | 0.005372 |
| 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | 0.024813 |
| 2 3 6 2 | 6 1 1 1 | 119 17 | (+) 2407 | -0.008294 |
| 2 3 6 2 | 6 1 1 1 | 119 17 | (-) 2407 | -0.009451 |
| 3 3 7 2 | 6 1 1 1 | 134 17 | (+) 2422 | 0.008294 |
| 3 3 7 2 | 6 1 1 1 | 134 17 | (-) 2422 | 0.009451 |
| 3 3 7 2 | 3 3 1 1 | 131 19 | (-) 2705 | 0.006931 |
| 5 2 1 3 | 2 3 1 1 | 2 34 | (-) 4721 | 0.008294 |
| 5 2 1 3 | 17 3 1 1 | 17 34 | (-) 4736 | -0.006050 |
| 2 2 6 3 | 5 11 1 1 | 118 42 | (-) 5981 | 0.006050 |
| 3 2 7 3 | 5 11 1 1 | 133 42 | (-) 5996 | -0.008294 |
| 1 8 5 5 | 5 5 1 1 | 91 51 | (-) 7241 | 0.007074 |
| 1 8 5 5 | 20 5 1 1 | 106 51 | (-) 7256 | -0.007074 |
| 5 7 1 6 | 12 14 1 1 | 12 68 | (-) 9593 | -0.008980 |
| 5 7 1 6 | 27 14 1 1 | 27 68 | (+) 9608 | 0.007222 |
| 5 7 1 6 | 27 14 1 1 | 27 68 | (-) 9608 | 0.007255 |
| 6 7 2 6 | 15 13 1 1 | 71 67 | (-) 9509 | -0.014128 |
| 7 7 3 6 | 15 13 1 1 | 86 67 | (-) 9524 | 0.009035 |
| 1 7 5 6 | 10 14 1 1 | 96 68 | (-) 9677 | 0.008666 |
| 1 7 5 6 | 25 14 1 1 | 111 68 | (-) 9692 | -0.005871 |
| 2 7 6 6 | 11 13 1 1 | 124 67 | (+) 9562 | 0.016406 |
| 2 7 6 6 | 12 13 1 1 | 125 67 | (+) 9563 | 0.007431 |
| 5 6 1 7 | 16 7 2 1 | 44 76 | (-) 10769 | -0.009035 |
| 6 6 2 7 | 3 7 1 1 | 59 76 | (-) 10784 | 0.014128 |
| 6 6 2 7 | 13 8 1 1 | 69 77 | (-) 10937 | 0.005871 |
| 7 6 3 7 | 13 8 1 1 | 84 77 | (-) 10952 | -0.008666 |
| 2 6 6 7 | 15 7 1 1 | 128 76 | (+) 10853 | -0.007222 |
| 2 6 6 7 | 15 7 1 1 | 128 76 | (-) 10853 | -0.007255 |
| 3 6 7 7 | 15 7 1 1 | 143 76 | (+) 10868 | 0.007422 |
| 3 6 7 7 | 15 7 1 1 | 143 76 | (-) 10868 | 0.008980 |
| 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | 0.021666 |
| 6 4 1 2 | 1 2 2 1 | 16 32 | (+) 15624 | 0.020887 |
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.005718 |
| 6 7 1 5 | 2 2 2 1 | 17 67 | (-) 19685 | -0.006134 |
| 5 7 2 5 | 1 2 1 1 | 31 67 | (-) 19699 | -0.005325 |
| 5 7 2 5 | 9 2 1 1 | 39 67 | (+) 19707 | 0.005683 |
| 5 7 2 5 | 11 2 1 1 | 41 67 | (-) 19709 | 0.005325 |
| 1 7 6 5 | 8 2 1 1 | 89 67 | (-) 19757 | 0.007679 |
| 5 8 2 6 | 1 2 1 1 | 31 82 | (-) 21439 | 0.005693 |
| 5 8 2 6 | 9 2 1 1 | 39 82 | (-) 21447 | 0.005942 |
| 5 8 2 6 | 11 2 1 1 | 41 82 | (-) 21449 | -0.005693 |
| 1 8 6 6 | 8 2 1 1 | 89 82 | (+) 21497 | 0.010068 |
| 1 8 6 6 | 8 2 1 1 | 89 82 | (-) 21497 | -0.005586 |
| 1 8 6 6 | 9 2 1 1 | 90 82 | (+) 21498 | 0.009868 |
| 1 8 6 6 | 9 2 1 1 | 90 82 | (-) 21498 | -0.008575 |
| 1 8 6 6 | 8 3 1 1 | 89 83 | (+) 21613 | -0.006332 |
| 1 8 6 6 | 8 3 1 1 | 89 83 | (-) 21613 | 0.006055 |
| 1 8 6 6 | 9 3 1 1 | 90 83 | (+) 21614 | -0.005504 |
| 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | -0.021666 |
| 7 1 1 2 | 1 10 2 1 | 16 40 | (+) 30008 | -0.020887 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | 0.005718 |
| 7 6 1 5 | 2 2 2 1 | 17 67 | (-) 33141 | 0.006134 |
| 8 6 2 5 | 1 2 1 1 | 31 67 | (+) 33155 | -0.005683 |
| 8 6 2 5 | 3 2 1 1 | 33 67 | (-) 33157 | 0.005325 |
| 5 6 3 5 | 20 2 1 1 | 58 67 | (-) 33182 | 0.005325 |
| 3 6 5 5 | 15 2 1 1 | 81 67 | (-) 33205 | -0.007679 |
| 8 5 2 6 | 1 10 1 1 | 31 90 | (-) 35823 | -0.005942 |
| 8 5 2 6 | 3 10 1 1 | 33 90 | (-) 35825 | -0.005693 |
| 5 5 3 6 | 20 10 1 1 | 58 90 | (-) 35850 | -0.005693 |
| 3 5 5 6 | 15 10 1 1 | 81 90 | (-) 35873 | 0.005586 |
| 3 5 5 6 | 15 11 1 1 | 81 91 | (-) 35989 | -0.006055 |
| 4 5 6 6 | 1 10 1 1 | 82 90 | (-) 35874 | 0.008575 |
| 8 5 1 5 | 2 9 2 1 | 10 93 | (-) 46662 | 0.016075 |
| 8 5 1 5 | 4 9 2 1 | 12 93 | (-) 46664 | -0.007313 |
| 7 5 2 5 | 9 8 1 1 | 25 92 | (-) 46593 | -0.006872 |
| 7 5 2 5 | 9 9 1 1 | 25 93 | (-) 46677 | -0.009829 |
| 7 5 2 5 | 11 9 1 1 | 27 93 | (-) 46679 | -0.006317 |
| 6 5 3 5 | 11 12 1 1 | 42 96 | (+) 46946 | -0.008200 |
| 4 5 5 5 | 6 8 1 1 | 52 92 | (+) 46620 | 0.007726 |
| 4 5 5 5 | 6 8 1 1 | 52 92 | (-) 46620 | -0.011932 |
| 4 5 5 5 | 7 8 1 1 | 53 92 | (+) 46621 | 0.007180 |
| 4 5 5 5 | 7 8 1 1 | 53 92 | (-) 46621 | -0.007859 |
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | -0.021353 |
| 4 5 5 5 | 8 9 1 1 | 54 93 | (-) 46706 | -0.008285 |
| 3 5 6 5 | 2 8 1 1 | 56 92 | (-) 46624 | -0.005465 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | (+) 46720 | 0.016406 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | -0.018661 |
| 3 5 6 5 | 15 9 1 1 | 69 93 | (+) 46721 | 0.007431 |
| 3 5 6 5 | 15 9 1 1 | 69 93 | (-) 46721 | -0.006386 |
| 2 5 7 5 | 10 8 1 1 | 79 92 | (-) 46647 | 0.021169 |
| 2 5 7 5 | 11 8 1 1 | 80 92 | (+) 46648 | 0.007422 |
| 2 5 7 5 | 12 8 1 1 | 81 92 | (-) 46649 | -0.008681 |
| 8 6 1 6 | 2 6 1 1 | 2 118 | (-) 48754 | 0.005465 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | 0.021353 |
| 8 6 1 6 | 7 7 2 1 | 15 119 | (-) 48851 | 0.008285 |
| 7 6 2 6 | 9 6 1 1 | 25 118 | (-) 48777 | -0.016075 |
| 7 6 2 6 | 11 6 1 1 | 27 118 | (-) 48779 | 0.007313 |
| 6 6 3 6 | 9 6 1 1 | 40 118 | (-) 48792 | -0.021169 |
| 6 6 3 6 | 11 6 1 1 | 42 118 | (-) 48794 | 0.008681 |
| 3 6 6 6 | 1 5 1 1 | 55 117 | (-) 48723 | 0.006872 |
| 3 6 6 6 | 1 6 1 1 | 55 118 | (-) 48807 | 0.009829 |
| 3 6 6 6 | 3 6 1 1 | 57 118 | (-) 48809 | 0.006317 |
| 3 6 6 6 | 3 9 1 1 | 57 121 | (+) 49061 | 0.008200 |
| 2 6 7 6 | 13 5 1 1 | 82 117 | (+) 48750 | -0.007726 |
| 2 6 7 6 | 13 5 1 1 | 82 117 | (-) 48750 | 0.011932 |
| 2 6 7 6 | 14 5 1 1 | 83 117 | (+) 48751 | -0.007180 |
| 2 6 7 6 | 14 5 1 1 | 83 117 | (-) 48751 | 0.007859 |
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | 0.018661 |
| 2 6 7 6 | 15 6 1 1 | 84 118 | (-) 48836 | 0.006386 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9928
Printed all single excitations greater than 0.198272
Printed all double excitations greater than 0.005246
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.718293
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.718274 19.545226
Converged root to diff. 0.000019 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -198.583160053216204
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.5452 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3506 %
Double Excitation Contribution (+/-): 0.4481 % / 1.2013 %
||T1||/||T2|| : 7.7218
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | 0.695773 |
| 3 6 | 1 1 | 55 | | 0.695773 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 17 1 1 1 | 17 1 | (-) 17 | -0.009480 |
| 5 4 1 1 | 4 1 2 1 | 32 1 | (-) 32 | -0.009480 |
| 1 4 5 1 | 15 1 1 1 | 101 1 | (-) 101 | -0.005293 |
| 2 4 6 1 | 3 1 1 1 | 116 1 | (-) 116 | -0.005293 |
| 5 3 1 2 | 22 2 1 1 | 22 18 | (-) 2453 | 0.025323 |
| 5 3 1 2 | 9 2 2 1 | 37 18 | (-) 2468 | 0.025323 |
| 5 3 1 2 | 3 4 1 1 | 3 20 | (-) 2720 | -0.006934 |
| 6 3 2 2 | 4 2 1 1 | 60 18 | (+) 2491 | 0.005213 |
| 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | 0.024639 |
| 7 3 3 2 | 4 2 1 1 | 75 18 | (+) 2506 | 0.005213 |
| 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | 0.024639 |
| 2 3 6 2 | 6 1 1 1 | 119 17 | (+) 2407 | 0.007686 |
| 2 3 6 2 | 6 1 1 1 | 119 17 | (-) 2407 | 0.008535 |
| 3 3 7 2 | 6 1 1 1 | 134 17 | (+) 2422 | 0.007686 |
| 3 3 7 2 | 6 1 1 1 | 134 17 | (-) 2422 | 0.008535 |
| 3 3 7 2 | 3 3 1 1 | 131 19 | (-) 2705 | -0.006934 |
| 5 2 1 3 | 2 3 1 1 | 2 34 | (-) 4721 | -0.008033 |
| 5 2 1 3 | 17 3 1 1 | 17 34 | (-) 4736 | -0.005926 |
| 2 2 6 3 | 5 11 1 1 | 118 42 | (-) 5981 | -0.005926 |
| 3 2 7 3 | 5 11 1 1 | 133 42 | (-) 5996 | -0.008033 |
| 1 8 5 5 | 5 5 1 1 | 91 51 | (-) 7241 | -0.006646 |
| 1 8 5 5 | 20 5 1 1 | 106 51 | (-) 7256 | -0.006646 |
| 5 7 1 6 | 12 14 1 1 | 12 68 | (-) 9593 | 0.008825 |
| 5 7 1 6 | 27 14 1 1 | 27 68 | (+) 9608 | 0.006605 |
| 5 7 1 6 | 27 14 1 1 | 27 68 | (-) 9608 | 0.007269 |
| 6 7 2 6 | 15 13 1 1 | 71 67 | (-) 9509 | 0.011462 |
| 7 7 3 6 | 15 13 1 1 | 86 67 | (-) 9524 | 0.007480 |
| 1 7 5 6 | 10 14 1 1 | 96 68 | (-) 9677 | -0.008417 |
| 1 7 5 6 | 25 14 1 1 | 111 68 | (-) 9692 | -0.006144 |
| 2 7 6 6 | 11 13 1 1 | 124 67 | (+) 9562 | 0.015510 |
| 2 7 6 6 | 12 13 1 1 | 125 67 | (+) 9563 | 0.006721 |
| 5 6 1 7 | 16 7 2 1 | 44 76 | (-) 10769 | 0.007480 |
| 6 6 2 7 | 3 7 1 1 | 59 76 | (-) 10784 | 0.011462 |
| 6 6 2 7 | 13 8 1 1 | 69 77 | (-) 10937 | -0.006144 |
| 7 6 3 7 | 13 8 1 1 | 84 77 | (-) 10952 | -0.008417 |
| 2 6 6 7 | 15 7 1 1 | 128 76 | (+) 10853 | 0.006605 |
| 2 6 6 7 | 15 7 1 1 | 128 76 | (-) 10853 | 0.007269 |
| 3 6 7 7 | 15 7 1 1 | 143 76 | (+) 10868 | 0.007291 |
| 3 6 7 7 | 15 7 1 1 | 143 76 | (-) 10868 | 0.008825 |
| 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | -0.021628 |
| 6 4 1 2 | 1 2 2 1 | 16 32 | (+) 15624 | -0.020906 |
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.014466 |
| 1 4 6 2 | 9 1 1 1 | 90 31 | (-) 15582 | -0.008688 |
| 1 4 6 2 | 8 2 1 1 | 89 32 | (-) 15697 | -0.009159 |
| 6 7 1 5 | 2 2 2 1 | 17 67 | (-) 19685 | -0.005918 |
| 5 7 2 5 | 1 2 1 1 | 31 67 | (-) 19699 | -0.005244 |
| 5 7 2 5 | 9 2 1 1 | 39 67 | (+) 19707 | 0.005588 |
| 2 7 5 5 | 15 2 1 1 | 81 67 | (-) 19749 | -0.005425 |
| 1 7 6 5 | 8 2 1 1 | 89 67 | (-) 19757 | 0.007251 |
| 5 8 2 6 | 1 2 1 1 | 31 82 | (-) 21439 | -0.005557 |
| 5 8 2 6 | 9 2 1 1 | 39 82 | (-) 21447 | -0.006801 |
| 5 8 2 6 | 11 2 1 1 | 41 82 | (-) 21449 | 0.005677 |
| 1 8 6 6 | 11 2 1 1 | 92 82 | (+) 21500 | 0.007416 |
| 1 8 6 6 | 11 2 1 1 | 92 82 | (-) 21500 | -0.005405 |
| 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | -0.021628 |
| 7 1 1 2 | 1 10 2 1 | 16 40 | (+) 30008 | -0.020906 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | -0.014466 |
| 3 1 5 2 | 15 10 1 1 | 81 40 | (-) 30073 | -0.009159 |
| 4 1 6 2 | 1 9 1 1 | 82 39 | (-) 29958 | -0.008688 |
| 7 6 1 5 | 2 2 2 1 | 17 67 | (-) 33141 | -0.005918 |
| 8 6 2 5 | 1 2 1 1 | 31 67 | (+) 33155 | 0.005588 |
| 5 6 3 5 | 20 2 1 1 | 58 67 | (-) 33182 | -0.005244 |
| 3 6 5 5 | 15 2 1 1 | 81 67 | (-) 33205 | 0.007251 |
| 1 6 7 5 | 20 2 1 1 | 109 67 | (-) 33233 | -0.005425 |
| 8 5 2 6 | 1 10 1 1 | 31 90 | (-) 35823 | -0.006801 |
| 8 5 2 6 | 3 10 1 1 | 33 90 | (-) 35825 | -0.005677 |
| 5 5 3 6 | 20 10 1 1 | 58 90 | (-) 35850 | -0.005557 |
| 4 5 6 6 | 3 10 1 1 | 84 90 | (-) 35876 | 0.005405 |
| 8 5 1 5 | 2 9 2 1 | 10 93 | (-) 46662 | -0.016100 |
| 8 5 1 5 | 4 9 2 1 | 12 93 | (-) 46664 | 0.007315 |
| 7 5 2 5 | 9 8 1 1 | 25 92 | (-) 46593 | 0.006799 |
| 7 5 2 5 | 9 9 1 1 | 25 93 | (-) 46677 | 0.009688 |
| 7 5 2 5 | 11 9 1 1 | 27 93 | (-) 46679 | 0.006197 |
| 6 5 3 5 | 11 12 1 1 | 42 96 | (+) 46946 | 0.008076 |
| 4 5 5 5 | 6 8 1 1 | 52 92 | (+) 46620 | -0.007754 |
| 4 5 5 5 | 6 8 1 1 | 52 92 | (-) 46620 | 0.011692 |
| 4 5 5 5 | 7 8 1 1 | 53 92 | (+) 46621 | -0.007210 |
| 4 5 5 5 | 7 8 1 1 | 53 92 | (-) 46621 | 0.007931 |
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.020888 |
| 4 5 5 5 | 8 9 1 1 | 54 93 | (-) 46706 | 0.008192 |
| 3 5 6 5 | 2 8 1 1 | 56 92 | (-) 46624 | 0.005467 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | (+) 46720 | -0.015510 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | 0.018117 |
| 3 5 6 5 | 15 9 1 1 | 69 93 | (+) 46721 | -0.006721 |
| 3 5 6 5 | 15 9 1 1 | 69 93 | (-) 46721 | 0.006658 |
| 2 5 7 5 | 10 8 1 1 | 79 92 | (-) 46647 | -0.018133 |
| 2 5 7 5 | 11 8 1 1 | 80 92 | (+) 46648 | -0.007291 |
| 2 5 7 5 | 12 8 1 1 | 81 92 | (-) 46649 | 0.008428 |
| 8 6 1 6 | 2 6 1 1 | 2 118 | (-) 48754 | 0.005467 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | 0.020888 |
| 8 6 1 6 | 7 7 2 1 | 15 119 | (-) 48851 | 0.008192 |
| 7 6 2 6 | 9 6 1 1 | 25 118 | (-) 48777 | -0.016100 |
| 7 6 2 6 | 11 6 1 1 | 27 118 | (-) 48779 | 0.007315 |
| 6 6 3 6 | 9 6 1 1 | 40 118 | (-) 48792 | -0.018133 |
| 6 6 3 6 | 11 6 1 1 | 42 118 | (-) 48794 | 0.008428 |
| 3 6 6 6 | 1 5 1 1 | 55 117 | (-) 48723 | 0.006799 |
| 3 6 6 6 | 1 6 1 1 | 55 118 | (-) 48807 | 0.009688 |
| 3 6 6 6 | 3 6 1 1 | 57 118 | (-) 48809 | 0.006197 |
| 3 6 6 6 | 3 9 1 1 | 57 121 | (+) 49061 | 0.008076 |
| 2 6 7 6 | 13 5 1 1 | 82 117 | (+) 48750 | -0.007754 |
| 2 6 7 6 | 13 5 1 1 | 82 117 | (-) 48750 | 0.011692 |
| 2 6 7 6 | 14 5 1 1 | 83 117 | (+) 48751 | -0.007210 |
| 2 6 7 6 | 14 5 1 1 | 83 117 | (-) 48751 | 0.007931 |
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | 0.018117 |
| 2 6 7 6 | 15 6 1 1 | 84 118 | (-) 48836 | 0.006658 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.198344
Printed all double excitations greater than 0.005137
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -198.7363054449
Total MP2 energy: -199.2830472664
Total CC2 energy: -199.2873514123
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.8652497 | 23.54464 | 189900.358 | 96.39 |
| ^1Ag | 2 | 0.9098066 | 24.75710 | 199679.463 | 95.26 |
| ^1Ag | 3 | 0.9492324 | 25.82993 | 208332.437 | 96.44 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.8212310 | 22.34683 | 180239.362 | 98.95 |
| ^3Ag | 2 | 0.8498815 | 23.12645 | 186527.425 | 98.71 |
| ^3Ag | 3 | 0.9219269 | 25.08691 | 202339.575 | 98.78 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.3636736 | 9.89606 | 79817.121 | 97.03 |
| ^1B3u | 2 | 0.7123384 | 19.38371 | 156340.213 | 95.62 |
| ^1B3u | 3 | 0.8881467 | 24.16770 | 194925.678 | 94.42 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.3076516 | 8.37163 | 67521.715 | 99.06 |
| ^3B3u | 2 | 0.6972686 | 18.97364 | 153032.762 | 98.47 |
| ^3B3u | 3 | 0.8679645 | 23.61852 | 190496.187 | 97.96 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.3636736 | 9.89606 | 79817.121 | 97.03 |
| ^1B2u | 2 | 0.7123384 | 19.38371 | 156340.213 | 95.62 |
| ^1B2u | 3 | 0.8881467 | 24.16770 | 194925.678 | 94.42 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.3076516 | 8.37163 | 67521.715 | 99.06 |
| ^3B2u | 2 | 0.6972686 | 18.97364 | 153032.762 | 98.47 |
| ^3B2u | 3 | 0.8679645 | 23.61852 | 190496.187 | 97.96 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.8652498 | 23.54465 | 189900.388 | 95.99 |
| ^1B1g | 2 | 0.8653716 | 23.54796 | 189927.109 | 96.20 |
| ^1B1g | 3 | 0.9842096 | 26.78170 | 216009.030 | 94.38 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.8498816 | 23.12646 | 186527.453 | 98.71 |
| ^3B1g | 2 | 0.8658924 | 23.56213 | 190041.414 | 98.55 |
| ^3B1g | 3 | 0.9772977 | 26.59362 | 214492.052 | 97.81 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.6993129 | 19.02927 | 153481.445 | 96.19 |
| ^1B1u | 2 | 0.7223702 | 19.65669 | 158541.933 | 96.03 |
| ^1B1u | 3 | 0.8258121 | 22.47149 | 181244.795 | 96.03 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.5841725 | 15.89614 | 128211.039 | 99.41 |
| ^3B1u | 2 | 0.6896408 | 18.76608 | 151358.664 | 98.76 |
| ^3B1u | 3 | 0.7102587 | 19.32712 | 155883.767 | 98.62 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.6168244 | 16.78465 | 135377.317 | 95.84 |
| ^1B2g | 2 | 0.6266621 | 17.05234 | 137536.422 | 95.81 |
| ^1B2g | 3 | 0.8009043 | 21.79371 | 175778.165 | 95.88 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.5767102 | 15.69308 | 126573.260 | 98.82 |
| ^3B2g | 2 | 0.6074367 | 16.52919 | 133316.934 | 98.56 |
| ^3B2g | 3 | 0.7973917 | 21.69813 | 175007.240 | 98.52 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.6168244 | 16.78465 | 135377.317 | 95.84 |
| ^1B3g | 2 | 0.6266621 | 17.05234 | 137536.422 | 95.81 |
| ^1B3g | 3 | 0.8009043 | 21.79371 | 175778.165 | 95.88 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.5767102 | 15.69308 | 126573.260 | 98.82 |
| ^3B3g | 2 | 0.6074367 | 16.52919 | 133316.934 | 98.56 |
| ^3B3g | 3 | 0.7973917 | 21.69813 | 175007.240 | 98.52 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.7223704 | 19.65670 | 158541.979 | 96.03 |
| ^1Au | 2 | 0.7248390 | 19.72387 | 159083.780 | 96.16 |
| ^1Au | 3 | 1.1273060 | 30.67556 | 247415.065 | 94.39 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.7102597 | 19.32715 | 155883.994 | 98.62 |
| ^3Au | 2 | 0.7253454 | 19.73765 | 159194.909 | 98.52 |
| ^3Au | 3 | 1.1202375 | 30.48321 | 245863.713 | 97.85 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -198.4221017074
2 ^1Ag -198.3775448269
3 ^1Ag -198.3381189770
1 ^3Ag -198.4661204474
2 ^3Ag -198.4374699234
3 ^3Ag -198.3654244660
1 ^1B3u -198.9236778476
2 ^1B3u -198.5750129831
3 ^1B3u -198.3992046641
1 ^3B3u -198.9796998379
2 ^3B3u -198.5900828389
3 ^3B3u -198.4193869109
1 ^1B2u -198.9236778476
2 ^1B2u -198.5750129831
3 ^1B2u -198.3992046641
1 ^3B2u -198.9796998379
2 ^3B2u -198.5900828389
3 ^3B2u -198.4193869109
1 ^1B1g -198.4221015714
2 ^1B1g -198.4219798206
3 ^1B1g -198.3031418442
1 ^3B1g -198.4374697936
2 ^3B1g -198.4214590097
3 ^3B1g -198.3100537045
1 ^1B1u -198.5880384890
2 ^1B1u -198.5649812077
3 ^1B1u -198.4615393538
1 ^3B1u -198.7031789300
2 ^3B1u -198.5977105884
3 ^3B1u -198.5770927013
1 ^1B2g -198.6705269647
2 ^1B2g -198.6606893575
3 ^1B2g -198.4864471529
1 ^3B2g -198.7106412022
2 ^3B2g -198.6799147617
3 ^3B2g -198.4899597495
1 ^1B3g -198.6705269647
2 ^1B3g -198.6606893575
3 ^1B3g -198.4864471529
1 ^3B3g -198.7106412022
2 ^3B3g -198.6799147617
3 ^3B3g -198.4899597495
1 ^1Au -198.5649809987
2 ^1Au -198.5625123725
3 ^1Au -198.1600454213
1 ^3Au -198.5770916691
2 ^3Au -198.5620060301
3 ^3Au -198.1671138969
Total SCF energy: -198.7363054449
Total RSTAR energy: -199.2873514123
Total CCSD energy: -199.2852005389
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.8696374 | 23.66404 | 190863.338 | 93.21 |
| ^1Ag | 2 | 0.9112164 | 24.79546 | 199988.889 | 71.54 |
| ^1Ag | 3 | 0.9260213 | 25.19832 | 203238.187 | 10.95 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.8242515 | 22.42902 | 180902.292 | 99.07 |
| ^3Ag | 2 | 0.8559766 | 23.29231 | 187865.151 | 98.89 |
| ^3Ag | 3 | 0.9238213 | 25.13846 | 202755.328 | 98.86 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.3632667 | 9.88499 | 79727.817 | 96.47 |
| ^1B3u | 2 | 0.7218997 | 19.64389 | 158438.661 | 95.70 |
| ^1B3u | 3 | 0.8985454 | 24.45066 | 197207.923 | 94.07 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.3052044 | 8.30503 | 66984.618 | 98.97 |
| ^3B3u | 2 | 0.7052941 | 19.19203 | 154794.161 | 98.62 |
| ^3B3u | 3 | 0.8767657 | 23.85801 | 192427.836 | 98.00 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.3632667 | 9.88499 | 79727.817 | 96.47 |
| ^1B2u | 2 | 0.7218997 | 19.64389 | 158438.661 | 95.70 |
| ^1B2u | 3 | 0.8985454 | 24.45066 | 197207.923 | 94.07 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.3052044 | 8.30503 | 66984.618 | 98.97 |
| ^3B2u | 2 | 0.7052941 | 19.19203 | 154794.161 | 98.62 |
| ^3B2u | 3 | 0.8767657 | 23.85801 | 192427.836 | 98.00 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.8696373 | 23.66403 | 190863.323 | 91.42 |
| ^1B1g | 2 | 0.8732118 | 23.76130 | 191647.842 | 96.45 |
| ^1B1g | 3 | 0.9260227 | 25.19836 | 203238.499 | 7.41 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.8559778 | 23.29234 | 187865.406 | 98.89 |
| ^3B1g | 2 | 0.8674013 | 23.60319 | 190372.584 | 94.75 |
| ^3B1g | 3 | 0.9031638 | 24.57634 | 198221.546 | 48.24 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.7058295 | 19.20660 | 154911.672 | 96.14 |
| ^1B1u | 2 | 0.7301008 | 19.86705 | 160238.599 | 96.18 |
| ^1B1u | 3 | 0.8337581 | 22.68771 | 182988.739 | 95.82 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.5748618 | 15.64279 | 126167.585 | 99.31 |
| ^3B1u | 2 | 0.6942984 | 18.89282 | 152380.886 | 98.88 |
| ^3B1u | 3 | 0.7168640 | 19.50686 | 157333.468 | 98.76 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.6140163 | 16.70823 | 134760.990 | 93.35 |
| ^1B2g | 2 | 0.6290457 | 17.11721 | 138059.582 | 95.77 |
| ^1B2g | 3 | 0.8094057 | 22.02505 | 177644.011 | 96.02 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.5719723 | 15.56416 | 125533.417 | 98.52 |
| ^3B2g | 2 | 0.6146787 | 16.72626 | 134906.377 | 98.72 |
| ^3B2g | 3 | 0.8042259 | 21.88410 | 176507.189 | 98.65 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.6140163 | 16.70823 | 134760.990 | 93.35 |
| ^1B3g | 2 | 0.6290457 | 17.11721 | 138059.582 | 95.77 |
| ^1B3g | 3 | 0.8094057 | 22.02505 | 177644.011 | 96.02 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.5719723 | 15.56416 | 125533.417 | 98.52 |
| ^3B3g | 2 | 0.6146787 | 16.72626 | 134906.377 | 98.72 |
| ^3B3g | 3 | 0.8042259 | 21.88410 | 176507.189 | 98.65 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.7301013 | 19.86707 | 160238.703 | 96.18 |
| ^1Au | 2 | 0.7325505 | 19.93371 | 160776.249 | 96.27 |
| ^1Au | 3 | 1.0489659 | 28.54381 | 230221.400 | 1.66 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.7168643 | 19.50687 | 157333.535 | 98.76 |
| ^3Au | 2 | 0.7329517 | 19.94463 | 160864.305 | 98.70 |
| ^3Au | 3 | 1.0524047 | 28.63739 | 230976.129 | 8.33 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -198.4155631774
2 ^1Ag -198.3739841042
3 ^1Ag -198.3591792159
1 ^3Ag -198.4609490416
2 ^3Ag -198.4292239221
3 ^3Ag -198.3613792797
1 ^1B3u -198.9219338736
2 ^1B3u -198.5633008736
3 ^1B3u -198.3866551182
1 ^3B3u -198.9799961618
2 ^3B3u -198.5799064412
3 ^3B3u -198.4084347977
1 ^1B2u -198.9219338736
2 ^1B2u -198.5633008736
3 ^1B2u -198.3866551182
1 ^3B2u -198.9799961618
2 ^3B2u -198.5799064412
3 ^3B2u -198.4084347977
1 ^1B1g -198.4155632433
2 ^1B1g -198.4119887106
3 ^1B1g -198.3591777924
1 ^3B1g -198.4292227584
2 ^3B1g -198.4177992132
3 ^3B1g -198.3820367110
1 ^1B1u -198.5793710202
2 ^1B1u -198.5550997549
3 ^1B1u -198.4514424880
1 ^3B1u -198.7103387191
2 ^3B1u -198.5909021288
3 ^3B1u -198.5683365075
1 ^1B2g -198.6711842830
2 ^1B2g -198.6561547940
3 ^1B2g -198.4757948627
1 ^3B2g -198.7132281999
2 ^3B2g -198.6705218530
3 ^3B2g -198.4809746040
1 ^1B3g -198.6711842830
2 ^1B3g -198.6561547940
3 ^1B3g -198.4757948627
1 ^3B3g -198.7132281999
2 ^3B3g -198.6705218530
3 ^3B3g -198.4809746040
1 ^1Au -198.5550992807
2 ^1Au -198.5526500426
3 ^1Au -198.2362346491
1 ^3Au -198.5683361990
2 ^3Au -198.5522488298
3 ^3Au -198.2327958517
Total SCF energy: -198.7363054449
Total RSTAR energy: -199.2852005389
Total CC3 energy: -199.3014339307
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.7482590 | 20.36116 | 164223.860 | 1.76 |
| ^1Ag | 2 | 0.7681287 | 20.90185 | 168584.769 | 3.27 |
| ^1Ag | 3 | 0.8751332 | 23.81359 | 192069.529 | 95.11 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.8267583 | 22.49724 | 181452.472 | 98.83 |
| ^3Ag | 2 | 0.8576794 | 23.33864 | 188238.876 | 98.58 |
| ^3Ag | 3 | 0.9227266 | 25.10867 | 202515.069 | 98.51 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.3624333 | 9.86231 | 79544.920 | 95.80 |
| ^1B3u | 2 | 0.7208661 | 19.61576 | 158211.816 | 94.23 |
| ^1B3u | 3 | 0.8949969 | 24.35411 | 196429.121 | 91.29 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.3049588 | 8.29835 | 66930.713 | 98.77 |
| ^3B3u | 2 | 0.7048230 | 19.17921 | 154690.756 | 98.12 |
| ^3B3u | 3 | 0.8739005 | 23.78004 | 191798.982 | 97.00 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.3624333 | 9.86231 | 79544.920 | 95.80 |
| ^1B2u | 2 | 0.7208661 | 19.61576 | 158211.816 | 94.23 |
| ^1B2u | 3 | 0.8949969 | 24.35411 | 196429.121 | 91.29 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.3049588 | 8.29835 | 66930.713 | 98.77 |
| ^3B2u | 2 | 0.7048230 | 19.17921 | 154690.756 | 98.12 |
| ^3B2u | 3 | 0.8739005 | 23.78004 | 191798.982 | 97.00 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.7482590 | 20.36116 | 164223.869 | 1.16 |
| ^1B1g | 2 | 0.8745607 | 23.79801 | 191943.886 | 95.46 |
| ^1B1g | 3 | 0.8751346 | 23.81362 | 192069.837 | 94.14 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.7164615 | 19.49591 | 157245.132 | 2.96 |
| ^3B1g | 2 | 0.8576838 | 23.33876 | 188239.824 | 98.58 |
| ^3B1g | 3 | 0.8756336 | 23.82720 | 192179.367 | 98.20 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.7063869 | 19.22176 | 155033.998 | 95.20 |
| ^1B1u | 2 | 0.7312781 | 19.89909 | 160496.996 | 95.09 |
| ^1B1u | 3 | 0.8295126 | 22.57219 | 182056.968 | 94.45 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.5754411 | 15.65855 | 126294.730 | 99.21 |
| ^3B1u | 2 | 0.6964185 | 18.95051 | 152846.183 | 98.54 |
| ^3B1u | 3 | 0.7182753 | 19.54527 | 157643.209 | 98.35 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.6083639 | 16.55443 | 133520.452 | 90.41 |
| ^1B2g | 2 | 0.6290916 | 17.11845 | 138069.645 | 94.66 |
| ^1B2g | 3 | 0.8100497 | 22.04257 | 177785.352 | 94.64 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.5687274 | 15.47586 | 124821.233 | 97.95 |
| ^3B2g | 2 | 0.6156661 | 16.75313 | 135123.082 | 98.34 |
| ^3B2g | 3 | 0.8055122 | 21.91910 | 176789.488 | 98.19 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.6083639 | 16.55443 | 133520.452 | 90.41 |
| ^1B3g | 2 | 0.6290916 | 17.11845 | 138069.645 | 94.66 |
| ^1B3g | 3 | 0.8100497 | 22.04257 | 177785.352 | 94.64 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.5687274 | 15.47586 | 124821.233 | 97.95 |
| ^3B3g | 2 | 0.6156661 | 16.75313 | 135123.082 | 98.34 |
| ^3B3g | 3 | 0.8055122 | 21.91910 | 176789.488 | 98.19 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.7312754 | 19.89902 | 160496.407 | 95.09 |
| ^1Au | 2 | 0.7335369 | 19.96055 | 160992.737 | 94.97 |
| ^1Au | 3 | 0.8988876 | 24.45997 | 197283.012 | 0.70 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.7182739 | 19.54523 | 157642.893 | 98.35 |
| ^3Au | 2 | 0.7342076 | 19.97880 | 161139.933 | 98.28 |
| ^3Au | 3 | 0.9030648 | 24.57364 | 198199.811 | 2.45 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -198.5531749625
2 ^1Ag -198.5333051972
3 ^1Ag -198.4263007558
1 ^3Ag -198.4746756297
2 ^3Ag -198.4437544953
3 ^3Ag -198.3787073731
1 ^1B3u -198.9390006031
2 ^1B3u -198.5805678502
3 ^1B3u -198.4064369930
1 ^3B3u -198.9964751622
2 ^3B3u -198.5966109792
3 ^3B3u -198.4275334584
1 ^1B2u -198.9390006031
2 ^1B2u -198.5805678502
3 ^1B2u -198.4064369930
1 ^3B2u -198.9964751622
2 ^3B2u -198.5966109792
3 ^3B2u -198.4275334584
1 ^1B1g -198.5531749207
2 ^1B1g -198.4268732273
3 ^1B1g -198.4262993519
1 ^3B1g -198.5849723878
2 ^3B1g -198.4437501769
3 ^3B1g -198.4258002961
1 ^1B1u -198.5950470519
2 ^1B1u -198.5701558014
3 ^1B1u -198.4719213415
1 ^3B1u -198.7259927929
2 ^3B1u -198.6050154706
3 ^3B1u -198.5831586158
1 ^1B2g -198.6930699813
2 ^1B2g -198.6723423334
3 ^1B2g -198.4913842545
1 ^3B2g -198.7327065398
2 ^3B2g -198.6857678613
3 ^3B2g -198.4959217489
1 ^1B3g -198.6930699813
2 ^1B3g -198.6723423334
3 ^1B3g -198.4913842545
1 ^3B3g -198.7327065398
2 ^3B3g -198.6857678613
3 ^3B3g -198.4959217489
1 ^1Au -198.5701584847
2 ^1Au -198.5678970398
3 ^1Au -198.4025463798
1 ^3Au -198.5831600532
2 ^3Au -198.5672263647
3 ^3Au -198.3983691371
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 89778.074 22655.440
Date and time (Linux) : Thu Jan 23 02:23:16 2020
Host name : nazare063.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 24 hours 56 minutes 21 seconds
Total wall time used in DALTON: 6 hours 17 minutes 36 seconds
Date and time (Linux) : Thu Jan 23 02:23:16 2020
Host name : nazare063.cluster
Reference in New Issue View Git Blame Copy Permalink