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BSE-PES/Data/diatomics/F2/QZ-FC/f2_f2-25.out
Pierre-Francois Loos 6ff9ad3d11 revision
2020-03-20 00:05:50 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Jan 22 20:06:08 2020
Host name : nazare085.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 2.500
*******************************************************************
*********** 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 1.25000000 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 1.2500000000
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.2500000000
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: 1.322943 0.000000
Max interatomic separation is 1.3229 Angstrom ( 2.5000 Bohr)
between atoms 2 and 1, "F _2" and "F _1".
Min YX interatomic separation is 1.3229 Angstrom ( 2.5000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F _2 F _1 1.322943
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 16.625296 0.000000 1.000000 0.000000
IC 16.625296 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 30398.20 MHz ( 1.013975 cm-1)
@ Nuclear repulsion energy : 32.400000000000 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 2.59 seconds
Total CPU time used in HERMIT: 2.79 seconds
Total wall time used in HERMIT: 0.71 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3 3 3 3 3
NCCEXCI for triplet: 3 3 3 3 3 3 3 3
*** Output from Huckel module :
Using EWMO model: F
Using EHT model: T
Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0
Huckel EHT eigenvalues for symmetry : 1
-26.386807 -1.835363 -0.786434
Huckel EHT eigenvalues for symmetry : 2
-0.812563
Huckel EHT eigenvalues for symmetry : 3
-0.812563
Huckel EHT eigenvalues for symmetry : 5
-26.387235 -1.433636 -0.540925
Huckel EHT eigenvalues for symmetry : 6
-0.647437
Huckel EHT eigenvalues for symmetry : 7
-0.647437
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Jan 22 20:06:09 2020
Host name : nazare085.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 0.24 seconds
WALL time used in FORMSUP is 0.24 seconds
@ 1 -198.613471848 2.45D+00 -1.99D+02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.000666
@ MULPOP F _1 0.00; F _2 0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -198.765582390 5.20D-01 -1.52D-01 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.998181
@ MULPOP F _1 -0.00; F _2 -0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -198.774003728 1.08D-01 -8.42D-03 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.000707
@ MULPOP F _1 -0.00; F _2 -0.00;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -198.774821704 3.89D-02 -8.18D-04 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.999681
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 5 -198.774893950 7.34D-03 -7.22D-05 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.000002
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 6 -198.774896662 8.22D-04 -2.71D-06 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.999949
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 7 -198.774896710 9.62D-05 -4.76D-08 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.999952
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 8 -198.774896711 9.79D-06 -6.79D-10 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.999952
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 9 -198.774896711 8.17D-07 -8.19D-12 3 1 1 0 2 1 1 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -198.774896710699 8.17D-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 -26.41941005 -1.81526784 -0.78604813 0.45632021 0.64638249
1.41342039 1.96712183 1.99981280 2.38401607 4.08758044
4.19266224 5.07512923 5.20130490 5.25348796 6.56581595
10.75639080 11.42809960 11.82689436 11.90490886 14.50499945
14.64278650 14.88864642 15.02100890
2 B3u -0.83179801 0.55206443 1.44801777 2.07908197 4.13800512
4.37265144 5.12007932 5.48470146 11.23105799 11.75744205
14.30392160 14.75924287 15.10962077 15.52541216 31.23223931
33.86911141
3 B2u -0.83179801 0.55206443 1.44801777 2.07908197 4.13800512
4.37265144 5.12007932 5.48470146 11.23105799 11.75744205
14.30392160 14.75924287 15.10962077 15.52541216 31.23223931
33.86911141
4 B1g 1.41342039 4.08758044 5.20130490 11.42809960 11.90490886
14.88864642 15.02100890 31.19124607
5 B1u -26.41910223 -1.47136095 0.16040932 0.54242732 0.91875817
1.75643306 2.00882669 2.36888899 3.55444099 5.02854392
5.02936385 5.35680126 5.42092776 6.42112421 7.90544212
11.38101017 11.92540769 12.43061398 13.12271921 14.35970479
14.91549176 15.52744092
6 B2g -0.64673588 0.66639178 2.13742597 2.41410637 4.60266276
5.23808968 5.43960894 6.33660755 11.99508903 13.14892061
14.41676915 15.07008863 15.22212838 16.48715689 31.66183168
34.21747208
7 B3g -0.64673588 0.66639178 2.13742597 2.41410637 4.60266276
5.23808968 5.43960894 6.33660755 11.99508903 13.14892061
14.41676915 15.07008863 15.22212838 16.48715689 31.66183168
34.21747208
8 Au 1.75643306 5.02936385 5.42092776 11.92540769 12.43061398
14.91549176 15.52744092 31.38883378
E(LUMO) : 0.16040932 au (symmetry 5)
- E(HOMO) : -0.64673588 au (symmetry 6)
------------------------------------------
gap : 0.80714520 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.636 0.344
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -198.774896710699
@ Nuclear repulsion: 32.400000000000
@ Electronic energy: -231.174896710699
@ Final gradient norm: 0.000000816701
Date and time (Linux) : Wed Jan 22 20:06:09 2020
Host name : nazare085.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 0.7083 -0.0067 0.0037 0.0878 0.0228 0.0000 -0.2350
2 F :s 0.0046 0.6391 0.1874 0.0615 0.0535 0.0000 -1.3579
3 F :s -0.0001 0.0022 -0.0112 -0.8718 -0.2387 -0.0000 2.3257
4 F :s -0.0015 0.0017 0.0005 0.0521 0.0012 0.0000 -2.4772
5 F :s -0.0018 -0.0409 0.1266 3.0965 0.4928 -0.0000 -3.6236
6 F :pz -0.0056 -0.1098 0.6388 -0.1045 0.2090 -0.0000 -0.0438
7 F :pz 0.0028 -0.0075 -0.0046 0.1089 -0.5884 0.0000 0.1126
8 F :pz 0.0035 0.0109 0.0197 -0.5367 2.7022 -0.0000 -0.3615
9 F :pz 0.0013 0.0180 -0.0245 0.2890 -1.3825 0.0000 0.2411
10 F :dxx -0.0006 0.0012 0.0008 -0.0318 -0.0065 -0.0038 0.0776
11 F :dyy -0.0006 0.0012 0.0008 -0.0318 -0.0065 0.0038 0.0776
12 F :dzz -0.0001 0.0024 -0.0031 -0.0330 -0.0132 -0.0000 0.0783
13 F :dxx 0.0012 -0.0019 -0.0002 -0.0599 -0.0173 -0.0265 0.1781
14 F :dyy 0.0012 -0.0019 -0.0002 -0.0599 -0.0173 0.0265 0.1781
15 F :dzz -0.0007 0.0008 -0.0027 -0.0586 -0.0063 -0.0000 0.1310
16 F :dxx 0.0000 0.0008 -0.0062 -0.5743 -0.1623 -0.3438 1.3619
17 F :dyy 0.0000 0.0008 -0.0062 -0.5743 -0.1623 0.3438 1.3619
18 F :dzz 0.0001 0.0083 -0.0249 -0.5774 -0.1626 -0.0000 1.1396
19 F :fxxz -0.0001 0.0002 -0.0004 0.0027 -0.0144 -0.0005 0.0017
20 F :fyyz -0.0001 0.0002 -0.0004 0.0027 -0.0144 0.0005 0.0017
21 F :fzzz -0.0001 -0.0002 0.0006 0.0028 -0.0128 0.0000 0.0022
22 F :fxxz -0.0002 -0.0006 -0.0030 0.0544 -0.2842 0.0083 0.0474
23 F :fyyz -0.0002 -0.0006 -0.0030 0.0544 -0.2842 -0.0083 0.0474
24 F :fzzz -0.0002 -0.0036 0.0016 0.0563 -0.2791 0.0000 0.0440
25 F :g500 -0.0002 0.0002 0.0001 -0.0106 -0.0025 0.0071 0.0261
26 F :g500 -0.0003 0.0004 0.0001 -0.0213 -0.0051 0.0000 0.0522
27 F :g500 -0.0001 0.0006 -0.0003 -0.0205 -0.0045 0.0069 0.0537
28 F :g500 -0.0002 0.0002 0.0001 -0.0106 -0.0025 -0.0071 0.0261
29 F :g500 -0.0001 0.0006 -0.0003 -0.0205 -0.0045 -0.0069 0.0537
30 F :g500 0.0000 0.0008 -0.0010 -0.0111 -0.0057 -0.0000 0.0313
Orbital 8 9 10 11 12 13
1 F :s -0.0305 0.0232 -0.0000 0.0661 -0.3943 -0.0000
2 F :s -0.2859 0.2160 -0.0000 -0.0564 -0.8797 -0.0000
3 F :s 0.2512 -0.2913 -0.0000 -1.2104 5.2568 -0.0000
4 F :s -0.6460 0.7982 0.0000 2.2626 -8.5278 0.0000
5 F :s -0.0407 -0.1444 0.0000 0.3561 -2.7487 0.0000
6 F :pz -0.2561 -0.6658 -0.0000 0.5762 0.2784 0.0000
7 F :pz -1.0954 -1.5254 0.0000 -0.4859 -0.4006 -0.0000
8 F :pz 4.8691 5.9955 0.0000 1.8024 2.1552 -0.0000
9 F :pz -1.0042 -0.4528 0.0000 -0.2039 -0.2267 -0.0000
10 F :dxx 0.0073 -0.0068 -0.0006 -0.0570 0.1588 0.0737
11 F :dyy 0.0073 -0.0068 0.0006 -0.0570 0.1588 -0.0737
12 F :dzz 0.0066 -0.0079 0.0000 0.0204 0.1817 0.0000
13 F :dxx -0.0116 -0.0069 0.0088 -0.0743 0.3983 0.0222
14 F :dyy -0.0116 -0.0069 -0.0088 -0.0743 0.3983 -0.0222
15 F :dzz 0.0979 -0.0397 -0.0000 -0.1407 0.3574 -0.0000
16 F :dxx -0.1213 0.0327 0.0512 -0.1228 1.3971 -0.2310
17 F :dyy -0.1213 0.0327 -0.0512 -0.1228 1.3971 0.2310
18 F :dzz 0.5010 -0.3368 0.0000 -0.4853 1.3632 -0.0000
19 F :fxxz -0.0228 -0.0274 -0.0327 -0.0206 -0.0235 -0.0001
20 F :fyyz -0.0228 -0.0274 0.0327 -0.0206 -0.0235 0.0001
21 F :fzzz -0.0245 -0.0255 -0.0000 -0.0141 -0.0205 0.0000
22 F :fxxz -0.5288 -0.6660 0.3421 -0.2016 -0.2929 -0.0097
23 F :fyyz -0.5288 -0.6660 -0.3421 -0.2016 -0.2929 0.0097
24 F :fzzz -0.5081 -0.6986 -0.0000 -0.4011 -0.3584 0.0000
25 F :g500 0.0072 -0.0068 -0.0010 -0.0295 0.0554 0.0476
26 F :g500 0.0145 -0.0135 -0.0000 -0.0589 0.1108 0.0000
27 F :g500 0.0010 0.0018 -0.0069 0.0012 0.1211 0.0510
28 F :g500 0.0072 -0.0068 0.0010 -0.0295 0.0554 -0.0476
29 F :g500 0.0010 0.0018 0.0069 0.0012 0.1211 -0.0510
30 F :g500 -0.0089 0.0021 0.0000 0.0247 0.0709 0.0000
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :px 0.6814 0.3318 -0.1851 -0.7102 0.1498 0.0000 -0.5761
2 F :px -0.0054 -0.5031 -0.0863 -1.6177 -0.3403 -0.0000 1.2547
3 F :px 0.0026 2.3867 0.3636 6.9689 1.6676 0.0000 -6.8073
4 F :px -0.0248 -1.0820 -0.0246 -0.6697 -0.2270 -0.0000 0.6607
5 F :dxz -0.0022 -0.0008 -0.0089 0.0013 0.0507 -0.0000 0.0242
6 F :dxz -0.0031 -0.0015 -0.0634 0.0139 -0.0384 -0.0000 0.0146
7 F :dxz -0.0131 -0.0231 -0.6169 0.1524 -0.2364 0.0000 -0.1059
8 F :fxxx 0.0001 -0.0125 -0.0026 -0.0317 -0.0211 0.0141 0.0702
9 F :fxyy 0.0001 -0.0125 -0.0026 -0.0317 -0.0211 -0.0422 0.0702
10 F :fxzz 0.0009 -0.0113 0.0015 -0.0324 0.0135 0.0000 0.0783
11 F :fxxx -0.0011 -0.2481 -0.0377 -0.7557 -0.1395 -0.1488 1.0436
12 F :fxyy -0.0011 -0.2481 -0.0377 -0.7557 -0.1395 0.4463 1.0436
13 F :fxzz 0.0035 -0.2514 -0.0543 -0.7621 -0.6063 -0.0000 0.9437
14 F :g500 -0.0003 0.0009 0.0117 -0.0020 0.0379 0.0018 0.0141
15 F :g500 -0.0003 0.0009 0.0117 -0.0020 0.0379 -0.0053 0.0141
16 F :g500 -0.0008 0.0004 0.0125 -0.0025 0.0434 -0.0000 0.0127
Orbital 8 9 10 11
1 F :px 0.0207 0.2434 0.0000 5.3028
2 F :px -0.0395 -0.2274 -0.0000 -2.5163
3 F :px 0.3799 0.3501 -0.0000 -5.7948
4 F :px -0.0240 -0.0962 -0.0000 -1.0790
5 F :dxz 0.1493 -0.0144 0.0000 -0.0248
6 F :dxz 0.0046 0.4411 -0.0000 0.3411
7 F :dxz -0.4394 -0.0228 -0.0000 0.0002
8 F :fxxx -0.0050 -0.0070 -0.0018 0.0485
9 F :fxyy -0.0050 -0.0070 0.0055 0.0485
10 F :fxzz -0.0151 0.0148 0.0000 0.0264
11 F :fxxx -0.1191 -0.0511 -0.0031 0.5648
12 F :fxyy -0.1191 -0.0511 0.0094 0.5648
13 F :fxzz 0.0965 -0.1060 0.0000 0.5594
14 F :g500 0.0878 0.1107 -0.1437 -0.0549
15 F :g500 0.0878 0.1107 0.4312 -0.0549
16 F :g500 0.1088 -0.2541 0.0000 -0.0259
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :py 0.6814 0.3318 -0.1851 -0.7102 0.1498 -0.0000 -0.5761
2 F :py -0.0054 -0.5031 -0.0863 -1.6177 -0.3403 -0.0000 1.2547
3 F :py 0.0026 2.3867 0.3636 6.9689 1.6676 0.0000 -6.8073
4 F :py -0.0248 -1.0820 -0.0246 -0.6697 -0.2270 -0.0000 0.6607
5 F :dyz -0.0022 -0.0008 -0.0089 0.0013 0.0507 -0.0000 0.0242
6 F :dyz -0.0031 -0.0015 -0.0634 0.0139 -0.0384 -0.0000 0.0146
7 F :dyz -0.0131 -0.0231 -0.6169 0.1524 -0.2364 0.0000 -0.1059
8 F :fxxy 0.0001 -0.0125 -0.0026 -0.0317 -0.0211 -0.0422 0.0702
9 F :fyyy 0.0001 -0.0125 -0.0026 -0.0317 -0.0211 0.0141 0.0702
10 F :fyzz 0.0009 -0.0113 0.0015 -0.0324 0.0135 0.0000 0.0783
11 F :fxxy -0.0011 -0.2481 -0.0377 -0.7557 -0.1395 0.4463 1.0436
12 F :fyyy -0.0011 -0.2481 -0.0377 -0.7557 -0.1395 -0.1488 1.0436
13 F :fyzz 0.0035 -0.2514 -0.0543 -0.7621 -0.6063 -0.0000 0.9437
14 F :g500 -0.0003 0.0009 0.0117 -0.0020 0.0379 -0.0053 0.0141
15 F :g500 -0.0003 0.0009 0.0117 -0.0020 0.0379 0.0018 0.0141
16 F :g500 -0.0008 0.0004 0.0125 -0.0025 0.0434 -0.0000 0.0127
Orbital 8 9 10 11
1 F :py 0.0207 0.2434 -0.0000 5.3028
2 F :py -0.0395 -0.2274 0.0000 -2.5163
3 F :py 0.3799 0.3501 0.0000 -5.7948
4 F :py -0.0240 -0.0962 0.0000 -1.0790
5 F :dyz 0.1493 -0.0144 0.0000 -0.0248
6 F :dyz 0.0046 0.4411 -0.0000 0.3411
7 F :dyz -0.4394 -0.0228 -0.0000 0.0002
8 F :fxxy -0.0050 -0.0070 0.0055 0.0485
9 F :fyyy -0.0050 -0.0070 -0.0018 0.0485
10 F :fyzz -0.0151 0.0148 0.0000 0.0264
11 F :fxxy -0.1191 -0.0511 0.0094 0.5648
12 F :fyyy -0.1191 -0.0511 -0.0031 0.5648
13 F :fyzz 0.0965 -0.1060 -0.0000 0.5594
14 F :g500 0.0878 0.1107 0.4312 -0.0549
15 F :g500 0.0878 0.1107 -0.1437 -0.0549
16 F :g500 0.1088 -0.2541 -0.0000 -0.0259
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :dxy 0.0077 -0.0011 0.1473 -0.0112 -0.0000 -0.1782 -0.0341
2 F :dxy 0.0531 0.0176 0.0444 0.0053 0.0000 3.9179 0.8825
3 F :dxy 0.6876 0.1024 -0.4621 -0.0168 0.0000 0.1083 -0.0033
4 F :fxyz 0.0009 -0.0653 -0.0002 0.0238 -0.0000 -0.1827 0.7861
5 F :fxyz -0.0167 0.6841 -0.0194 0.0493 0.0000 0.0772 -0.3066
6 F :g500 -0.0143 -0.0020 0.0953 -0.0758 -0.2041 -0.4979 -0.1067
7 F :g500 -0.0143 -0.0020 0.0953 -0.0758 0.2041 -0.4979 -0.1067
8 F :g500 -0.0137 -0.0138 0.1020 0.4538 -0.0000 -0.4865 -0.1374
Orbital 8
1 F :dxy -3.7856
2 F :dxy 15.3351
3 F :dxy -0.4302
6 F :g500 -1.6352
7 F :g500 -1.6352
8 F :g500 -1.6429
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :s 0.7083 -0.0040 0.0014 0.0344 0.0931 0.0000 -0.1024
2 F :s 0.0043 0.7052 -0.2619 0.0558 0.1410 0.0000 -0.6056
3 F :s -0.0002 0.0088 -0.0088 -0.2784 -1.1941 -0.0000 0.8982
4 F :s -0.0012 0.0041 0.0461 0.1891 -1.1411 0.0000 -1.1285
5 F :s -0.0013 0.0138 -0.6580 -0.2770 9.8234 -0.0000 0.1294
6 F :pz -0.0054 0.1160 0.6786 -0.4347 0.0812 0.0000 -0.6923
7 F :pz 0.0032 -0.0008 0.0561 0.2794 -0.1971 -0.0000 -0.6551
8 F :pz 0.0017 -0.0165 -0.2878 -1.5313 0.9807 0.0000 3.3083
9 F :pz 0.0011 -0.0151 0.6428 1.6617 -3.0669 0.0000 -1.1479
10 F :dxx -0.0005 0.0022 -0.0022 -0.0114 -0.0354 -0.0026 0.0308
11 F :dyy -0.0005 0.0022 -0.0022 -0.0114 -0.0354 0.0026 0.0308
12 F :dzz -0.0001 0.0004 -0.0000 -0.0132 -0.0358 -0.0000 0.0347
13 F :dxx 0.0012 -0.0007 -0.0021 -0.0209 -0.0810 -0.0379 0.0618
14 F :dyy 0.0012 -0.0007 -0.0021 -0.0209 -0.0810 0.0379 0.0618
15 F :dzz -0.0009 -0.0005 0.0043 -0.0071 -0.1084 0.0000 0.0545
16 F :dxx 0.0000 0.0051 0.0107 -0.1175 -1.0553 -0.4049 0.3185
17 F :dyy 0.0000 0.0051 0.0107 -0.1175 -1.0553 0.4049 0.3185
18 F :dzz 0.0004 -0.0002 -0.0043 -0.3065 -0.9334 -0.0000 1.1051
19 F :fxxz -0.0001 -0.0000 0.0028 0.0121 -0.0047 0.0008 -0.0299
20 F :fyyz -0.0001 -0.0000 0.0028 0.0121 -0.0047 -0.0008 -0.0299
21 F :fzzz -0.0001 0.0002 0.0024 0.0084 -0.0030 0.0000 -0.0209
22 F :fxxz 0.0000 0.0007 0.0329 0.1526 -0.0903 -0.0076 -0.3659
23 F :fyyz 0.0000 0.0007 0.0329 0.1526 -0.0903 0.0076 -0.3659
24 F :fzzz -0.0001 0.0014 0.0377 0.1797 -0.1105 -0.0000 -0.4430
25 F :g500 -0.0002 0.0004 -0.0005 -0.0041 -0.0121 0.0085 0.0132
26 F :g500 -0.0003 0.0009 -0.0009 -0.0083 -0.0241 0.0000 0.0263
27 F :g500 -0.0001 0.0006 -0.0001 -0.0049 -0.0282 0.0080 0.0136
28 F :g500 -0.0002 0.0004 -0.0005 -0.0041 -0.0121 -0.0085 0.0132
29 F :g500 -0.0001 0.0006 -0.0001 -0.0049 -0.0282 -0.0080 0.0136
30 F :g500 0.0000 0.0001 0.0000 -0.0041 -0.0119 -0.0000 0.0088
Orbital 8 9 10 11 12
1 F :s -0.2075 0.0523 0.1036 -0.0000 -0.3778
2 F :s -1.1946 0.2730 0.1449 -0.0000 -0.8629
3 F :s 2.5209 -1.2426 -1.0972 0.0000 6.1872
4 F :s -1.0704 0.9593 2.0558 -0.0000 -8.6985
5 F :s -10.1101 -0.1324 -1.2736 -0.0000 -7.8785
6 F :pz 0.1556 0.1140 -0.2612 -0.0000 0.1067
7 F :pz 0.2460 -3.9687 0.4705 0.0000 0.0996
8 F :pz -1.2133 15.7857 -3.9572 0.0000 -0.8519
9 F :pz 2.3946 0.0871 1.1904 0.0000 1.4855
10 F :dxx 0.0733 -0.0308 -0.0613 -0.0362 0.1478
11 F :dyy 0.0733 -0.0308 -0.0613 0.0362 0.1478
12 F :dzz 0.0646 0.0031 -0.0064 0.0000 0.1983
13 F :dxx 0.1952 -0.0459 -0.1064 -0.0102 0.4487
14 F :dyy 0.1952 -0.0459 -0.1064 0.0102 0.4487
15 F :dzz 0.1902 -0.2397 0.0161 0.0000 0.5791
16 F :dxx 1.9291 -0.3693 -0.0247 0.0731 2.1881
17 F :dyy 1.9291 -0.3693 -0.0247 -0.0731 2.1881
18 F :dzz 1.2100 -2.5598 -0.8367 0.0000 1.5593
19 F :fxxz 0.0084 -0.0237 0.0725 -0.0261 0.0120
20 F :fyyz 0.0084 -0.0237 0.0725 0.0261 0.0120
21 F :fzzz 0.0033 -0.0244 0.0532 -0.0000 0.0006
22 F :fxxz 0.1170 -1.4759 0.6342 0.3478 0.0978
23 F :fyyz 0.1170 -1.4759 0.6342 -0.3478 0.0978
24 F :fzzz 0.1630 -1.5166 0.7970 -0.0000 0.1759
25 F :g500 0.0240 -0.0203 -0.0254 -0.0239 0.0519
26 F :g500 0.0480 -0.0406 -0.0509 0.0000 0.1038
27 F :g500 0.0598 -0.0068 -0.0044 -0.0172 0.1457
28 F :g500 0.0240 -0.0203 -0.0254 0.0239 0.0519
29 F :g500 0.0598 -0.0068 -0.0044 0.0172 0.1457
30 F :g500 0.0269 0.0164 0.0027 0.0000 0.0753
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :px 0.7523 -0.3060 -0.5020 0.4154 0.0000 0.6160 -0.2251
2 F :px -0.0034 0.5728 -1.2468 1.4662 -0.0000 -1.5609 0.3547
3 F :px -0.0031 -2.6524 5.3750 -6.0443 0.0000 7.9381 -1.5086
4 F :px 0.0209 1.7161 -1.1252 0.4275 -0.0000 -0.9909 -0.0487
5 F :dxz 0.0001 0.0023 0.0009 -0.0060 0.0000 -0.0312 -0.1669
6 F :dxz -0.0001 0.0033 0.0743 0.0878 0.0000 -0.0126 0.0085
7 F :dxz 0.0018 -0.0121 0.7412 0.9506 -0.0000 0.0381 0.7383
8 F :fxxx 0.0002 0.0124 -0.0235 0.0222 0.0134 -0.0731 0.0120
9 F :fxyy 0.0002 0.0124 -0.0235 0.0222 -0.0401 -0.0731 0.0120
10 F :fxzz 0.0007 0.0118 -0.0226 0.0247 -0.0000 -0.0729 0.0108
11 F :fxxx 0.0004 0.2732 -0.5764 0.6446 -0.1528 -1.1534 0.2075
12 F :fxyy 0.0004 0.2732 -0.5764 0.6446 0.4584 -1.1534 0.2075
13 F :fxzz 0.0011 0.2714 -0.5748 0.6494 -0.0000 -1.0993 0.2838
14 F :g500 0.0000 0.0015 -0.0166 -0.0212 -0.0007 -0.0187 -0.1095
15 F :g500 0.0000 0.0015 -0.0166 -0.0212 0.0021 -0.0187 -0.1095
16 F :g500 0.0001 0.0012 -0.0130 -0.0173 0.0000 -0.0192 -0.0938
Orbital 8 9 10 11
1 F :px 0.0161 0.0000 1.2928 5.0319
2 F :px 0.6501 -0.0000 -0.5922 -2.2945
3 F :px -2.3516 -0.0000 -1.5622 -5.8593
4 F :px -0.0853 -0.0000 -0.3059 -0.9065
5 F :dxz -0.0552 0.0000 -0.0173 0.0335
6 F :dxz 0.0719 -0.0000 0.5662 -0.8692
7 F :dxz 1.1089 0.0000 0.2686 -0.0801
8 F :fxxx -0.0085 0.0047 0.0559 0.0205
9 F :fxyy -0.0085 -0.0140 0.0559 0.0205
10 F :fxzz 0.0450 0.0000 -0.1272 0.1083
11 F :fxxx 0.3995 0.0009 0.1544 0.5778
12 F :fxyy 0.3995 -0.0028 0.1544 0.5778
13 F :fxzz -0.4645 0.0000 0.0423 0.5932
14 F :g500 -0.0349 -0.1449 -0.2315 0.1407
15 F :g500 -0.0349 0.4346 -0.2315 0.1407
16 F :g500 -0.0571 0.0000 0.1337 0.0714
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :py 0.7523 -0.3060 -0.5020 0.4154 -0.0000 0.6160 -0.2251
2 F :py -0.0034 0.5728 -1.2468 1.4662 -0.0000 -1.5609 0.3547
3 F :py -0.0031 -2.6524 5.3750 -6.0443 0.0000 7.9381 -1.5086
4 F :py 0.0209 1.7161 -1.1252 0.4275 -0.0000 -0.9909 -0.0487
5 F :dyz 0.0001 0.0023 0.0009 -0.0060 -0.0000 -0.0312 -0.1669
6 F :dyz -0.0001 0.0033 0.0743 0.0878 0.0000 -0.0126 0.0085
7 F :dyz 0.0018 -0.0121 0.7412 0.9506 -0.0000 0.0381 0.7383
8 F :fxxy 0.0002 0.0124 -0.0235 0.0222 -0.0401 -0.0731 0.0120
9 F :fyyy 0.0002 0.0124 -0.0235 0.0222 0.0134 -0.0731 0.0120
10 F :fyzz 0.0007 0.0118 -0.0226 0.0247 -0.0000 -0.0729 0.0108
11 F :fxxy 0.0004 0.2732 -0.5764 0.6446 0.4584 -1.1534 0.2075
12 F :fyyy 0.0004 0.2732 -0.5764 0.6446 -0.1528 -1.1534 0.2075
13 F :fyzz 0.0011 0.2714 -0.5748 0.6494 -0.0000 -1.0993 0.2838
14 F :g500 0.0000 0.0015 -0.0166 -0.0212 0.0021 -0.0187 -0.1095
15 F :g500 0.0000 0.0015 -0.0166 -0.0212 -0.0007 -0.0187 -0.1095
16 F :g500 0.0001 0.0012 -0.0130 -0.0173 -0.0000 -0.0192 -0.0938
Orbital 8 9 10 11
1 F :py 0.0161 0.0000 1.2928 5.0319
2 F :py 0.6501 -0.0000 -0.5922 -2.2945
3 F :py -2.3516 -0.0000 -1.5622 -5.8593
4 F :py -0.0853 -0.0000 -0.3059 -0.9065
5 F :dyz -0.0552 0.0000 -0.0173 0.0335
6 F :dyz 0.0719 -0.0000 0.5662 -0.8692
7 F :dyz 1.1089 -0.0000 0.2686 -0.0801
8 F :fxxy -0.0085 -0.0140 0.0559 0.0205
9 F :fyyy -0.0085 0.0047 0.0559 0.0205
10 F :fyzz 0.0450 0.0000 -0.1272 0.1083
11 F :fxxy 0.3995 -0.0028 0.1544 0.5778
12 F :fyyy 0.3995 0.0009 0.1544 0.5778
13 F :fyzz -0.4645 0.0000 0.0423 0.5932
14 F :g500 -0.0349 0.4346 -0.2315 0.1407
15 F :g500 -0.0349 -0.1449 -0.2315 0.1407
16 F :g500 -0.0571 0.0000 0.1337 0.0714
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :dxy 0.0053 0.0723 0.1425 -0.0000 0.0074 -0.1967 0.0398
2 F :dxy 0.0758 0.0203 0.0025 0.0000 -0.0657 4.0427 -0.6118
3 F :dxy 0.8099 -0.1461 -0.5903 0.0000 0.0566 0.1325 -0.0999
4 F :fxyz -0.0017 0.0521 -0.0325 0.0000 -0.1014 -0.1118 -0.8217
5 F :fxyz 0.0151 -0.6956 0.4344 -0.0000 -0.0465 0.0415 0.4510
6 F :g500 -0.0170 0.0478 0.0904 -0.2042 -0.0735 -0.5112 0.0941
7 F :g500 -0.0170 0.0478 0.0904 0.2042 -0.0735 -0.5112 0.0941
8 F :g500 -0.0159 0.0345 0.1016 -0.0000 0.4731 -0.5168 -0.0027
Orbital 8
1 F :dxy -3.7924
2 F :dxy 15.3373
3 F :dxy -0.4783
6 F :g500 -1.6344
7 F :g500 -1.6344
8 F :g500 -1.6280
Total CPU time used in SIRIUS : 0.65 seconds
Total wall time used in SIRIUS : 0.36 seconds
Date and time (Linux) : Wed Jan 22 20:06:09 2020
Host name : nazare085.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 -26.4194
Freezing HF-orbital 71 of symmetry 5 and with orbital energy -26.4191
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 : -199.3387949519680262
Iter. 1: Coupled cluster CC2 energy : -199.3387593759094898
Iter. 2: Coupled cluster CC2 energy : -199.3447041319788582
Iter. 3: Coupled cluster CC2 energy : -199.3456540774290602
Iter. 4: Coupled cluster CC2 energy : -199.3455643070835208
Iter. 5: Coupled cluster CC2 energy : -199.3455562368331471
Iter. 6: Coupled cluster CC2 energy : -199.3455645116783330
Iter. 7: Coupled cluster CC2 energy : -199.3455642584486611
Iter. 8: Coupled cluster CC2 energy : -199.3455642662072762
CC2 energy converged to within 0.10D-07 is -199.345564266207
Final 2-norm of the CC vector function: 5.24504637D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.7748967107
Total MP2 energy: -199.3387949520
Total CC2 energy: -199.3455642662
+--------------------------------------------+
! 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. 28
Start vector guessed from diagonal
... selected element no.113
Start vector guessed from diagonal
... selected element no.128
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8879666000 24.1628003180
2 0.9071445224 24.6846581332
3 0.9106101517 24.7789627040
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.457597666214212
@@ 1 2 -198.438419743799727
@@ 1 3 -198.434954114486800
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.1628 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9097 %
Double Excitation Contribution : 4.0903 %
||T1||/||T2|| : 4.8423
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 | | 0.198303 |
| 3 3 | 1 1 | 70 | | -0.198303 |
| 6 6 | 1 1 | 113 | | -0.662085 |
| 7 7 | 1 1 | 128 | | 0.662085 |
+-----------------------------------------------------------------------------+
| 6 2 6 2 | 1 1 1 1 | 113 55 | 6383 | -0.043285 |
| 7 3 7 3 | 1 1 1 1 | 128 70 | 8198 | 0.043285 |
| 6 5 2 1 | 1 1 1 2 | 57 29 | 28920 | -0.071348 |
| 7 5 3 1 | 1 1 1 2 | 72 29 | 29880 | 0.071348 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.195867
Printed all double excitations greater than 0.040449
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.6847 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7400 %
Double Excitation Contribution : 4.2600 %
||T1||/||T2|| : 4.7407
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 | | 0.864175 |
| 2 2 | 1 1 | 55 | | 0.277705 |
| 3 3 | 1 1 | 70 | | 0.277705 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 2 1 2 2 | 30 29 | 27759 | -0.056986 |
| 1 5 5 1 | 1 1 1 2 | 87 29 | 31065 | 0.047119 |
| 2 5 6 1 | 1 1 1 2 | 114 29 | 33765 | 0.052454 |
| 3 5 7 1 | 1 1 1 2 | 129 29 | 35580 | 0.052454 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9550
Printed all single excitations greater than 0.195694
Printed all double excitations greater than 0.041280
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.7790 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6939 %
Double Excitation Contribution : 6.3061 %
||T1||/||T2|| : 3.8546
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 | | -0.361273 |
| 2 2 | 1 1 | 55 | | 0.312833 |
| 3 3 | 1 1 | 70 | | 0.312833 |
| 6 6 | 1 1 | 113 | | 0.546970 |
| 7 7 | 1 1 | 128 | | 0.546970 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 57 29 | 28920 | 0.082232 |
| 7 5 3 1 | 1 1 1 2 | 72 29 | 29880 | 0.082232 |
| 2 5 6 1 | 1 1 1 2 | 114 29 | 33765 | 0.073718 |
| 3 5 7 1 | 1 1 1 2 | 129 29 | 35580 | 0.073718 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.193591
Printed all double excitations greater than 0.050224
--------------------------
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. 28
Start vector guessed from diagonal
... selected element no.113
Start vector guessed from diagonal
... selected element no.128
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8324955885 22.6533573105
2 0.8688161272 23.6416894456
3 0.8881950631 24.1690171146
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.513068677754518
@@ 1 2 -198.476748138985329
@@ 1 3 -198.457369203135897
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.6534 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9379 %
Double Excitation Contribution (+/-): 0.4749 % / 0.5872 %
||T1||/||T2|| : 9.6517
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 | | 0.253118 |
| 2 2 | 1 1 | 55 | | -0.377839 |
| 3 3 | 1 1 | 70 | | -0.377839 |
| 6 6 | 1 1 | 113 | | 0.545146 |
| 7 7 | 1 1 | 128 | | 0.545146 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 57 29 | (+) 28920 | 0.020682 |
| 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 28920 | -0.025199 |
| 7 5 3 1 | 1 1 1 2 | 72 29 | (+) 29880 | 0.020682 |
| 7 5 3 1 | 1 1 1 2 | 72 29 | (-) 29880 | -0.025199 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.198935
Printed all double excitations greater than 0.020611
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.6417 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6818 %
Double Excitation Contribution (+/-): 0.4310 % / 0.8872 %
||T1||/||T2|| : 8.6523
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 | | -0.331131 |
| 3 3 | 1 1 | 70 | | 0.331131 |
| 6 6 | 1 1 | 113 | | 0.616646 |
| 7 7 | 1 1 | 128 | | -0.616646 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 128 113 | (-) 8241 | -0.026285 |
| 6 5 2 1 | 1 1 1 2 | 57 29 | (+) 28920 | 0.027702 |
| 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 28920 | -0.029641 |
| 7 5 3 1 | 1 1 1 2 | 72 29 | (+) 29880 | -0.027702 |
| 7 5 3 1 | 1 1 1 2 | 72 29 | (-) 29880 | 0.029641 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.198677
Printed all double excitations greater than 0.022962
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.1690 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8007 %
Double Excitation Contribution (+/-): 0.3871 % / 0.8122 %
||T1||/||T2|| : 9.0764
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 | | 0.904744 |
| 5 5 | 1 1 | 85 | | -0.320014 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 55 28 | (-) 1513 | 0.022047 |
| 3 1 3 1 | 1 1 1 2 | 70 28 | (-) 2443 | 0.022047 |
| 5 1 5 1 | 1 1 1 2 | 85 28 | (+) 3598 | -0.031946 |
| 5 5 1 1 | 2 1 2 2 | 30 29 | (-) 27759 | 0.024533 |
| 1 5 5 1 | 1 1 1 2 | 87 29 | (-) 31065 | -0.024366 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9613
Printed all single excitations greater than 0.198797
Printed all double excitations greater than 0.021903
*******************************************************************************
--------------------------
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 0.2272735219 6.1844271246
2 0.7339633900 19.9721598014
3 0.8219929100 22.3675648915
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.118290744328334
@@ 2 2 -198.611600876205159
@@ 2 3 -198.523571356219946
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1844 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1772 %
Double Excitation Contribution : 3.8228 %
||T1||/||T2|| : 5.0158
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 | | 0.956447 |
| 5 6 | 2 1 | 82 | | -0.205028 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.110654 |
| 6 5 1 1 | 13 10 2 2 | 28 38 | 30536 | -0.052612 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.196140
Printed all double excitations greater than 0.039104
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.9722 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6266 %
Double Excitation Contribution : 5.3734 %
||T1||/||T2|| : 4.1964
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 82 | | 0.944823 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 15 17 1 1 | 15 101 | 11615 | -0.046516 |
| 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | 0.102987 |
| 5 5 2 1 | 25 11 1 2 | 55 39 | 30679 | -0.057034 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9533
Printed all single excitations greater than 0.194552
Printed all double excitations greater than 0.046361
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.3676 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2413 %
Double Excitation Contribution : 6.7587 %
||T1||/||T2|| : 3.7143
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 | | 0.955795 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 11 2 2 | 23 38 | 4315 | 0.053300 |
| 6 1 1 5 | 12 15 1 1 | 12 101 | 37828 | 0.151537 |
| 6 1 1 5 | 13 15 1 1 | 13 101 | 37829 | -0.068962 |
| 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | 0.058974 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.193123
Printed all double excitations greater than 0.051995
*******************************************************************************
--------------------------
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 0.1773753042 4.8266275524
2 0.7195264165 19.5793097678
3 0.8044672041 21.8906661761
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.168188961990069
@@ 2 2 -198.626037849736718
@@ 2 3 -198.541097062070293
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8266 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8790 %
Double Excitation Contribution (+/-): 0.2877 % / 0.8333 %
||T1||/||T2|| : 9.3918
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 | | 0.965454 |
| 5 6 | 2 1 | 82 | | -0.224599 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.047267 |
| 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | 0.024498 |
| 4 5 7 1 | 4 10 1 2 | 112 38 | (-) 30620 | -0.023532 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.198876
Printed all double excitations greater than 0.021176
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.5793 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1780 %
Double Excitation Contribution (+/-): 0.6360 % / 1.1860 %
||T1||/||T2|| : 7.3405
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 | | 0.234272 |
| 5 6 | 1 1 | 81 | | 0.202400 |
| 5 6 | 2 1 | 82 | | 0.934077 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 24 11 1 2 | 54 39 | (+) 30678 | 0.052104 |
| 5 5 2 1 | 24 11 1 2 | 54 39 | (-) 30678 | -0.048788 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.198170
Printed all double excitations greater than 0.026997
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.8907 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2180 %
Double Excitation Contribution (+/-): 1.0649 % / 1.7171 %
||T1||/||T2|| : 5.9115
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 | | 0.946765 |
| 5 6 | 2 1 | 82 | | -0.199415 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 5 15 2 1 | 20 99 | (+) 11388 | -0.068968 |
| 1 5 2 5 | 16 16 1 1 | 46 100 | (+) 11530 | 0.033372 |
| 6 1 1 5 | 12 15 1 1 | 12 101 | (-) 37828 | -0.077444 |
| 6 1 1 5 | 13 15 1 1 | 13 101 | (-) 37829 | 0.034989 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.197198
Printed all double excitations greater than 0.033358
*******************************************************************************
--------------------------
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 0.2272735219 6.1844271246
2 0.7339633900 19.9721598014
3 0.8219929100 22.3675648915
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.118290744328306
@@ 3 2 -198.611600876205131
@@ 3 3 -198.523571356219946
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1844 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1772 %
Double Excitation Contribution : 3.8228 %
||T1||/||T2|| : 5.0158
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 | | 0.956447 |
| 5 7 | 2 1 | 90 | | -0.205028 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.110654 |
| 7 5 1 1 | 12 20 1 2 | 12 48 | 31680 | -0.052612 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.196140
Printed all double excitations greater than 0.039104
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.9722 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6266 %
Double Excitation Contribution : 5.3734 %
||T1||/||T2|| : 4.1964
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 90 | | 0.944823 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 6 27 1 1 | 6 111 | 12766 | -0.046516 |
| 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | 0.102987 |
| 5 5 3 1 | 1 21 1 2 | 39 49 | 31823 | -0.057034 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9533
Printed all single excitations greater than 0.194552
Printed all double excitations greater than 0.046361
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.3676 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2413 %
Double Excitation Contribution : 6.7587 %
||T1||/||T2|| : 3.7143
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 | | 0.955795 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 14 21 1 2 | 14 48 | 5466 | 0.053300 |
| 1 1 7 5 | 23 24 1 1 | 112 110 | 38972 | 0.151537 |
| 1 1 7 5 | 24 24 1 1 | 113 110 | 38973 | -0.068962 |
| 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | 0.058974 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.193123
Printed all double excitations greater than 0.051995
*******************************************************************************
--------------------------
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 0.1773753042 4.8266275524
2 0.7195264165 19.5793097678
3 0.8044672041 21.8906661761
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.168188961990069
@@ 3 2 -198.626037849736718
@@ 3 3 -198.541097062070321
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8266 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8790 %
Double Excitation Contribution (+/-): 0.2877 % / 0.8333 %
||T1||/||T2|| : 9.3918
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 | | 0.965454 |
| 5 7 | 2 1 | 90 | | -0.224599 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.047267 |
| 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | 0.024498 |
| 1 5 7 1 | 22 20 1 2 | 111 48 | (-) 31779 | -0.023532 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.198876
Printed all double excitations greater than 0.021176
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.5793 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1780 %
Double Excitation Contribution (+/-): 0.6360 % / 1.1860 %
||T1||/||T2|| : 7.3405
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 | | 0.234272 |
| 5 7 | 1 1 | 89 | | 0.202400 |
| 5 7 | 2 1 | 90 | | 0.934077 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 8 21 1 2 | 38 49 | (+) 31822 | 0.052104 |
| 8 5 2 1 | 8 21 1 2 | 38 49 | (-) 31822 | -0.048788 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.198170
Printed all double excitations greater than 0.026997
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.8907 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2180 %
Double Excitation Contribution (+/-): 1.0649 % / 1.7171 %
||T1||/||T2|| : 5.9115
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 | | 0.946765 |
| 5 7 | 2 1 | 90 | | -0.199415 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 7 26 2 1 | 22 110 | (+) 12666 | 0.033372 |
| 5 5 7 5 | 24 24 1 1 | 112 108 | (+) 12524 | -0.068968 |
| 1 1 7 5 | 23 24 1 1 | 112 110 | (-) 38972 | -0.077444 |
| 1 1 7 5 | 24 24 1 1 | 113 110 | (-) 38973 | 0.034989 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.197198
Printed all double excitations greater than 0.033358
*******************************************************************************
--------------------------
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. 70
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no. 17
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8879663916 24.1627946480
2 0.8880970166 24.1663491339
3 0.9235994633 25.1324198518
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.457597874582319
@@ 4 2 -198.457467249625239
@@ 4 3 -198.421964802912896
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.1628 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5456 %
Double Excitation Contribution : 4.4544 %
||T1||/||T2|| : 4.6314
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 | | -0.197812 |
| 3 2 | 1 1 | 17 | | -0.198044 |
| 6 7 | 1 1 | 70 | | 0.660463 |
| 7 6 | 1 1 | 55 | | 0.661190 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 2 26 2 2 | 10 54 | 43302 | 0.071178 |
| 4 5 5 1 | 3 28 1 1 | 49 28 | 41157 | 0.071256 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.195495
Printed all double excitations greater than 0.042211
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.1663 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8211 %
Double Excitation Contribution : 4.1789 %
||T1||/||T2|| : 4.7885
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 | | -0.212626 |
| 3 2 | 1 1 | 17 | | 0.212508 |
| 6 7 | 1 1 | 70 | | 0.657251 |
| 7 6 | 1 1 | 55 | | -0.656859 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 2 26 2 2 | 10 54 | 43302 | 0.070086 |
| 4 5 5 1 | 3 28 1 1 | 49 28 | 41157 | -0.070044 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.195777
Printed all double excitations greater than 0.040885
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.1324 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8249 %
Double Excitation Contribution : 7.1751 %
||T1||/||T2|| : 3.5968
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 | | 0.655290 |
| 3 2 | 1 1 | 17 | | 0.655115 |
+-----------------------------------------------------------------------------+
| 7 1 2 5 | 7 7 1 1 | 23 93 | 46591 | 0.111200 |
| 3 2 6 6 | 14 5 1 1 | 68 118 | 48736 | 0.111231 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9398
Printed all single excitations greater than 0.192691
Printed all double excitations greater than 0.053573
*******************************************************************************
--------------------------
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. 70
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no. 17
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8688162446 23.6416926397
2 0.8885409797 24.1784299838
3 0.9197376835 25.0273354775
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.476748021604607
@@ 4 2 -198.457023286549600
@@ 4 3 -198.425826582729798
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.6417 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6818 %
Double Excitation Contribution (+/-): 0.4310 % / 0.8872 %
||T1||/||T2|| : 8.6523
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 | | -0.331129 |
| 3 2 | 1 1 | 17 | | -0.331125 |
| 6 7 | 1 1 | 70 | | 0.616649 |
| 7 6 | 1 1 | 55 | | 0.616646 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 2 26 2 2 | 10 54 | (+) 43302 | 0.027703 |
| 8 5 1 1 | 2 26 2 2 | 10 54 | (-) 43302 | -0.029642 |
| 4 5 5 1 | 3 28 1 1 | 49 28 | (+) 41157 | 0.027703 |
| 4 5 5 1 | 3 28 1 1 | 49 28 | (-) 41157 | -0.029642 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.198677
Printed all double excitations greater than 0.022962
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.1784 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3800 %
Double Excitation Contribution (+/-): 0.5380 % / 1.0819 %
||T1||/||T2|| : 7.7929
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 | | -0.216350 |
| 3 2 | 1 1 | 17 | | 0.216346 |
| 6 7 | 1 1 | 70 | | 0.665504 |
| 7 6 | 1 1 | 55 | | -0.665496 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 2 26 2 2 | 10 54 | (+) 43302 | 0.033188 |
| 8 5 1 1 | 2 26 2 2 | 10 54 | (-) 43302 | -0.035481 |
| 4 5 5 1 | 3 28 1 1 | 49 28 | (+) 41157 | -0.033188 |
| 4 5 5 1 | 3 28 1 1 | 49 28 | (-) 41157 | 0.035481 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.198373
Printed all double excitations greater than 0.025456
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.0273 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8403 %
Double Excitation Contribution (+/-): 1.2377 % / 1.9220 %
||T1||/||T2|| : 5.5361
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 | | 0.616085 |
| 3 2 | 1 1 | 17 | | 0.615997 |
| 6 7 | 1 1 | 70 | | 0.320819 |
| 7 6 | 1 1 | 55 | | 0.320771 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 2 | 81 16 | (+) 1821 | -0.051418 |
| 3 5 1 6 | 1 9 2 1 | 16 89 | (+) 10224 | -0.051431 |
| 7 1 2 5 | 7 7 1 1 | 23 93 | (-) 46591 | -0.056020 |
| 3 2 6 6 | 14 5 1 1 | 68 118 | (-) 48736 | -0.056034 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.196815
Printed all double excitations greater than 0.035551
*******************************************************************************
--------------------------
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. 29
Start vector guessed from diagonal
... selected element no.129
Start vector guessed from diagonal
... selected element no.114
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5999344908 16.3250479287
2 0.7604145602 20.6919327567
3 0.8262023258 22.4821089228
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.745629775452414
@@ 5 2 -198.585149705997850
@@ 5 3 -198.519361940394873
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.3250 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5980 %
Double Excitation Contribution : 3.4020 %
||T1||/||T2|| : 5.3286
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 | | -0.300042 |
| 3 7 | 1 1 | 129 | | -0.300042 |
| 5 1 | 1 2 | 29 | | 0.863565 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 28 3 2 2 | 56 30 | 4203 | -0.041017 |
| 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.075281 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.196569
Printed all double excitations greater than 0.036889
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.6919 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1142 %
Double Excitation Contribution : 4.8858 %
||T1||/||T2|| : 4.4122
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 | | -0.687363 |
| 3 7 | 1 1 | 129 | | 0.687363 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 2 1 2 | 27 29 | 4031 | -0.080664 |
| 5 1 1 1 | 14 2 2 2 | 42 29 | 4046 | 0.080664 |
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.069113 |
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | 0.069113 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.195053
Printed all double excitations greater than 0.044208
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.4821 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2981 %
Double Excitation Contribution : 5.7019 %
||T1||/||T2|| : 4.0667
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 | | 0.592887 |
| 3 7 | 1 1 | 129 | | 0.592887 |
| 5 1 | 1 2 | 29 | | 0.383944 |
| 5 1 | 2 2 | 30 | | 0.236725 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 2 1 2 | 27 29 | 4031 | 0.087259 |
| 5 1 1 1 | 14 2 2 2 | 42 29 | 4046 | 0.087259 |
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | 0.064044 |
| 1 6 5 6 | 14 1 1 1 | 100 113 | 16116 | 0.052695 |
| 6 7 2 7 | 14 1 1 1 | 70 128 | 18231 | 0.052695 |
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | 0.064044 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.194214
Printed all double excitations greater than 0.047757
*******************************************************************************
--------------------------
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. 29
Start vector guessed from diagonal
... selected element no.129
Start vector guessed from diagonal
... selected element no.114
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3604890048 9.8094048121
2 0.7262591378 19.7625164359
3 0.7475918841 20.3430099892
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.985075261443853
@@ 5 2 -198.619305128362186
@@ 5 3 -198.597972382154097
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8094 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4810 %
Double Excitation Contribution (+/-): 0.1388 % / 0.3802 %
||T1||/||T2|| : 13.8444
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 | | 0.960094 |
| 5 1 | 2 2 | 30 | | -0.254589 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.014643 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9934
Printed all single excitations greater than 0.199480
Printed all double excitations greater than 0.014409
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.7625 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4418 %
Double Excitation Contribution (+/-): 0.6627 % / 0.8956 %
||T1||/||T2|| : 7.9483
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 | | 0.687634 |
| 3 7 | 1 1 | 129 | | 0.687634 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 4031 | 0.039042 |
| 5 1 1 1 | 14 2 2 2 | 42 29 | (-) 4046 | 0.039042 |
| 6 1 1 2 | 1 1 2 1 | 16 31 | (+) 23802 | -0.034923 |
| 7 1 1 3 | 1 1 2 1 | 16 39 | (+) 38186 | -0.034923 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.198436
Printed all double excitations greater than 0.024966
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.3430 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2402 %
Double Excitation Contribution (+/-): 0.6370 % / 1.1228 %
||T1||/||T2|| : 7.4715
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 | | 0.696109 |
| 3 7 | 1 1 | 129 | | -0.696109 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 4031 | 0.039923 |
| 5 1 1 1 | 14 2 2 2 | 42 29 | (-) 4046 | -0.039923 |
| 1 6 5 6 | 14 1 1 1 | 100 113 | (-) 16116 | -0.028214 |
| 6 7 2 7 | 14 1 1 1 | 70 128 | (-) 18231 | 0.028214 |
| 6 1 1 2 | 1 1 2 1 | 16 31 | (+) 23802 | -0.037352 |
| 7 1 1 3 | 1 1 2 1 | 16 39 | (+) 38186 | 0.037352 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.198232
Printed all double excitations greater than 0.026532
*******************************************************************************
--------------------------
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. 31
Start vector guessed from diagonal
... selected element no. 82
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 0.3930922043 10.6965830021
2 0.6535839815 17.7849248337
3 0.8418564843 22.9080802445
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.952472061873038
@@ 6 2 -198.691980284719762
@@ 6 3 -198.503707781886163
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6966 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7771 %
Double Excitation Contribution : 5.2229 %
||T1||/||T2|| : 4.2599
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 | | 0.950444 |
| 5 2 | 2 1 | 32 | | -0.199864 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.143176 |
| 5 2 1 1 | 13 10 1 2 | 13 25 | 3445 | -0.064079 |
| 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | 0.053033 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.194707
Printed all double excitations greater than 0.045707
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.7849 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9086 %
Double Excitation Contribution : 5.0914 %
||T1||/||T2|| : 4.3175
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 82 | | 0.963168 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 20 9 1 2 | 106 24 | 3395 | -0.055191 |
| 3 2 7 1 | 5 8 1 2 | 133 23 | 3279 | 0.111339 |
| 2 5 6 6 | 13 12 1 1 | 126 92 | 13139 | 0.056444 |
| 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.049813 |
| 2 5 5 5 | 7 16 1 1 | 73 100 | 28145 | 0.049356 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.194842
Printed all double excitations greater than 0.045128
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.9081 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2730 %
Double Excitation Contribution : 4.7270 %
||T1||/||T2|| : 4.4894
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 | | 0.940627 |
| 5 2 | 2 1 | 32 | | -0.224049 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 21 9 1 2 | 107 24 | 3396 | -0.052379 |
| 3 2 7 1 | 6 8 1 2 | 134 23 | 3280 | 0.100810 |
| 2 5 6 6 | 14 12 1 1 | 127 92 | 13140 | 0.049373 |
| 5 5 2 5 | 11 18 1 1 | 41 102 | 28345 | -0.047413 |
| 1 5 6 5 | 18 17 1 1 | 99 101 | 28287 | 0.047773 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.195216
Printed all double excitations greater than 0.043483
*******************************************************************************
--------------------------
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. 31
Start vector guessed from diagonal
... selected element no. 82
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 0.3540990079 9.6355241514
2 0.6409599128 17.4414064495
3 0.8371771737 22.7807497258
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.991465258342942
@@ 6 2 -198.704604353438697
@@ 6 3 -198.508387092491688
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6355 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6575 %
Double Excitation Contribution (+/-): 0.2962 % / 1.0463 %
||T1||/||T2|| : 8.5725
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 | | 0.965840 |
| 5 2 | 2 1 | 32 | | -0.216709 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.058294 |
| 5 2 1 1 | 13 10 1 2 | 13 25 | (-) 3445 | -0.029410 |
| 5 5 1 6 | 5 13 2 1 | 33 93 | (-) 13189 | 0.026006 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.198653
Printed all double excitations greater than 0.023173
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.4414 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1579 %
Double Excitation Contribution (+/-): 0.6786 % / 1.1635 %
||T1||/||T2|| : 7.2996
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 | | 0.977564 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 20 9 1 2 | 106 24 | (-) 3395 | -0.027196 |
| 3 2 7 1 | 5 8 1 2 | 133 23 | (-) 3279 | 0.055116 |
| 4 1 7 1 | 4 10 1 2 | 112 37 | (+) 20876 | -0.052087 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.198149
Printed all double excitations greater than 0.027145
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.7807 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2996 %
Double Excitation Contribution (+/-): 0.5861 % / 1.1142 %
||T1||/||T2|| : 7.6034
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 | | 0.936578 |
| 5 2 | 2 1 | 32 | | -0.296893 |
+-----------------------------------------------------------------------------+
| 3 2 7 1 | 6 8 1 2 | 134 23 | (-) 3280 | 0.048457 |
| 4 1 7 1 | 5 10 1 2 | 113 37 | (+) 20877 | -0.048939 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.198292
Printed all double excitations greater than 0.026079
*******************************************************************************
--------------------------
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. 39
Start vector guessed from diagonal
... selected element no. 90
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 0.3930922043 10.6965830021
2 0.6535839815 17.7849248337
3 0.8418564843 22.9080802445
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.952472061873038
@@ 7 2 -198.691980284719762
@@ 7 3 -198.503707781886135
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6966 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7771 %
Double Excitation Contribution : 5.2229 %
||T1||/||T2|| : 4.2599
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 | | 0.950444 |
| 5 3 | 2 1 | 40 | | -0.199864 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.143176 |
| 5 3 1 1 | 21 10 1 2 | 21 25 | 3453 | -0.064079 |
| 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | 0.053033 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.194707
Printed all double excitations greater than 0.045707
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.7849 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9086 %
Double Excitation Contribution : 5.0914 %
||T1||/||T2|| : 4.3175
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 90 | | 0.963168 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 1 9 1 2 | 114 24 | 3403 | -0.055191 |
| 3 3 7 1 | 13 8 1 2 | 141 23 | 3287 | 0.111339 |
| 5 5 1 7 | 15 17 1 1 | 15 105 | 14887 | 0.056444 |
| 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.049813 |
| 5 5 3 5 | 26 26 1 1 | 64 110 | 39040 | 0.049356 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.194842
Printed all double excitations greater than 0.045128
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.9081 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2730 %
Double Excitation Contribution : 4.7270 %
||T1||/||T2|| : 4.4894
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 | | 0.940627 |
| 5 3 | 2 1 | 40 | | -0.224049 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 2 9 1 2 | 115 24 | 3404 | -0.052379 |
| 3 3 7 1 | 14 8 1 2 | 142 23 | 3288 | 0.100810 |
| 5 5 1 7 | 16 17 1 1 | 16 105 | 14888 | 0.049373 |
| 8 5 2 5 | 2 28 1 1 | 32 112 | 39240 | -0.047413 |
| 1 5 7 5 | 1 27 1 1 | 90 111 | 39182 | 0.047773 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.195216
Printed all double excitations greater than 0.043483
*******************************************************************************
--------------------------
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. 39
Start vector guessed from diagonal
... selected element no. 90
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 0.3540990079 9.6355241514
2 0.6409599128 17.4414064495
3 0.8371771737 22.7807497258
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.991465258342942
@@ 7 2 -198.704604353438668
@@ 7 3 -198.508387092491660
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6355 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6575 %
Double Excitation Contribution (+/-): 0.2962 % / 1.0463 %
||T1||/||T2|| : 8.5725
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 | | 0.965840 |
| 5 3 | 2 1 | 40 | | -0.216709 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.058294 |
| 5 3 1 1 | 21 10 1 2 | 21 25 | (-) 3453 | -0.029410 |
| 6 5 2 7 | 9 17 1 1 | 65 105 | (-) 14937 | 0.026006 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.198653
Printed all double excitations greater than 0.023173
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.4414 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1579 %
Double Excitation Contribution (+/-): 0.6786 % / 1.1635 %
||T1||/||T2|| : 7.2996
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 | | 0.977564 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 1 9 1 2 | 114 24 | (-) 3403 | -0.027196 |
| 3 3 7 1 | 13 8 1 2 | 141 23 | (-) 3287 | 0.055116 |
| 4 1 6 1 | 7 20 1 2 | 88 47 | (+) 31756 | -0.052087 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.198149
Printed all double excitations greater than 0.027145
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.7807 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2996 %
Double Excitation Contribution (+/-): 0.5861 % / 1.1142 %
||T1||/||T2|| : 7.6034
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 | | 0.936578 |
| 5 3 | 2 1 | 40 | | -0.296893 |
+-----------------------------------------------------------------------------+
| 3 3 7 1 | 14 8 1 2 | 142 23 | (-) 3288 | 0.048457 |
| 4 1 6 1 | 8 20 1 2 | 89 47 | (+) 31757 | -0.048939 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.198292
Printed all double excitations greater than 0.026079
*******************************************************************************
--------------------------
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. 55
Start vector guessed from diagonal
... selected element no. 70
Start vector guessed from diagonal
... selected element no. 32
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7604163616 20.6919817748
2 0.7623243998 20.7439021350
3 1.0506651350 28.5900526634
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.585147904617855
@@ 8 2 -198.583239866428642
@@ 8 3 -198.294899131247661
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.6920 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1142 %
Double Excitation Contribution : 4.8858 %
||T1||/||T2|| : 4.4122
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 | | 0.687434 |
| 3 6 | 1 1 | 55 | | 0.687293 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | 0.080649 |
| 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | 0.080666 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.195053
Printed all double excitations greater than 0.044208
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.7439 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2710 %
Double Excitation Contribution : 4.7290 %
||T1||/||T2|| : 4.4885
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 | | -0.687679 |
| 3 6 | 1 1 | 55 | | 0.687738 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | 0.080704 |
| 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | -0.080697 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.195214
Printed all double excitations greater than 0.043492
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.5901 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3350 %
Double Excitation Contribution : 6.6650 %
||T1||/||T2|| : 3.7421
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 | | 0.681664 |
| 7 2 | 1 1 | 17 | | 0.681727 |
+-----------------------------------------------------------------------------+
| 2 3 6 2 | 6 1 1 1 | 119 17 | 2407 | 0.107067 |
| 3 3 7 2 | 6 1 1 1 | 134 17 | 2422 | 0.107055 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.193220
Printed all double excitations greater than 0.051633
*******************************************************************************
--------------------------
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. 55
Start vector guessed from diagonal
... selected element no. 70
Start vector guessed from diagonal
... selected element no. 32
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7475950729 20.3430967631
2 0.7625834498 20.7509512459
3 1.0431782612 28.3863244654
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.597969193270984
@@ 8 2 -198.582980816361868
@@ 8 3 -198.302386004992485
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.3431 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2403 %
Double Excitation Contribution (+/-): 0.6369 % / 1.1228 %
||T1||/||T2|| : 7.4717
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 | | 0.696136 |
| 3 6 | 1 1 | 55 | | 0.696083 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | 0.039917 |
| 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | 0.039921 |
| 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | -0.037347 |
| 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | -0.037350 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.198232
Printed all double excitations greater than 0.026531
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.7510 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0960 %
Double Excitation Contribution (+/-): 0.6825 % / 1.2215 %
||T1||/||T2|| : 7.1778
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 | | -0.697830 |
| 3 6 | 1 1 | 55 | | 0.697853 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | 0.040954 |
| 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | -0.040953 |
| 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | -0.038327 |
| 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | 0.038326 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.198087
Printed all double excitations greater than 0.027597
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.3863 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2771 %
Double Excitation Contribution (+/-): 1.0309 % / 1.6920 %
||T1||/||T2|| : 5.9771
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 | | 0.694609 |
| 7 2 | 1 1 | 17 | | 0.694617 |
+-----------------------------------------------------------------------------+
| 2 3 6 2 | 6 1 1 1 | 119 17 | (+) 2407 | 0.049937 |
| 2 3 6 2 | 6 1 1 1 | 119 17 | (-) 2407 | 0.054675 |
| 3 3 7 2 | 6 1 1 1 | 134 17 | (+) 2422 | 0.049936 |
| 3 3 7 2 | 6 1 1 1 | 134 17 | (-) 2422 | 0.054674 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.197258
Printed all double excitations greater than 0.033002
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 : -199.3455642662072762
Iter. 1: Coupled cluster CCSD energy : -199.3288205031311975
Iter. 2: Coupled cluster CCSD energy : -199.3370614058983676
Iter. 3: Coupled cluster CCSD energy : -199.3389670204418849
Iter. 4: Coupled cluster CCSD energy : -199.3390650712795491
Iter. 5: Coupled cluster CCSD energy : -199.3390973036236460
Iter. 6: Coupled cluster CCSD energy : -199.3390854038766520
Iter. 7: Coupled cluster CCSD energy : -199.3390814030792910
Iter. 8: Coupled cluster CCSD energy : -199.3390809088987226
Iter. 9: Coupled cluster CCSD energy : -199.3390803277288228
Iter. 10: Coupled cluster CCSD energy : -199.3390802758522113
Iter. 11: Coupled cluster CCSD energy : -199.3390802065565310
Iter. 12: Coupled cluster CCSD energy : -199.3390802030580176
CCSD energy converged to within 0.10D-07 is -199.339080203058
Final 2-norm of the CC vector function: 2.08205224D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.7748967107
Total RSTAR energy: -199.3455642662
Total CCSD energy: -199.3390802031
+--------------------------------------------+
! 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 0.6343326313 17.2610689482
2 0.6427094863 17.4890147668
3 0.8950696693 24.3560846653
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.704747571721100
@@ 1 2 -198.696370716768229
@@ 1 3 -198.444010533783512
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.2611 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5557 %
Double Excitation Contribution : 99.4443 %
||T1||/||T2|| : 0.0748
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 | | 0.020342 |
| 3 3 | 1 1 | 70 | | -0.020342 |
| 6 6 | 1 1 | 113 | | 0.046288 |
| 7 7 | 1 1 | 128 | | -0.046288 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | 0.583605 |
| 5 5 6 6 | 2 1 1 1 | 82 81 | 13555 | -0.241973 |
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.583605 |
| 5 5 7 7 | 2 1 1 1 | 90 89 | 21033 | 0.241973 |
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | -0.275792 |
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | 0.275792 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.014909
Printed all double excitations greater than 0.199444
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.4890 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.3703 %
Double Excitation Contribution : 98.6297 %
||T1||/||T2|| : 0.1179
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 | | 0.086625 |
| 6 6 | 1 1 | 113 | | -0.046092 |
| 7 7 | 1 1 | 128 | | -0.046092 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.574805 |
| 5 5 6 6 | 2 1 1 1 | 82 81 | 13555 | 0.236675 |
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.574805 |
| 5 5 7 7 | 2 1 1 1 | 90 89 | 21033 | 0.236675 |
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | 0.286466 |
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | 0.286466 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.023412
Printed all double excitations greater than 0.198625
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.3561 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1560 %
Double Excitation Contribution : 3.8440 %
||T1||/||T2|| : 5.0015
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 | | 0.336999 |
| 3 3 | 1 1 | 70 | | -0.336999 |
| 6 6 | 1 1 | 113 | | -0.604130 |
| 7 7 | 1 1 | 128 | | 0.604130 |
+-----------------------------------------------------------------------------+
| 6 2 6 2 | 1 1 1 1 | 113 55 | 6383 | -0.048014 |
| 7 3 7 3 | 1 1 1 1 | 128 70 | 8198 | 0.048014 |
| 6 5 2 1 | 1 1 1 2 | 57 29 | 28920 | -0.056009 |
| 7 5 3 1 | 1 1 1 2 | 72 29 | 29880 | 0.056009 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.196118
Printed all double excitations greater than 0.039212
--------------------------
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 0.8323020128 22.6480898504
2 0.8725414329 23.7430601700
3 0.8856880564 24.1007979938
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.506778190208394
@@ 1 2 -198.466538770148787
@@ 1 3 -198.453392146625816
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.6481 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9373 %
Double Excitation Contribution (+/-): 0.3838 % / 0.6789 %
||T1||/||T2|| : 9.6488
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 | | 0.271345 |
| 2 2 | 1 1 | 55 | | -0.405051 |
| 3 3 | 1 1 | 70 | | -0.405051 |
| 6 6 | 1 1 | 113 | | 0.517094 |
| 7 7 | 1 1 | 128 | | 0.517094 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 28920 | -0.023557 |
| 7 5 3 1 | 1 1 1 2 | 72 29 | (-) 29880 | -0.023557 |
| 2 5 6 1 | 1 1 1 2 | 114 29 | (-) 33765 | 0.022894 |
| 3 5 7 1 | 1 1 1 2 | 129 29 | (-) 35580 | 0.022894 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.198934
Printed all double excitations greater than 0.020617
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.7431 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8213 %
Double Excitation Contribution (+/-): 0.2779 % / 0.9008 %
||T1||/||T2|| : 9.1565
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 | | -0.397268 |
| 3 3 | 1 1 | 70 | | 0.397268 |
| 6 6 | 1 1 | 113 | | 0.576359 |
| 7 7 | 1 1 | 128 | | -0.576359 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 128 113 | (-) 8241 | -0.024115 |
| 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 28920 | -0.025557 |
| 7 5 3 1 | 1 1 1 2 | 72 29 | (-) 29880 | 0.025557 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.198818
Printed all double excitations greater than 0.021713
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.1008 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7271 %
Double Excitation Contribution (+/-): 0.2630 % / 1.0099 %
||T1||/||T2|| : 8.8068
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 | | 0.883384 |
| 5 5 | 1 1 | 85 | | -0.371949 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 85 28 | (+) 3598 | -0.024647 |
| 5 5 1 1 | 1 1 2 1 | 29 1 | (-) 27702 | -0.024905 |
| 5 5 1 1 | 2 1 2 2 | 30 29 | (-) 27759 | 0.035047 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9598
Printed all single excitations greater than 0.198723
Printed all double excitations greater than 0.022565
*******************************************************************************
--------------------------
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 0.2246301659 6.1124977483
2 0.7479563468 20.3529275261
3 0.8405131791 22.8715270503
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.114450037199589
@@ 2 2 -198.591123856219980
@@ 2 3 -198.498567023946435
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1125 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9024 %
Double Excitation Contribution : 5.0976 %
||T1||/||T2|| : 4.3147
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 | | 0.948486 |
| 5 6 | 2 1 | 82 | | -0.210661 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.147907 |
| 6 5 1 1 | 13 10 2 2 | 28 38 | 30536 | -0.058766 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.194836
Printed all double excitations greater than 0.045156
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.3529 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0779 %
Double Excitation Contribution : 4.9221 %
||T1||/||T2|| : 4.3950
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 | | 0.196799 |
| 5 6 | 2 1 | 82 | | 0.930208 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | -0.047894 |
| 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | 0.088014 |
| 5 5 2 1 | 25 11 1 2 | 55 39 | 30679 | -0.058394 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9578
Printed all single excitations greater than 0.195016
Printed all double excitations greater than 0.044372
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.8715 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6376 %
Double Excitation Contribution : 7.3624 %
||T1||/||T2|| : 3.5472
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 | | 0.937404 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 5 15 2 1 | 20 99 | 11388 | 0.056622 |
| 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | -0.056829 |
| 6 1 1 5 | 12 15 1 1 | 12 101 | 37828 | 0.169196 |
| 6 1 1 5 | 13 15 1 1 | 13 101 | 37829 | -0.072901 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9587
Printed all single excitations greater than 0.192497
Printed all double excitations greater than 0.054268
*******************************************************************************
--------------------------
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 0.1740605797 4.7364293091
2 0.7294937119 19.8505336740
3 0.8231438212 22.3988827778
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.165019623392396
@@ 2 2 -198.609586491129448
@@ 2 3 -198.515936381893567
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7364 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7134 %
Double Excitation Contribution (+/-): 0.2115 % / 1.0751 %
||T1||/||T2|| : 8.7592
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 | | 0.962717 |
| 5 6 | 2 1 | 82 | | -0.231837 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.058560 |
| 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | 0.027098 |
| 4 5 7 1 | 4 10 1 2 | 112 38 | (-) 30620 | -0.027901 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.198709
Printed all double excitations greater than 0.022686
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.8505 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4676 %
Double Excitation Contribution (+/-): 0.3948 % / 1.1375 %
||T1||/||T2|| : 8.0161
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 | | 0.324403 |
| 5 6 | 1 1 | 81 | | 0.210555 |
| 5 6 | 2 1 | 82 | | 0.904832 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 24 11 1 2 | 54 39 | (+) 30678 | 0.038138 |
| 5 5 2 1 | 24 11 1 2 | 54 39 | (-) 30678 | -0.044320 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.198462
Printed all double excitations greater than 0.024758
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.3989 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3844 %
Double Excitation Contribution (+/-): 0.7359 % / 1.8797 %
||T1||/||T2|| : 6.1018
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 | | 0.911855 |
| 1 2 | 2 1 | 32 | | 0.197492 |
| 5 6 | 2 1 | 82 | | -0.296444 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 5 15 2 1 | 20 99 | (+) 11388 | -0.056584 |
| 5 5 2 1 | 24 11 1 2 | 54 39 | (-) 30678 | 0.033414 |
| 6 1 1 5 | 12 15 1 1 | 12 101 | (-) 37828 | -0.087685 |
| 6 1 1 5 | 13 15 1 1 | 13 101 | (-) 37829 | 0.037791 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.197367
Printed all double excitations greater than 0.032346
*******************************************************************************
--------------------------
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 0.2246301659 6.1124977483
2 0.7479563468 20.3529275261
3 0.8405131791 22.8715270503
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.114450037199589
@@ 3 2 -198.591123856219951
@@ 3 3 -198.498567023946464
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1125 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9024 %
Double Excitation Contribution : 5.0976 %
||T1||/||T2|| : 4.3147
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 | | 0.948486 |
| 5 7 | 2 1 | 90 | | -0.210661 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.147907 |
| 7 5 1 1 | 12 20 1 2 | 12 48 | 31680 | -0.058766 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.194836
Printed all double excitations greater than 0.045156
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.3529 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0779 %
Double Excitation Contribution : 4.9221 %
||T1||/||T2|| : 4.3950
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 | | 0.196799 |
| 5 7 | 2 1 | 90 | | 0.930208 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | -0.047894 |
| 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | 0.088014 |
| 5 5 3 1 | 1 21 1 2 | 39 49 | 31823 | -0.058394 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9578
Printed all single excitations greater than 0.195016
Printed all double excitations greater than 0.044372
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.8715 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6376 %
Double Excitation Contribution : 7.3624 %
||T1||/||T2|| : 3.5472
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 | | 0.937404 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 24 24 1 1 | 112 108 | 12524 | 0.056622 |
| 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | -0.056829 |
| 1 1 7 5 | 23 24 1 1 | 112 110 | 38972 | 0.169196 |
| 1 1 7 5 | 24 24 1 1 | 113 110 | 38973 | -0.072901 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9587
Printed all single excitations greater than 0.192497
Printed all double excitations greater than 0.054268
*******************************************************************************
--------------------------
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 0.1740605797 4.7364293091
2 0.7294937119 19.8505336740
3 0.8231438212 22.3988827778
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.165019623392368
@@ 3 2 -198.609586491129448
@@ 3 3 -198.515936381893567
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7364 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7134 %
Double Excitation Contribution (+/-): 0.2115 % / 1.0751 %
||T1||/||T2|| : 8.7592
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 | | 0.962717 |
| 5 7 | 2 1 | 90 | | -0.231837 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.058560 |
| 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | 0.027098 |
| 1 5 7 1 | 22 20 1 2 | 111 48 | (-) 31779 | -0.027901 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.198709
Printed all double excitations greater than 0.022686
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.8505 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4676 %
Double Excitation Contribution (+/-): 0.3948 % / 1.1375 %
||T1||/||T2|| : 8.0161
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 | | 0.324403 |
| 5 7 | 1 1 | 89 | | 0.210555 |
| 5 7 | 2 1 | 90 | | 0.904832 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 8 21 1 2 | 38 49 | (+) 31822 | 0.038138 |
| 8 5 2 1 | 8 21 1 2 | 38 49 | (-) 31822 | -0.044320 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.198462
Printed all double excitations greater than 0.024758
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.3989 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3844 %
Double Excitation Contribution (+/-): 0.7359 % / 1.8797 %
||T1||/||T2|| : 6.1018
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 | | 0.911855 |
| 1 3 | 2 1 | 40 | | 0.197492 |
| 5 7 | 2 1 | 90 | | -0.296444 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 24 24 1 1 | 112 108 | (+) 12524 | -0.056584 |
| 8 5 2 1 | 8 21 1 2 | 38 49 | (-) 31822 | 0.033414 |
| 1 1 7 5 | 23 24 1 1 | 112 110 | (-) 38972 | -0.087685 |
| 1 1 7 5 | 24 24 1 1 | 113 110 | (-) 38973 | 0.037791 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.197367
Printed all double excitations greater than 0.032346
*******************************************************************************
--------------------------
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 0.6343327451 17.2610720452
2 0.8950699855 24.3560932706
3 0.8952886804 24.3620442601
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.704747457908752
@@ 4 2 -198.444010217546094
@@ 4 3 -198.443791522699314
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.2611 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3030 %
Double Excitation Contribution : 99.6970 %
||T1||/||T2|| : 0.0551
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 | | -0.015019 |
| 3 2 | 1 1 | 17 | | -0.015019 |
| 6 7 | 1 1 | 70 | | -0.034177 |
| 7 6 | 1 1 | 55 | | -0.034177 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.861821 |
| 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | 0.407261 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9547
Printed all single excitations greater than 0.011008
Printed all double excitations greater than 0.199697
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.3561 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7076 %
Double Excitation Contribution : 4.2924 %
||T1||/||T2|| : 4.7220
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 | | -0.336222 |
| 3 2 | 1 1 | 17 | | -0.336221 |
| 6 7 | 1 1 | 70 | | 0.602715 |
| 7 6 | 1 1 | 55 | | 0.602715 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 2 26 2 2 | 10 54 | 43302 | 0.055877 |
| 4 5 5 1 | 3 28 1 1 | 49 28 | 41157 | 0.055877 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.195660
Printed all double excitations greater than 0.041436
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.3620 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2108 %
Double Excitation Contribution : 3.7892 %
||T1||/||T2|| : 5.0390
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 | | -0.335005 |
| 3 2 | 1 1 | 17 | | 0.335006 |
| 6 7 | 1 1 | 70 | | 0.605097 |
| 7 6 | 1 1 | 55 | | -0.605098 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 2 26 2 2 | 10 54 | 43302 | 0.056270 |
| 4 5 5 1 | 3 28 1 1 | 49 28 | 41157 | -0.056270 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.196174
Printed all double excitations greater than 0.038932
*******************************************************************************
--------------------------
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 0.6178844566 16.8134913464
2 0.8725414289 23.7430600610
3 0.8948703340 24.3506604758
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.721195746440486
@@ 4 2 -198.466538774154287
@@ 4 3 -198.444209869088098
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.8135 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0981 %
Double Excitation Contribution (+/-): 0.1716 % / 98.7303 %
||T1||/||T2|| : 0.1054
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 | | -0.024101 |
| 3 2 | 1 1 | 17 | | 0.024101 |
| 6 7 | 1 1 | 70 | | -0.066491 |
| 7 6 | 1 1 | 55 | | 0.066491 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | 0.877756 |
| 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | -0.358398 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9534
Printed all single excitations greater than 0.020958
Printed all double excitations greater than 0.198899
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.7431 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8214 %
Double Excitation Contribution (+/-): 0.2782 % / 0.9005 %
||T1||/||T2|| : 9.1566
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 | | -0.397259 |
| 3 2 | 1 1 | 17 | | -0.397259 |
| 6 7 | 1 1 | 70 | | 0.576365 |
| 7 6 | 1 1 | 55 | | 0.576365 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 2 26 2 2 | 10 54 | (-) 43302 | -0.025551 |
| 4 5 5 1 | 3 28 1 1 | 49 28 | (-) 41157 | -0.025551 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.198818
Printed all double excitations greater than 0.021713
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.3507 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6456 %
Double Excitation Contribution (+/-): 0.2872 % / 1.0673 %
||T1||/||T2|| : 8.5342
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 | | -0.350453 |
| 3 2 | 1 1 | 17 | | 0.350453 |
| 6 7 | 1 1 | 70 | | 0.606355 |
| 7 6 | 1 1 | 55 | | -0.606355 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 2 26 2 2 | 10 54 | (-) 43302 | -0.027908 |
| 4 5 5 1 | 3 28 1 1 | 49 28 | (-) 41157 | 0.027908 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.198641
Printed all double excitations greater than 0.023276
*******************************************************************************
--------------------------
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 0.5985383904 16.2870581054
2 0.7722903508 21.0150894572
3 0.8474097569 23.0591924788
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.740541812663110
@@ 5 2 -198.566789852260939
@@ 5 3 -198.491670446138301
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.2871 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6112 %
Double Excitation Contribution : 4.3888 %
||T1||/||T2|| : 4.6675
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 | | -0.285144 |
| 3 7 | 1 1 | 129 | | -0.285144 |
| 5 1 | 1 2 | 29 | | 0.865823 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 28 3 2 2 | 56 30 | 4203 | -0.045750 |
| 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.100474 |
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.043179 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | 0.043179 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9634
Printed all single excitations greater than 0.195562
Printed all double excitations greater than 0.041899
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.0151 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4751 %
Double Excitation Contribution : 4.5249 %
||T1||/||T2|| : 4.5935
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 | | -0.686570 |
| 3 7 | 1 1 | 129 | | 0.686570 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 2 1 2 | 27 29 | 4031 | -0.075721 |
| 5 1 1 1 | 14 2 2 2 | 42 29 | 4046 | 0.075721 |
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.060751 |
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | 0.060751 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.195423
Printed all double excitations greater than 0.042544
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.0592 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6684 %
Double Excitation Contribution : 5.3316 %
||T1||/||T2|| : 4.2138
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 | | 0.596892 |
| 3 7 | 1 1 | 129 | | 0.596892 |
| 5 1 | 1 2 | 29 | | 0.355393 |
| 5 1 | 2 2 | 30 | | 0.273155 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 2 1 2 | 27 29 | 4031 | 0.080023 |
| 5 1 1 1 | 14 2 2 2 | 42 29 | 4046 | 0.080023 |
| 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.057629 |
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | 0.053016 |
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | 0.053016 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.194595
Printed all double excitations greater than 0.046180
*******************************************************************************
--------------------------
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 0.3473234398 9.4511515656
2 0.6968536153 18.9623514630
3 0.7362708350 20.0349485749
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.991756763253846
@@ 5 2 -198.642226587797040
@@ 5 3 -198.602809368016267
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4512 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4020 %
Double Excitation Contribution (+/-): 0.1258 % / 0.4722 %
||T1||/||T2|| : 12.8923
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 | | 0.958327 |
| 5 1 | 2 2 | 30 | | -0.258539 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.003322 |
| 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | 0.007654 |
| 5 1 1 1 | 1 1 2 1 | 29 1 | (-) 29 | 0.009676 |
| 5 1 1 1 | 3 1 2 1 | 31 1 | (-) 31 | 0.007778 |
| 5 1 1 1 | 4 1 2 1 | 32 1 | (-) 32 | -0.008310 |
| 5 1 1 1 | 10 1 2 1 | 38 1 | (-) 38 | 0.005391 |
| 5 1 1 1 | 11 1 2 1 | 39 1 | (-) 39 | -0.003121 |
| 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | 0.007451 |
| 5 1 1 1 | 27 2 1 1 | 27 2 | (-) 170 | -0.003463 |
| 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 4005 | -0.003114 |
| 5 1 1 1 | 4 2 1 2 | 4 29 | (-) 4008 | -0.006182 |
| 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | 0.012267 |
| 5 1 1 1 | 7 2 1 2 | 7 29 | (-) 4011 | -0.004705 |
| 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 4032 | 0.004104 |
| 5 1 1 1 | 15 2 2 2 | 43 29 | (-) 4047 | 0.004104 |
| 5 1 1 1 | 3 3 1 2 | 3 30 | (-) 4150 | 0.003814 |
| 5 1 1 1 | 4 3 1 2 | 4 30 | (-) 4151 | -0.005053 |
| 5 1 1 1 | 6 3 1 2 | 6 30 | (-) 4153 | 0.003120 |
| 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | -0.005663 |
| 5 1 1 1 | 28 3 1 2 | 28 30 | (-) 4175 | 0.003527 |
| 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | -0.005663 |
| 5 1 1 1 | 15 3 2 2 | 43 30 | (-) 4190 | 0.003527 |
| 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | -0.010485 |
| 5 1 1 1 | 27 4 2 2 | 55 31 | (-) 4345 | -0.008874 |
| 5 1 1 1 | 23 6 1 2 | 23 33 | (-) 4599 | -0.003333 |
| 5 1 1 1 | 10 6 2 2 | 38 33 | (-) 4614 | -0.003333 |
| 5 1 1 1 | 24 7 2 2 | 52 34 | (-) 4771 | -0.010058 |
| 5 1 1 1 | 25 7 2 2 | 53 34 | (-) 4772 | 0.003642 |
| 5 1 1 1 | 22 9 2 2 | 50 36 | (-) 5055 | 0.004187 |
| 5 1 1 1 | 20 11 2 2 | 48 38 | (-) 5339 | 0.004827 |
| 5 1 1 1 | 18 13 2 2 | 46 40 | (-) 5623 | 0.003858 |
| 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | 0.007451 |
| 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.012415 |
| 6 1 2 1 | 2 2 1 2 | 58 29 | (+) 4062 | 0.006240 |
| 6 1 2 1 | 5 2 1 2 | 61 29 | (+) 4065 | 0.003611 |
| 6 1 2 1 | 1 3 1 2 | 57 30 | (-) 4204 | 0.005245 |
| 7 1 3 1 | 14 1 1 1 | 85 1 | (-) 85 | -0.007911 |
| 7 1 3 1 | 15 1 1 1 | 86 1 | (-) 86 | 0.005274 |
| 7 1 3 1 | 15 2 1 2 | 86 29 | (-) 4090 | -0.003974 |
| 7 1 3 1 | 13 3 1 2 | 84 30 | (+) 4231 | -0.004795 |
| 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | 0.006137 |
| 7 1 3 1 | 14 3 1 2 | 85 30 | (-) 4232 | 0.003743 |
| 7 1 3 1 | 10 6 1 2 | 81 33 | (-) 4657 | 0.003584 |
| 7 1 3 1 | 11 6 1 2 | 82 33 | (-) 4658 | 0.003173 |
| 1 1 5 1 | 15 2 1 2 | 101 29 | (-) 4105 | -0.003974 |
| 1 1 5 1 | 13 3 1 2 | 99 30 | (+) 4246 | -0.004795 |
| 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | 0.006137 |
| 1 1 5 1 | 14 3 1 2 | 100 30 | (-) 4247 | 0.003743 |
| 1 1 5 1 | 10 6 1 2 | 96 33 | (-) 4672 | 0.003584 |
| 1 1 5 1 | 11 6 1 2 | 97 33 | (-) 4673 | 0.003173 |
| 2 1 6 1 | 1 1 1 1 | 114 1 | (-) 114 | -0.004214 |
| 2 1 6 1 | 2 1 1 1 | 115 1 | (-) 115 | -0.003379 |
| 2 1 6 1 | 5 1 1 1 | 118 1 | (-) 118 | 0.004131 |
| 2 1 6 1 | 8 1 1 2 | 121 28 | (+) 3982 | 0.004102 |
| 2 1 6 1 | 10 1 1 2 | 123 28 | (+) 3984 | -0.004616 |
| 2 1 6 1 | 2 2 1 2 | 115 29 | (-) 4119 | 0.003134 |
| 3 1 7 1 | 1 1 1 1 | 129 1 | (-) 129 | -0.004214 |
| 3 1 7 1 | 2 1 1 1 | 130 1 | (-) 130 | -0.003379 |
| 3 1 7 1 | 5 1 1 1 | 133 1 | (-) 133 | 0.004131 |
| 3 1 7 1 | 15 1 1 2 | 143 28 | (-) 4004 | 0.006076 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 8037 | -0.003259 |
| 5 2 1 2 | 27 5 1 1 | 27 59 | (-) 8321 | 0.004126 |
| 5 2 1 2 | 24 8 1 1 | 24 62 | (-) 8747 | -0.003486 |
| 2 2 6 2 | 7 2 1 1 | 120 56 | (-) 7985 | -0.003692 |
| 5 3 1 3 | 14 3 1 1 | 14 72 | (-) 10167 | -0.003259 |
| 5 3 1 3 | 12 5 1 1 | 12 74 | (-) 10451 | 0.004126 |
| 5 3 1 3 | 9 8 1 1 | 9 77 | (-) 10877 | -0.003486 |
| 1 3 5 3 | 19 2 1 1 | 105 71 | (-) 10115 | -0.003692 |
| 1 5 5 5 | 4 2 1 1 | 90 86 | (-) 12245 | -0.003790 |
| 1 5 5 5 | 1 5 1 1 | 87 89 | (-) 12671 | -0.003249 |
| 3 5 7 5 | 14 2 1 1 | 142 86 | (-) 12297 | -0.006010 |
| 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | -0.003734 |
| 6 6 2 6 | 7 1 1 1 | 63 113 | (+) 16079 | 0.003661 |
| 6 6 2 6 | 7 1 1 1 | 63 113 | (-) 16079 | 0.005166 |
| 6 6 2 6 | 9 1 1 1 | 65 113 | (-) 16081 | -0.003220 |
| 6 6 2 6 | 6 2 1 1 | 62 114 | (+) 16221 | -0.003409 |
| 6 6 2 6 | 5 3 1 1 | 61 115 | (-) 16363 | -0.004047 |
| 1 6 5 6 | 23 7 1 1 | 109 119 | (-) 16983 | 0.003808 |
| 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | 0.006915 |
| 2 6 6 6 | 1 2 1 1 | 114 114 | (-) 16273 | -0.010398 |
| 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | -0.003734 |
| 5 7 1 7 | 20 1 2 1 | 48 128 | (+) 18209 | 0.003661 |
| 5 7 1 7 | 20 1 2 1 | 48 128 | (-) 18209 | 0.005166 |
| 5 7 1 7 | 22 1 2 1 | 50 128 | (-) 18211 | -0.003220 |
| 5 7 1 7 | 19 2 2 1 | 47 129 | (+) 18351 | -0.003409 |
| 5 7 1 7 | 18 3 2 1 | 46 130 | (-) 18493 | -0.004047 |
| 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | 0.006915 |
| 1 7 5 7 | 13 2 1 1 | 99 129 | (-) 18403 | -0.010398 |
| 1 7 5 7 | 8 7 1 1 | 94 134 | (-) 19113 | 0.003808 |
| 2 2 5 1 | 15 1 1 2 | 81 16 | (-) 22127 | -0.007033 |
| 2 2 5 1 | 15 3 1 2 | 81 18 | (-) 22359 | 0.004069 |
| 6 1 1 2 | 2 1 1 1 | 2 31 | (+) 23788 | 0.003966 |
| 6 1 1 2 | 2 1 1 1 | 2 31 | (-) 23788 | 0.003424 |
| 6 1 1 2 | 1 1 2 1 | 16 31 | (-) 23802 | -0.008523 |
| 6 1 1 2 | 3 1 2 1 | 18 31 | (-) 23804 | 0.003382 |
| 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | -0.004216 |
| 6 1 1 2 | 1 2 2 1 | 16 32 | (-) 23918 | 0.003194 |
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.005080 |
| 1 1 6 2 | 1 1 1 1 | 82 31 | (-) 23868 | 0.004088 |
| 2 6 5 5 | 15 2 1 1 | 81 67 | (+) 28043 | -0.004669 |
| 2 6 5 5 | 15 3 1 1 | 81 68 | (+) 28159 | 0.006501 |
| 2 6 5 5 | 15 3 1 1 | 81 68 | (-) 28159 | -0.003717 |
| 4 3 6 1 | 8 1 1 2 | 89 16 | (-) 35591 | -0.007033 |
| 4 3 6 1 | 8 3 1 2 | 89 18 | (-) 35823 | 0.004069 |
| 7 1 1 3 | 2 1 1 1 | 2 39 | (+) 38172 | 0.003966 |
| 7 1 1 3 | 2 1 1 1 | 2 39 | (-) 38172 | 0.003424 |
| 7 1 1 3 | 1 1 2 1 | 16 39 | (-) 38186 | -0.008523 |
| 7 1 1 3 | 3 1 2 1 | 18 39 | (-) 38188 | 0.003382 |
| 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | -0.004216 |
| 7 1 1 3 | 1 2 2 1 | 16 40 | (-) 38302 | 0.003194 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.005080 |
| 1 1 7 3 | 1 1 1 1 | 90 39 | (-) 38260 | 0.004088 |
| 4 7 6 5 | 8 2 1 1 | 89 67 | (+) 41507 | -0.004669 |
| 4 7 6 5 | 8 3 1 1 | 89 68 | (+) 41623 | 0.006501 |
| 4 7 6 5 | 8 3 1 1 | 89 68 | (-) 41623 | -0.003717 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.199401
Printed all double excitations greater than 0.003093
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.9624 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 25.5494 %
Double Excitation Contribution (+/-): 0.2523 % / 74.1984 %
||T1||/||T2|| : 0.5858
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 | | 0.350474 |
| 3 7 | 1 1 | 129 | | 0.350473 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.582247 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.582246 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9611
Printed all single excitations greater than 0.101093
Printed all double excitations greater than 0.172570
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.0349 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0349 %
Double Excitation Contribution (+/-): 0.4485 % / 2.5165 %
||T1||/||T2|| : 5.7207
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 | | 0.676550 |
| 3 7 | 1 1 | 129 | | 0.676550 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 4031 | 0.037379 |
| 5 1 1 1 | 14 2 2 2 | 42 29 | (-) 4046 | 0.037379 |
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | 0.089354 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | 0.089352 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.197013
Printed all double excitations greater than 0.034439
*******************************************************************************
--------------------------
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 0.3794157761 10.3244284595
2 0.6672125110 18.1557759864
3 0.8508011807 23.1514778144
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.959664426929891
@@ 6 2 -198.671867692061312
@@ 6 3 -198.488279022355101
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3244 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4336 %
Double Excitation Contribution : 9.5664 %
||T1||/||T2|| : 3.0746
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 | | 0.926146 |
| 5 2 | 2 1 | 32 | | -0.205902 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.233699 |
| 5 2 1 1 | 13 9 2 2 | 41 24 | 3330 | -0.062690 |
| 5 2 1 1 | 13 10 1 2 | 13 25 | 3445 | -0.080921 |
| 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | 0.062025 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.190193
Printed all double excitations greater than 0.061859
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.1558 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2651 %
Double Excitation Contribution : 4.7349 %
||T1||/||T2|| : 4.4855
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 | | 0.961487 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 20 9 1 2 | 106 24 | 3395 | -0.051618 |
| 3 2 7 1 | 5 8 1 2 | 133 23 | 3279 | 0.103412 |
| 2 5 6 6 | 13 12 1 1 | 126 92 | 13139 | 0.046220 |
| 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.051818 |
| 2 5 5 5 | 7 16 1 1 | 73 100 | 28145 | 0.047041 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.195208
Printed all double excitations greater than 0.043520
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.1515 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7723 %
Double Excitation Contribution : 6.2277 %
||T1||/||T2|| : 3.8804
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 | | 0.919153 |
| 5 2 | 2 1 | 32 | | -0.276196 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | -0.130848 |
| 5 2 1 1 | 13 9 2 2 | 41 24 | 3330 | 0.054918 |
| 3 2 7 1 | 6 8 1 2 | 134 23 | 3280 | 0.083094 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.193672
Printed all double excitations greater than 0.049911
*******************************************************************************
--------------------------
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 0.3477351035 9.4623535043
2 0.6522803196 17.7494503881
3 0.8390198399 22.8308912245
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.991345099571305
@@ 6 2 -198.686799883499447
@@ 6 3 -198.500060363112425
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4624 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1335 %
Double Excitation Contribution (+/-): 0.1908 % / 1.6757 %
||T1||/||T2|| : 7.2509
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 | | 0.961000 |
| 5 2 | 2 1 | 32 | | -0.225560 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.089358 |
| 5 2 1 1 | 13 10 1 2 | 13 25 | (-) 3445 | -0.036901 |
| 5 5 1 6 | 5 13 2 1 | 33 93 | (-) 13189 | 0.028628 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.198125
Printed all double excitations greater than 0.027324
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.7495 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4615 %
Double Excitation Contribution (+/-): 0.4419 % / 1.0966 %
||T1||/||T2|| : 7.9999
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 | | 0.973548 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 20 9 1 2 | 106 24 | (-) 3395 | -0.025499 |
| 3 2 7 1 | 5 8 1 2 | 133 23 | (-) 3279 | 0.052197 |
| 4 1 7 1 | 4 10 1 2 | 112 37 | (+) 20876 | -0.041595 |
| 2 5 5 5 | 7 16 1 1 | 73 100 | (-) 28145 | -0.025344 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.198456
Printed all double excitations greater than 0.024807
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.8309 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1314 %
Double Excitation Contribution (+/-): 0.4841 % / 4.3846 %
||T1||/||T2|| : 4.4204
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 | | 0.914683 |
| 5 2 | 2 1 | 32 | | -0.315890 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | -0.164285 |
| 5 2 1 1 | 13 9 2 2 | 41 24 | (-) 3330 | 0.045721 |
| 5 2 1 1 | 13 10 1 2 | 13 25 | (-) 3445 | 0.045911 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.195071
Printed all double excitations greater than 0.044130
*******************************************************************************
--------------------------
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 0.3794157761 10.3244284595
2 0.6672125110 18.1557759864
3 0.8508011807 23.1514778144
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.959664426929891
@@ 7 2 -198.671867692061284
@@ 7 3 -198.488279022355101
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3244 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4336 %
Double Excitation Contribution : 9.5664 %
||T1||/||T2|| : 3.0746
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 | | 0.926146 |
| 5 3 | 2 1 | 40 | | -0.205902 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.233699 |
| 5 3 1 1 | 21 9 2 2 | 49 24 | 3338 | -0.062690 |
| 5 3 1 1 | 21 10 1 2 | 21 25 | 3453 | -0.080921 |
| 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | 0.062025 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.190193
Printed all double excitations greater than 0.061859
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.1558 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2651 %
Double Excitation Contribution : 4.7349 %
||T1||/||T2|| : 4.4855
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 | | 0.961487 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 1 9 1 2 | 114 24 | 3403 | -0.051618 |
| 3 3 7 1 | 13 8 1 2 | 141 23 | 3287 | 0.103412 |
| 5 5 1 7 | 15 17 1 1 | 15 105 | 14887 | 0.046220 |
| 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.051818 |
| 5 5 3 5 | 26 26 1 1 | 64 110 | 39040 | 0.047041 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.195208
Printed all double excitations greater than 0.043520
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.1515 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7723 %
Double Excitation Contribution : 6.2277 %
||T1||/||T2|| : 3.8804
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 | | 0.919153 |
| 5 3 | 2 1 | 40 | | -0.276196 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | -0.130848 |
| 5 3 1 1 | 21 9 2 2 | 49 24 | 3338 | 0.054918 |
| 3 3 7 1 | 14 8 1 2 | 142 23 | 3288 | 0.083094 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.193672
Printed all double excitations greater than 0.049911
*******************************************************************************
--------------------------
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 0.3477351035 9.4623535043
2 0.6522803196 17.7494503881
3 0.8390198399 22.8308912245
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.991345099571305
@@ 7 2 -198.686799883499447
@@ 7 3 -198.500060363112425
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4624 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1335 %
Double Excitation Contribution (+/-): 0.1908 % / 1.6757 %
||T1||/||T2|| : 7.2509
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 | | 0.961000 |
| 5 3 | 2 1 | 40 | | -0.225560 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.089358 |
| 5 3 1 1 | 21 10 1 2 | 21 25 | (-) 3453 | -0.036901 |
| 6 5 2 7 | 9 17 1 1 | 65 105 | (-) 14937 | 0.028628 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.198125
Printed all double excitations greater than 0.027324
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.7495 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4615 %
Double Excitation Contribution (+/-): 0.4419 % / 1.0966 %
||T1||/||T2|| : 7.9999
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 | | 0.973548 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 1 9 1 2 | 114 24 | (-) 3403 | -0.025499 |
| 3 3 7 1 | 13 8 1 2 | 141 23 | (-) 3287 | 0.052197 |
| 4 1 6 1 | 7 20 1 2 | 88 47 | (+) 31756 | -0.041595 |
| 5 5 3 5 | 26 26 1 1 | 64 110 | (-) 39040 | -0.025344 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.198456
Printed all double excitations greater than 0.024807
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.8309 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1314 %
Double Excitation Contribution (+/-): 0.4841 % / 4.3846 %
||T1||/||T2|| : 4.4204
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 | | 0.914683 |
| 5 3 | 2 1 | 40 | | -0.315890 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | -0.164285 |
| 5 3 1 1 | 21 9 2 2 | 49 24 | (-) 3338 | 0.045721 |
| 5 3 1 1 | 21 10 1 2 | 21 25 | (-) 3453 | 0.045911 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.195071
Printed all double excitations greater than 0.044130
*******************************************************************************
--------------------------
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 0.6925369272 18.8448884048
2 0.7722895854 21.0150686301
3 0.7759501537 21.1146777604
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.646543275886643
@@ 8 2 -198.566790617641175
@@ 8 3 -198.563130049349155
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.8449 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.0193 %
Double Excitation Contribution : 97.9807 %
||T1||/||T2|| : 0.1436
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 | | 0.098888 |
| 3 6 | 1 1 | 55 | | -0.098888 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | -0.670071 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | 0.670071 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9579
Printed all single excitations greater than 0.028420
Printed all double excitations greater than 0.197970
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.0151 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4750 %
Double Excitation Contribution : 4.5250 %
||T1||/||T2|| : 4.5934
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 | | 0.686570 |
| 3 6 | 1 1 | 55 | | 0.686570 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | 0.075723 |
| 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | 0.075723 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.195423
Printed all double excitations greater than 0.042544
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.1147 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4075 %
Double Excitation Contribution : 5.5925 %
||T1||/||T2|| : 4.1087
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 | | -0.682160 |
| 3 6 | 1 1 | 55 | | 0.682160 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | 0.075352 |
| 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | -0.075352 |
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | -0.081883 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | 0.081883 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.194327
Printed all double excitations greater than 0.047297
*******************************************************************************
--------------------------
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 0.6953493311 18.9214178097
2 0.7596316266 20.6706280499
3 0.7741371778 21.0653441770
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.643730871922941
@@ 8 2 -198.579448576440683
@@ 8 3 -198.564943025232594
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.9214 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.4807 %
Double Excitation Contribution (+/-): 0.2036 % / 88.3157 %
||T1||/||T2|| : 0.3601
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 | | -0.237512 |
| 3 6 | 1 1 | 55 | | -0.237512 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | 0.636130 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | 0.636130 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9603
Printed all single excitations greater than 0.067766
Printed all double excitations greater than 0.188169
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.6706 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9759 %
Double Excitation Contribution (+/-): 0.4047 % / 1.6194 %
||T1||/||T2|| : 6.9573
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 | | 0.691570 |
| 3 6 | 1 1 | 55 | | 0.691570 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | 0.038067 |
| 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | 0.038067 |
| 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | -0.029679 |
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | 0.053524 |
| 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | -0.029679 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | 0.053524 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.197966
Printed all double excitations greater than 0.028454
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.0653 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4317 %
Double Excitation Contribution (+/-): 0.4367 % / 1.1316 %
||T1||/||T2|| : 7.9223
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 | | -0.696698 |
| 3 6 | 1 1 | 55 | | 0.696698 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | 0.038548 |
| 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | -0.038548 |
| 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | -0.030076 |
| 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | 0.030076 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.198425
Printed all double excitations greater than 0.025047
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 : -199.3390802030580176
Iter. 1: Coupled cluster CC3 energy : -199.3588998351997361
Iter. 2: Coupled cluster CC3 energy : -199.3577855013604392
Iter. 3: Coupled cluster CC3 energy : -199.3586094410052283
Iter. 4: Coupled cluster CC3 energy : -199.3586834404637500
Iter. 5: Coupled cluster CC3 energy : -199.3586668817823409
Iter. 6: Coupled cluster CC3 energy : -199.3586637780453827
Iter. 7: Coupled cluster CC3 energy : -199.3586662920515948
Iter. 8: Coupled cluster CC3 energy : -199.3586645661991952
Iter. 9: Coupled cluster CC3 energy : -199.3586648622487871
Iter. 10: Coupled cluster CC3 energy : -199.3586647429773393
Iter. 11: Coupled cluster CC3 energy : -199.3586648027465742
Iter. 12: Coupled cluster CC3 energy : -199.3586648050357155
CC3 energy converged to within 0.10D-07 is -199.358664805036
Final 2-norm of the CC vector function: 1.98230354D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.7748967107
Total RSTAR energy: -199.3390802031
Total CC3 energy: -199.3586648050
+--------------------------------------------+
! 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= 0.895070
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4609495653 12.5430757233
2 0.4773230619 12.9886212301
3 0.8944107028 24.3381532751
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.897715239715666
@@ 1 2 -198.881341743119947
@@ 1 3 -198.464254102247764
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.5431 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1973 %
Double Excitation Contribution : 99.8027 %
||T1||/||T2|| : 0.0445
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 | | 0.011168 |
| 3 3 | 1 1 | 70 | | -0.011168 |
| 6 6 | 1 1 | 113 | | 0.026237 |
| 6 6 | 2 1 | 114 | | 0.009764 |
| 7 7 | 1 1 | 128 | | -0.026237 |
| 7 7 | 2 1 | 129 | | -0.009764 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | 0.604576 |
| 5 5 6 6 | 2 1 1 1 | 82 81 | 13555 | -0.247844 |
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.604576 |
| 5 5 7 7 | 2 1 1 1 | 90 89 | 21033 | 0.247844 |
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | -0.229431 |
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | 0.229431 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.008883
Printed all double excitations greater than 0.199803
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9886 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6261 %
Double Excitation Contribution : 99.3739 %
||T1||/||T2|| : 0.0794
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 | | 0.062467 |
| 6 6 | 1 1 | 113 | | -0.026494 |
| 7 7 | 1 1 | 128 | | -0.026494 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.589632 |
| 5 5 6 6 | 2 1 1 1 | 82 81 | 13555 | 0.242197 |
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.589632 |
| 5 5 7 7 | 2 1 1 1 | 90 89 | 21033 | 0.242197 |
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | 0.258082 |
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | 0.258082 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.015825
Printed all double excitations greater than 0.199373
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.3382 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8327 %
Double Excitation Contribution : 6.1673 %
||T1||/||T2|| : 3.9006
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 | | 0.349390 |
| 3 3 | 1 1 | 70 | | -0.349390 |
| 6 6 | 1 1 | 113 | | -0.587156 |
| 7 7 | 1 1 | 128 | | 0.587156 |
+-----------------------------------------------------------------------------+
| 6 2 6 2 | 1 1 1 1 | 113 55 | 6383 | -0.056248 |
| 7 3 7 3 | 1 1 1 1 | 128 70 | 8198 | 0.056248 |
| 6 5 2 1 | 1 1 1 2 | 57 29 | 28920 | -0.064279 |
| 7 5 3 1 | 1 1 1 2 | 72 29 | 29880 | 0.064279 |
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | -0.068313 |
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | 0.068313 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.193735
Printed all double excitations greater than 0.049668
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= 0.894411
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.460971 12.543648
2 0.477342 12.989143
3 0.894410 24.338132
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -198.464254882583759
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.5436 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1973 %
Double Excitation Contribution : 99.8027 %
||T1||/||T2|| : 0.0445
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 | | 0.011168 |
| 3 3 | 1 1 | 70 | | -0.011168 |
| 6 6 | 1 1 | 113 | | 0.026237 |
| 6 6 | 2 1 | 114 | | 0.009764 |
| 7 7 | 1 1 | 128 | | -0.026237 |
| 7 7 | 2 1 | 129 | | -0.009764 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | 0.604576 |
| 5 5 6 6 | 2 1 1 1 | 82 81 | 13555 | -0.247844 |
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.604576 |
| 5 5 7 7 | 2 1 1 1 | 90 89 | 21033 | 0.247844 |
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | -0.229431 |
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | 0.229431 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.008883
Printed all double excitations greater than 0.199803
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9891 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6261 %
Double Excitation Contribution : 99.3739 %
||T1||/||T2|| : 0.0794
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 | | 0.062467 |
| 6 6 | 1 1 | 113 | | -0.026494 |
| 7 7 | 1 1 | 128 | | -0.026494 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.589632 |
| 5 5 6 6 | 2 1 1 1 | 82 81 | 13555 | 0.242197 |
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.589632 |
| 5 5 7 7 | 2 1 1 1 | 90 89 | 21033 | 0.242197 |
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | 0.258082 |
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | 0.258082 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.015825
Printed all double excitations greater than 0.199373
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.3381 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8327 %
Double Excitation Contribution : 6.1673 %
||T1||/||T2|| : 3.9006
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 | | 0.349390 |
| 3 3 | 1 1 | 70 | | -0.349390 |
| 6 6 | 1 1 | 113 | | -0.587157 |
| 7 7 | 1 1 | 128 | | 0.587157 |
+-----------------------------------------------------------------------------+
| 6 2 6 2 | 1 1 1 1 | 113 55 | 6383 | -0.056248 |
| 7 3 7 3 | 1 1 1 1 | 128 70 | 8198 | 0.056248 |
| 6 5 2 1 | 1 1 1 2 | 57 29 | 28920 | -0.064279 |
| 7 5 3 1 | 1 1 1 2 | 72 29 | 29880 | 0.064279 |
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | -0.068312 |
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | 0.068312 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.193735
Printed all double excitations greater than 0.049668
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= 0.477342
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.473676 12.889367
2 0.488982 13.305881
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= 0.488982
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.473352 12.880568
2 0.488685 13.297791
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= 0.488685
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.473360 12.880782
2 0.488692 13.297989
Converged root to diff. -0.000007 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -198.869972697658682
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8808 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2134 %
Double Excitation Contribution : 99.7866 %
||T1||/||T2|| : 0.0462
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 | | 0.011764 |
| 3 3 | 1 1 | 70 | | -0.011764 |
| 6 6 | 1 1 | 113 | | 0.027435 |
| 6 6 | 2 1 | 114 | | 0.009846 |
| 7 7 | 1 1 | 128 | | -0.027435 |
| 7 7 | 2 1 | 129 | | -0.009846 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | 0.600631 |
| 5 5 6 6 | 2 1 1 1 | 82 81 | 13555 | -0.249745 |
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.600631 |
| 5 5 7 7 | 2 1 1 1 | 90 89 | 21033 | 0.249745 |
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | -0.236317 |
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | 0.236317 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.009238
Printed all double excitations greater than 0.199787
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2980 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6474 %
Double Excitation Contribution : 99.3526 %
||T1||/||T2|| : 0.0807
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 | | 0.062875 |
| 6 6 | 1 1 | 113 | | -0.027620 |
| 7 7 | 1 1 | 128 | | -0.027620 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.586515 |
| 5 5 6 6 | 2 1 1 1 | 82 81 | 13555 | 0.243891 |
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.586515 |
| 5 5 7 7 | 2 1 1 1 | 90 89 | 21033 | 0.243891 |
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | 0.262722 |
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | 0.262722 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.016092
Printed all double excitations greater than 0.199352
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.473360
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.473785 12.892335
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.473785
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.473773 12.892032
Converged root to diff. 0.000011 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -198.884891347009841
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8920 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2140 %
Double Excitation Contribution : 99.7860 %
||T1||/||T2|| : 0.0463
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 | | 0.011780 |
| 3 3 | 1 1 | 70 | | -0.011780 |
| 6 6 | 1 1 | 113 | | 0.027483 |
| 6 6 | 2 1 | 114 | | 0.009850 |
| 7 7 | 1 1 | 128 | | -0.027483 |
| 7 7 | 2 1 | 129 | | -0.009850 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | 0.600503 |
| 5 5 6 6 | 2 1 1 1 | 82 81 | 13555 | -0.249808 |
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.600503 |
| 5 5 7 7 | 2 1 1 1 | 90 89 | 21033 | 0.249808 |
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | -0.236534 |
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | 0.236534 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.009252
Printed all double excitations greater than 0.199786
--------------------------
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= 0.885688
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8337000376 22.6861320385
2 0.8733725213 23.7656752368
3 0.8824193426 24.0118517658
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.524964767454492
@@ 1 2 -198.485292283689830
@@ 1 3 -198.476245462435259
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.6861 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5549 %
Double Excitation Contribution (+/-): 0.5055 % / 0.9396 %
||T1||/||T2|| : 8.2582
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 | | 0.282764 |
| 2 2 | 1 1 | 55 | | -0.408044 |
| 3 3 | 1 1 | 70 | | -0.408044 |
| 6 6 | 1 1 | 113 | | 0.508531 |
| 7 7 | 1 1 | 128 | | 0.508531 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 28920 | -0.027047 |
| 7 5 3 1 | 1 1 1 2 | 72 29 | (-) 29880 | -0.027047 |
| 2 5 6 1 | 1 1 1 2 | 114 29 | (-) 33765 | 0.030121 |
| 3 5 7 1 | 1 1 1 2 | 129 29 | (-) 35580 | 0.030121 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.198550
Printed all double excitations greater than 0.024043
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.7657 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4166 %
Double Excitation Contribution (+/-): 0.3528 % / 1.2306 %
||T1||/||T2|| : 7.8838
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 | | -0.404930 |
| 3 3 | 1 1 | 70 | | 0.404930 |
| 6 6 | 1 1 | 113 | | 0.569140 |
| 7 7 | 1 1 | 128 | | -0.569140 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 128 113 | (-) 8241 | -0.028982 |
| 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 28920 | -0.029704 |
| 7 5 3 1 | 1 1 1 2 | 72 29 | (-) 29880 | 0.029704 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.198410
Printed all double excitations greater than 0.025167
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.0119 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2463 %
Double Excitation Contribution (+/-): 0.3359 % / 1.4178 %
||T1||/||T2|| : 7.4848
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 | | 0.873031 |
| 5 5 | 1 1 | 85 | | -0.388899 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 85 28 | (+) 3598 | -0.027963 |
| 5 5 1 1 | 1 1 2 1 | 29 1 | (-) 27702 | -0.029389 |
| 5 5 1 1 | 2 1 2 2 | 30 29 | (-) 27759 | 0.041830 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9575
Printed all single excitations greater than 0.198239
Printed all double excitations greater than 0.026485
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= 0.882419
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.833692 22.685910
2 0.873363 23.765418
3 0.882417 24.011797
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -198.476247485937250
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.6859 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5549 %
Double Excitation Contribution (+/-): 0.5055 % / 0.9396 %
||T1||/||T2|| : 8.2582
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 | | 0.282748 |
| 2 2 | 1 1 | 55 | | -0.408046 |
| 3 3 | 1 1 | 70 | | -0.408046 |
| 6 6 | 1 1 | 113 | | 0.508533 |
| 7 7 | 1 1 | 128 | | 0.508533 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 28920 | -0.027047 |
| 7 5 3 1 | 1 1 1 2 | 72 29 | (-) 29880 | -0.027047 |
| 2 5 6 1 | 1 1 1 2 | 114 29 | (-) 33765 | 0.030121 |
| 3 5 7 1 | 1 1 1 2 | 129 29 | (-) 35580 | 0.030121 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.198550
Printed all double excitations greater than 0.024043
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.7654 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4166 %
Double Excitation Contribution (+/-): 0.3528 % / 1.2306 %
||T1||/||T2|| : 7.8838
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 | | -0.404930 |
| 3 3 | 1 1 | 70 | | 0.404930 |
| 6 6 | 1 1 | 113 | | 0.569140 |
| 7 7 | 1 1 | 128 | | -0.569140 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 128 113 | (-) 8241 | -0.028982 |
| 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 28920 | -0.029704 |
| 7 5 3 1 | 1 1 1 2 | 72 29 | (-) 29880 | 0.029704 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.198410
Printed all double excitations greater than 0.025167
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.0118 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2463 %
Double Excitation Contribution (+/-): 0.3359 % / 1.4178 %
||T1||/||T2|| : 7.4849
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 | | 0.873036 |
| 5 5 | 1 1 | 85 | | -0.388896 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 85 28 | (+) 3598 | -0.027963 |
| 5 5 1 1 | 1 1 2 1 | 29 1 | (-) 27702 | -0.029388 |
| 5 5 1 1 | 2 1 2 2 | 30 29 | (-) 27759 | 0.041830 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9575
Printed all single excitations greater than 0.198239
Printed all double excitations greater than 0.026485
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= 0.873363
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.833669 22.685298
2 0.873361 23.765371
Converged root to diff. 0.000002 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -198.485303482098061
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.6853 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5549 %
Double Excitation Contribution (+/-): 0.5055 % / 0.9396 %
||T1||/||T2|| : 8.2582
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 | | 0.282748 |
| 2 2 | 1 1 | 55 | | -0.408046 |
| 3 3 | 1 1 | 70 | | -0.408046 |
| 6 6 | 1 1 | 113 | | 0.508533 |
| 7 7 | 1 1 | 128 | | 0.508533 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 28920 | -0.027047 |
| 7 5 3 1 | 1 1 1 2 | 72 29 | (-) 29880 | -0.027047 |
| 2 5 6 1 | 1 1 1 2 | 114 29 | (-) 33765 | 0.030121 |
| 3 5 7 1 | 1 1 1 2 | 129 29 | (-) 35580 | 0.030121 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.198550
Printed all double excitations greater than 0.024043
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.7654 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4178 %
Double Excitation Contribution (+/-): 0.3526 % / 1.2296 %
||T1||/||T2|| : 7.8868
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 | | -0.404926 |
| 3 3 | 1 1 | 70 | | 0.404926 |
| 6 6 | 1 1 | 113 | | 0.569149 |
| 7 7 | 1 1 | 128 | | -0.569149 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 128 113 | (-) 8241 | -0.028960 |
| 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 28920 | -0.029692 |
| 7 5 3 1 | 1 1 1 2 | 72 29 | (-) 29880 | 0.029692 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.198411
Printed all double excitations greater than 0.025157
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.833669
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.833659 22.685022
Converged root to diff. 0.000010 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -198.525005550155441
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.6850 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5616 %
Double Excitation Contribution (+/-): 0.5035 % / 0.9350 %
||T1||/||T2|| : 8.2777
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 | | 0.282512 |
| 2 2 | 1 1 | 55 | | -0.408061 |
| 3 3 | 1 1 | 70 | | -0.408061 |
| 6 6 | 1 1 | 113 | | 0.508647 |
| 7 7 | 1 1 | 128 | | 0.508647 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 28920 | -0.026993 |
| 7 5 3 1 | 1 1 1 2 | 72 29 | (-) 29880 | -0.026993 |
| 2 5 6 1 | 1 1 1 2 | 114 29 | (-) 33765 | 0.030004 |
| 3 5 7 1 | 1 1 1 2 | 129 29 | (-) 35580 | 0.030004 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.198556
Printed all double excitations greater than 0.023987
*******************************************************************************
--------------------------
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= 0.840513
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2214605964 6.0262493765
2 0.7457702500 20.2934408057
3 0.8339409915 22.6926887285
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.137204208616510
@@ 2 2 -198.612894555015657
@@ 2 3 -198.524723813522854
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0262 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2841 %
Double Excitation Contribution : 6.7159 %
||T1||/||T2|| : 3.7269
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 | | 0.939909 |
| 5 6 | 2 1 | 82 | | -0.211015 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.180796 |
| 6 5 1 1 | 13 10 2 2 | 28 38 | 30536 | -0.068819 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.193167
Printed all double excitations greater than 0.051830
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.2934 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9620 %
Double Excitation Contribution : 7.0380 %
||T1||/||T2|| : 3.6344
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 | | 0.199729 |
| 5 6 | 2 1 | 82 | | 0.921093 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | -0.066725 |
| 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | 0.106716 |
| 5 5 2 1 | 25 11 1 2 | 55 39 | 30679 | -0.067366 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9532
Printed all single excitations greater than 0.192834
Printed all double excitations greater than 0.053059
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.6927 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.2344 %
Double Excitation Contribution : 11.7656 %
||T1||/||T2|| : 2.7385
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 | | 0.922166 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 5 15 2 1 | 20 99 | 11388 | 0.083643 |
| 6 1 1 5 | 12 15 1 1 | 12 101 | 37828 | 0.231703 |
| 6 1 1 5 | 13 15 1 1 | 13 101 | 37829 | -0.090489 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9588
Printed all single excitations greater than 0.187866
Printed all double excitations greater than 0.068602
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= 0.833941
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.221471 6.026545
2 0.745771 20.293458
3 0.833944 22.692775
Converged root to diff. -0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -198.524720652424008
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0265 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2842 %
Double Excitation Contribution : 6.7158 %
||T1||/||T2|| : 3.7270
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 | | 0.939913 |
| 5 6 | 2 1 | 82 | | -0.211005 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.180794 |
| 6 5 1 1 | 13 10 2 2 | 28 38 | 30536 | -0.068818 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.193168
Printed all double excitations greater than 0.051830
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.2935 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9665 %
Double Excitation Contribution : 7.0335 %
||T1||/||T2|| : 3.6356
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 | | 0.199712 |
| 5 6 | 2 1 | 82 | | 0.921118 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | -0.066697 |
| 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | 0.106679 |
| 5 5 2 1 | 25 11 1 2 | 55 39 | 30679 | -0.067353 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9533
Printed all single excitations greater than 0.192838
Printed all double excitations greater than 0.053041
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.6928 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.2425 %
Double Excitation Contribution : 11.7575 %
||T1||/||T2|| : 2.7396
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 | | 0.922201 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 5 15 2 1 | 20 99 | 11388 | 0.083624 |
| 6 1 1 5 | 12 15 1 1 | 12 101 | 37828 | 0.231617 |
| 6 1 1 5 | 13 15 1 1 | 13 101 | 37829 | -0.090467 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9588
Printed all single excitations greater than 0.187875
Printed all double excitations greater than 0.068578
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= 0.745771
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.221641 6.031166
2 0.745753 20.292983
Converged root to diff. 0.000017 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -198.612911384806551
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0312 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3178 %
Double Excitation Contribution : 6.6822 %
||T1||/||T2|| : 3.7370
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 | | 0.940115 |
| 5 6 | 2 1 | 82 | | -0.210899 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.180166 |
| 6 5 1 1 | 13 10 2 2 | 28 38 | 30536 | -0.068660 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.193202
Printed all double excitations greater than 0.051700
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.2930 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0355 %
Double Excitation Contribution : 6.9645 %
||T1||/||T2|| : 3.6549
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 | | 0.199508 |
| 5 6 | 2 1 | 82 | | 0.921549 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | -0.066053 |
| 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | 0.106265 |
| 5 5 2 1 | 25 11 1 2 | 55 39 | 30679 | -0.067182 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9535
Printed all single excitations greater than 0.192910
Printed all double excitations greater than 0.052781
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.221641
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.222563 6.056234
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.222563
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.222561 6.056200
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -199.136103527658776
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0562 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4782 %
Double Excitation Contribution : 6.5218 %
||T1||/||T2|| : 3.7859
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 | | 0.941086 |
| 5 6 | 2 1 | 82 | | -0.210365 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.177141 |
| 6 5 1 1 | 13 10 2 2 | 28 38 | 30536 | -0.067863 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.193368
Printed all double excitations greater than 0.051076
*******************************************************************************
--------------------------
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= 0.823144
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1726050909 4.6968234438
2 0.7278543162 19.8059234457
3 0.8171372164 22.2354347469
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.186059714182790
@@ 2 2 -198.630810488884549
@@ 2 3 -198.541527588666725
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6968 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3582 %
Double Excitation Contribution (+/-): 0.2444 % / 1.3973 %
||T1||/||T2|| : 7.7402
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 | | 0.960398 |
| 5 6 | 2 1 | 82 | | -0.233932 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.071735 |
| 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | 0.031506 |
| 4 5 7 1 | 4 10 1 2 | 112 38 | (-) 30620 | -0.032420 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.198351
Printed all double excitations greater than 0.025626
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.8059 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7725 %
Double Excitation Contribution (+/-): 0.5695 % / 1.6580 %
||T1||/||T2|| : 6.6252
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 | | 0.316770 |
| 5 6 | 1 1 | 81 | | 0.217446 |
| 5 6 | 2 1 | 82 | | 0.901986 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 5 15 2 1 | 20 99 | (-) 11388 | 0.034151 |
| 5 5 2 1 | 24 11 1 2 | 54 39 | (+) 30678 | 0.046134 |
| 5 5 2 1 | 24 11 1 2 | 54 39 | (-) 30678 | -0.054561 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.197760
Printed all double excitations greater than 0.029850
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.2354 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7040 %
Double Excitation Contribution (+/-): 1.1423 % / 3.1537 %
||T1||/||T2|| : 4.7199
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.913868 |
| 5 6 | 2 1 | 82 | | -0.269953 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 5 15 2 1 | 20 99 | (+) 11388 | -0.074425 |
| 6 1 1 5 | 12 15 1 1 | 12 101 | (-) 37828 | -0.122362 |
| 6 1 1 5 | 13 15 1 1 | 13 101 | (-) 37829 | 0.047551 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.195657
Printed all double excitations greater than 0.041454
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= 0.817137
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.172605 4.696816
2 0.727834 19.805371
3 0.817135 22.235381
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -198.541529559760448
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6968 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3583 %
Double Excitation Contribution (+/-): 0.2444 % / 1.3973 %
||T1||/||T2|| : 7.7402
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 | | 0.960401 |
| 5 6 | 2 1 | 82 | | -0.233920 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.071735 |
| 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | 0.031506 |
| 4 5 7 1 | 4 10 1 2 | 112 38 | (-) 30620 | -0.032420 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.198351
Printed all double excitations greater than 0.025626
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.8054 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7728 %
Double Excitation Contribution (+/-): 0.5694 % / 1.6579 %
||T1||/||T2|| : 6.6256
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 | | 0.316787 |
| 5 6 | 1 1 | 81 | | 0.217418 |
| 5 6 | 2 1 | 82 | | 0.901988 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 5 15 2 1 | 20 99 | (-) 11388 | 0.034152 |
| 5 5 2 1 | 24 11 1 2 | 54 39 | (+) 30678 | 0.046128 |
| 5 5 2 1 | 24 11 1 2 | 54 39 | (-) 30678 | -0.054555 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.197760
Printed all double excitations greater than 0.029848
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.2354 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7070 %
Double Excitation Contribution (+/-): 1.1415 % / 3.1515 %
||T1||/||T2|| : 4.7216
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 | | 0.913871 |
| 5 6 | 2 1 | 82 | | -0.270006 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 5 15 2 1 | 20 99 | (+) 11388 | -0.074394 |
| 6 1 1 5 | 12 15 1 1 | 12 101 | (-) 37828 | -0.122315 |
| 6 1 1 5 | 13 15 1 1 | 13 101 | (-) 37829 | 0.047539 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.195660
Printed all double excitations greater than 0.041439
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= 0.727834
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.172759 4.700999
2 0.727832 19.805325
Converged root to diff. 0.000002 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -198.630832468144604
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7010 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3661 %
Double Excitation Contribution (+/-): 0.2436 % / 1.3903 %
||T1||/||T2|| : 7.7590
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 | | 0.960477 |
| 5 6 | 2 1 | 82 | | -0.233776 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.071492 |
| 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | 0.031441 |
| 4 5 7 1 | 4 10 1 2 | 112 38 | (-) 30620 | -0.032290 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.198359
Printed all double excitations greater than 0.025565
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.8053 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7961 %
Double Excitation Contribution (+/-): 0.5633 % / 1.6406 %
||T1||/||T2|| : 6.6614
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 | | 0.316646 |
| 5 6 | 1 1 | 81 | | 0.217098 |
| 5 6 | 2 1 | 82 | | 0.902253 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 5 15 2 1 | 20 99 | (-) 11388 | 0.033812 |
| 5 5 2 1 | 24 11 1 2 | 54 39 | (+) 30678 | 0.045891 |
| 5 5 2 1 | 24 11 1 2 | 54 39 | (-) 30678 | -0.054300 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.197784
Printed all double excitations greater than 0.029691
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.172759
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.173601 4.723931
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.173601
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.173601 4.723929
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 -199.185063594703621
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7239 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4058 %
Double Excitation Contribution (+/-): 0.2401 % / 1.3541 %
||T1||/||T2|| : 7.8568
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 | | 0.960864 |
| 5 6 | 2 1 | 82 | | -0.233042 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.070138 |
| 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | 0.031072 |
| 4 5 7 1 | 4 10 1 2 | 112 38 | (-) 30620 | -0.031679 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9922
Printed all single excitations greater than 0.198399
Printed all double excitations greater than 0.025252
*******************************************************************************
--------------------------
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= 0.840513
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2214605964 6.0262493765
2 0.7457702500 20.2934408057
3 0.8339409915 22.6926887285
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.137204208616481
@@ 3 2 -198.612894555015629
@@ 3 3 -198.524723813522826
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0262 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2841 %
Double Excitation Contribution : 6.7159 %
||T1||/||T2|| : 3.7269
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 | | 0.939909 |
| 5 7 | 2 1 | 90 | | -0.211015 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.180796 |
| 7 5 1 1 | 12 20 1 2 | 12 48 | 31680 | -0.068819 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.193167
Printed all double excitations greater than 0.051830
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.2934 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9620 %
Double Excitation Contribution : 7.0380 %
||T1||/||T2|| : 3.6344
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 | | 0.199729 |
| 5 7 | 2 1 | 90 | | 0.921093 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | -0.066725 |
| 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | 0.106716 |
| 5 5 3 1 | 1 21 1 2 | 39 49 | 31823 | -0.067366 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9532
Printed all single excitations greater than 0.192834
Printed all double excitations greater than 0.053059
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.6927 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.2344 %
Double Excitation Contribution : 11.7656 %
||T1||/||T2|| : 2.7385
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 | | 0.922166 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 24 24 1 1 | 112 108 | 12524 | 0.083643 |
| 1 1 7 5 | 23 24 1 1 | 112 110 | 38972 | 0.231703 |
| 1 1 7 5 | 24 24 1 1 | 113 110 | 38973 | -0.090489 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9588
Printed all single excitations greater than 0.187866
Printed all double excitations greater than 0.068602
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= 0.833941
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.221471 6.026545
2 0.745771 20.293458
3 0.833944 22.692775
Converged root to diff. -0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -198.524720652424008
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0265 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2842 %
Double Excitation Contribution : 6.7158 %
||T1||/||T2|| : 3.7270
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 | | 0.939913 |
| 5 7 | 2 1 | 90 | | -0.211005 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.180794 |
| 7 5 1 1 | 12 20 1 2 | 12 48 | 31680 | -0.068818 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.193168
Printed all double excitations greater than 0.051830
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.2935 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9665 %
Double Excitation Contribution : 7.0335 %
||T1||/||T2|| : 3.6356
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 | | 0.199712 |
| 5 7 | 2 1 | 90 | | 0.921118 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | -0.066697 |
| 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | 0.106679 |
| 5 5 3 1 | 1 21 1 2 | 39 49 | 31823 | -0.067353 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9533
Printed all single excitations greater than 0.192838
Printed all double excitations greater than 0.053041
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.6928 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.2425 %
Double Excitation Contribution : 11.7575 %
||T1||/||T2|| : 2.7396
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 | | 0.922201 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 24 24 1 1 | 112 108 | 12524 | 0.083624 |
| 1 1 7 5 | 23 24 1 1 | 112 110 | 38972 | 0.231617 |
| 1 1 7 5 | 24 24 1 1 | 113 110 | 38973 | -0.090467 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9588
Printed all single excitations greater than 0.187875
Printed all double excitations greater than 0.068578
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= 0.745771
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.221641 6.031166
2 0.745753 20.292983
Converged root to diff. 0.000017 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -198.612911384806523
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0312 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3178 %
Double Excitation Contribution : 6.6822 %
||T1||/||T2|| : 3.7370
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 | | 0.940115 |
| 5 7 | 2 1 | 90 | | -0.210899 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.180166 |
| 7 5 1 1 | 12 20 1 2 | 12 48 | 31680 | -0.068660 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.193202
Printed all double excitations greater than 0.051700
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.2930 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0355 %
Double Excitation Contribution : 6.9645 %
||T1||/||T2|| : 3.6549
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 | | 0.199508 |
| 5 7 | 2 1 | 90 | | 0.921549 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | -0.066053 |
| 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | 0.106265 |
| 5 5 3 1 | 1 21 1 2 | 39 49 | 31823 | -0.067182 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9535
Printed all single excitations greater than 0.192910
Printed all double excitations greater than 0.052781
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.221641
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.222563 6.056234
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.222563
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.222561 6.056200
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -199.136103527658747
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0562 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4782 %
Double Excitation Contribution : 6.5218 %
||T1||/||T2|| : 3.7859
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 | | 0.941086 |
| 5 7 | 2 1 | 90 | | -0.210365 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.177141 |
| 7 5 1 1 | 12 20 1 2 | 12 48 | 31680 | -0.067863 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.193368
Printed all double excitations greater than 0.051076
*******************************************************************************
--------------------------
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= 0.823144
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1726050909 4.6968234438
2 0.7278543162 19.8059234457
3 0.8171372164 22.2354347469
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.186059714182761
@@ 3 2 -198.630810488884521
@@ 3 3 -198.541527588666725
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6968 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3582 %
Double Excitation Contribution (+/-): 0.2444 % / 1.3973 %
||T1||/||T2|| : 7.7402
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 | | 0.960398 |
| 5 7 | 2 1 | 90 | | -0.233932 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.071735 |
| 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | 0.031506 |
| 1 5 7 1 | 22 20 1 2 | 111 48 | (-) 31779 | -0.032420 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.198351
Printed all double excitations greater than 0.025626
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.8059 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7725 %
Double Excitation Contribution (+/-): 0.5695 % / 1.6580 %
||T1||/||T2|| : 6.6252
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 | | 0.316770 |
| 5 7 | 1 1 | 89 | | 0.217446 |
| 5 7 | 2 1 | 90 | | 0.901986 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 24 24 1 1 | 112 108 | (-) 12524 | 0.034151 |
| 8 5 2 1 | 8 21 1 2 | 38 49 | (+) 31822 | 0.046134 |
| 8 5 2 1 | 8 21 1 2 | 38 49 | (-) 31822 | -0.054561 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.197760
Printed all double excitations greater than 0.029850
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.2354 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7040 %
Double Excitation Contribution (+/-): 1.1423 % / 3.1537 %
||T1||/||T2|| : 4.7199
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | 0.913868 |
| 5 7 | 2 1 | 90 | | -0.269953 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 24 24 1 1 | 112 108 | (+) 12524 | -0.074425 |
| 1 1 7 5 | 23 24 1 1 | 112 110 | (-) 38972 | -0.122362 |
| 1 1 7 5 | 24 24 1 1 | 113 110 | (-) 38973 | 0.047551 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.195657
Printed all double excitations greater than 0.041454
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= 0.817137
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.172605 4.696816
2 0.727834 19.805371
3 0.817135 22.235381
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -198.541529559760420
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6968 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3583 %
Double Excitation Contribution (+/-): 0.2444 % / 1.3973 %
||T1||/||T2|| : 7.7402
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 | | 0.960401 |
| 5 7 | 2 1 | 90 | | -0.233920 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.071735 |
| 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | 0.031506 |
| 1 5 7 1 | 22 20 1 2 | 111 48 | (-) 31779 | -0.032420 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.198351
Printed all double excitations greater than 0.025626
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.8054 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7728 %
Double Excitation Contribution (+/-): 0.5694 % / 1.6579 %
||T1||/||T2|| : 6.6256
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 | | 0.316787 |
| 5 7 | 1 1 | 89 | | 0.217418 |
| 5 7 | 2 1 | 90 | | 0.901988 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 24 24 1 1 | 112 108 | (-) 12524 | 0.034152 |
| 8 5 2 1 | 8 21 1 2 | 38 49 | (+) 31822 | 0.046128 |
| 8 5 2 1 | 8 21 1 2 | 38 49 | (-) 31822 | -0.054555 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.197760
Printed all double excitations greater than 0.029848
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.2354 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7070 %
Double Excitation Contribution (+/-): 1.1415 % / 3.1515 %
||T1||/||T2|| : 4.7216
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 | | 0.913871 |
| 5 7 | 2 1 | 90 | | -0.270006 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 24 24 1 1 | 112 108 | (+) 12524 | -0.074394 |
| 1 1 7 5 | 23 24 1 1 | 112 110 | (-) 38972 | -0.122315 |
| 1 1 7 5 | 24 24 1 1 | 113 110 | (-) 38973 | 0.047539 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.195660
Printed all double excitations greater than 0.041439
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= 0.727834
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.172759 4.700999
2 0.727832 19.805325
Converged root to diff. 0.000002 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -198.630832468144575
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7010 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3661 %
Double Excitation Contribution (+/-): 0.2436 % / 1.3903 %
||T1||/||T2|| : 7.7590
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 | | 0.960477 |
| 5 7 | 2 1 | 90 | | -0.233776 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.071492 |
| 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | 0.031441 |
| 1 5 7 1 | 22 20 1 2 | 111 48 | (-) 31779 | -0.032290 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.198359
Printed all double excitations greater than 0.025565
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.8053 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7961 %
Double Excitation Contribution (+/-): 0.5633 % / 1.6406 %
||T1||/||T2|| : 6.6614
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 | | 0.316646 |
| 5 7 | 1 1 | 89 | | 0.217098 |
| 5 7 | 2 1 | 90 | | 0.902253 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 24 24 1 1 | 112 108 | (-) 12524 | 0.033812 |
| 8 5 2 1 | 8 21 1 2 | 38 49 | (+) 31822 | 0.045891 |
| 8 5 2 1 | 8 21 1 2 | 38 49 | (-) 31822 | -0.054300 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.197784
Printed all double excitations greater than 0.029691
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.172759
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.173601 4.723931
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.173601
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.173601 4.723929
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 -199.185063594703593
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7239 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4058 %
Double Excitation Contribution (+/-): 0.2401 % / 1.3541 %
||T1||/||T2|| : 7.8568
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 | | 0.960864 |
| 5 7 | 2 1 | 90 | | -0.233042 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.070138 |
| 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | 0.031072 |
| 1 5 7 1 | 22 20 1 2 | 111 48 | (-) 31779 | -0.031679 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9922
Printed all single excitations greater than 0.198399
Printed all double excitations greater than 0.025252
*******************************************************************************
--------------------------
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= 0.895289
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4609423523 12.5428794471
2 0.8944106001 24.3381504805
3 0.8961136232 24.3844920978
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.897722452733746
@@ 4 2 -198.464254204947849
@@ 4 3 -198.462551181793884
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.5429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1073 %
Double Excitation Contribution : 99.8927 %
||T1||/||T2|| : 0.0328
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 | | -0.008234 |
| 3 2 | 1 1 | 17 | | -0.008234 |
| 6 7 | 1 1 | 70 | | -0.019353 |
| 6 7 | 2 1 | 71 | | -0.007203 |
| 7 6 | 1 1 | 55 | | -0.019353 |
| 7 6 | 2 1 | 56 | | -0.007203 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.892024 |
| 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | 0.338508 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9546
Printed all single excitations greater than 0.006552
Printed all double excitations greater than 0.199893
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.3382 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4808 %
Double Excitation Contribution : 7.5192 %
||T1||/||T2|| : 3.5070
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 | | -0.346922 |
| 3 2 | 1 1 | 17 | | -0.346922 |
| 6 7 | 1 1 | 70 | | 0.582877 |
| 7 6 | 1 1 | 55 | | 0.582877 |
+-----------------------------------------------------------------------------+
| 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | 0.135665 |
| 8 5 1 1 | 2 26 2 2 | 10 54 | 43302 | 0.063808 |
| 4 5 5 1 | 3 28 1 1 | 49 28 | 41157 | 0.063808 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.192334
Printed all double excitations greater than 0.054842
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.3845 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9624 %
Double Excitation Contribution : 5.0376 %
||T1||/||T2|| : 4.3417
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 | | -0.337892 |
| 3 2 | 1 1 | 17 | | 0.337892 |
| 6 7 | 1 1 | 70 | | 0.598254 |
| 7 6 | 1 1 | 55 | | -0.598254 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 2 26 2 2 | 10 54 | 43302 | 0.066643 |
| 4 5 5 1 | 3 28 1 1 | 49 28 | 41157 | -0.066643 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.194897
Printed all double excitations greater than 0.044889
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= 0.896114
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.460914 12.542120
2 0.894411 24.338157
3 0.896115 24.384527
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -198.462549900630080
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.5421 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1073 %
Double Excitation Contribution : 99.8927 %
||T1||/||T2|| : 0.0328
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 | | -0.008233 |
| 3 2 | 1 1 | 17 | | -0.008233 |
| 6 7 | 1 1 | 70 | | -0.019354 |
| 6 7 | 2 1 | 71 | | -0.007203 |
| 7 6 | 1 1 | 55 | | -0.019354 |
| 7 6 | 2 1 | 56 | | -0.007203 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.892024 |
| 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | 0.338508 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9546
Printed all single excitations greater than 0.006552
Printed all double excitations greater than 0.199893
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.3382 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4808 %
Double Excitation Contribution : 7.5192 %
||T1||/||T2|| : 3.5070
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 | | -0.346922 |
| 3 2 | 1 1 | 17 | | -0.346922 |
| 6 7 | 1 1 | 70 | | 0.582877 |
| 7 6 | 1 1 | 55 | | 0.582877 |
+-----------------------------------------------------------------------------+
| 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | 0.135666 |
| 8 5 1 1 | 2 26 2 2 | 10 54 | 43302 | 0.063808 |
| 4 5 5 1 | 3 28 1 1 | 49 28 | 41157 | 0.063808 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.192334
Printed all double excitations greater than 0.054842
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.3845 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9624 %
Double Excitation Contribution : 5.0376 %
||T1||/||T2|| : 4.3417
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 | | -0.337892 |
| 3 2 | 1 1 | 17 | | 0.337892 |
| 6 7 | 1 1 | 70 | | 0.598254 |
| 7 6 | 1 1 | 55 | | -0.598254 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 2 26 2 2 | 10 54 | 43302 | 0.066643 |
| 4 5 5 1 | 3 28 1 1 | 49 28 | 41157 | -0.066643 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.194897
Printed all double excitations greater than 0.044889
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= 0.894411
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.460972 12.543687
2 0.894410 24.338144
Converged root to diff. 0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -198.464254459726448
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.5437 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1073 %
Double Excitation Contribution : 99.8927 %
||T1||/||T2|| : 0.0328
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 | | -0.008235 |
| 3 2 | 1 1 | 17 | | -0.008235 |
| 6 7 | 1 1 | 70 | | -0.019352 |
| 6 7 | 2 1 | 71 | | -0.007202 |
| 7 6 | 1 1 | 55 | | -0.019352 |
| 7 6 | 2 1 | 56 | | -0.007202 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.892024 |
| 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | 0.338509 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9546
Printed all single excitations greater than 0.006552
Printed all double excitations greater than 0.199893
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.3381 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4808 %
Double Excitation Contribution : 7.5192 %
||T1||/||T2|| : 3.5070
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 | | -0.346922 |
| 3 2 | 1 1 | 17 | | -0.346922 |
| 6 7 | 1 1 | 70 | | 0.582877 |
| 7 6 | 1 1 | 55 | | 0.582877 |
+-----------------------------------------------------------------------------+
| 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | 0.135664 |
| 8 5 1 1 | 2 26 2 2 | 10 54 | 43302 | 0.063808 |
| 4 5 5 1 | 3 28 1 1 | 49 28 | 41157 | 0.063808 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.192334
Printed all double excitations greater than 0.054842
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.460972
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.474124 12.901577
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.474124
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.473763 12.891752
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.473763
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.473773 12.892023
Converged root to diff. -0.000010 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -198.884891652131159
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8920 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1167 %
Double Excitation Contribution : 99.8833 %
||T1||/||T2|| : 0.0342
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 | | -0.008704 |
| 3 2 | 1 1 | 17 | | -0.008704 |
| 6 7 | 1 1 | 70 | | -0.020290 |
| 6 7 | 2 1 | 71 | | -0.007273 |
| 7 6 | 1 1 | 55 | | -0.020290 |
| 7 6 | 2 1 | 56 | | -0.007273 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.886785 |
| 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | 0.349299 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9537
Printed all single excitations greater than 0.006831
Printed all double excitations greater than 0.199883
*******************************************************************************
--------------------------
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= 0.894870
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4363305693 11.8731587630
2 0.8733810233 23.7659065863
3 0.8754926067 23.8233656950
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.922334235764197
@@ 4 2 -198.485283781750212
@@ 4 3 -198.483172198293659
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8732 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3813 %
Double Excitation Contribution (+/-): 0.1556 % / 99.4631 %
||T1||/||T2|| : 0.0619
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 | | -0.013242 |
| 3 2 | 1 1 | 17 | | 0.013242 |
| 6 7 | 1 1 | 70 | | -0.036853 |
| 6 7 | 2 1 | 71 | | -0.014545 |
| 7 6 | 1 1 | 55 | | 0.036853 |
| 7 6 | 2 1 | 56 | | 0.014545 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | 0.914876 |
| 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | -0.265399 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9544
Printed all single excitations greater than 0.012350
Printed all double excitations greater than 0.199618
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.7659 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4154 %
Double Excitation Contribution (+/-): 0.3530 % / 1.2316 %
||T1||/||T2|| : 7.8807
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 | | -0.404955 |
| 3 2 | 1 1 | 17 | | -0.404955 |
| 6 7 | 1 1 | 70 | | 0.569117 |
| 7 6 | 1 1 | 55 | | 0.569117 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 2 26 2 2 | 10 54 | (-) 43302 | -0.029714 |
| 4 5 5 1 | 3 28 1 1 | 49 28 | (-) 41157 | -0.029714 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.198409
Printed all double excitations greater than 0.025176
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.8234 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 42.7774 %
Double Excitation Contribution (+/-): 0.2332 % / 56.9894 %
||T1||/||T2|| : 0.8646
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 | | -0.342413 |
| 3 2 | 1 1 | 17 | | 0.342413 |
| 6 7 | 1 1 | 70 | | 0.307268 |
| 7 6 | 1 1 | 55 | | -0.307268 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | -0.198428 |
| 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | -0.686773 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.130809
Printed all double excitations greater than 0.151291
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= 0.875493
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.437064 11.893110
2 0.873363 23.765419
3 0.876453 23.849496
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= 0.876453
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.437028 11.892135
2 0.873366 23.765494
3 0.876425 23.848750
Converged root to diff. 0.000027 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -198.482239355310924
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8921 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3832 %
Double Excitation Contribution (+/-): 0.1555 % / 99.4613 %
||T1||/||T2|| : 0.0620
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 | | -0.013270 |
| 3 2 | 1 1 | 17 | | 0.013270 |
| 6 7 | 1 1 | 70 | | -0.036967 |
| 6 7 | 2 1 | 71 | | -0.014555 |
| 7 6 | 1 1 | 55 | | 0.036967 |
| 7 6 | 2 1 | 56 | | 0.014555 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | 0.914564 |
| 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | -0.266201 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9544
Printed all single excitations greater than 0.012380
Printed all double excitations greater than 0.199616
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.7655 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4172 %
Double Excitation Contribution (+/-): 0.3526 % / 1.2301 %
||T1||/||T2|| : 7.8855
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 | | -0.404948 |
| 3 2 | 1 1 | 17 | | -0.404948 |
| 6 7 | 1 1 | 70 | | 0.569131 |
| 7 6 | 1 1 | 55 | | 0.569131 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 2 26 2 2 | 10 54 | (-) 43302 | -0.029696 |
| 4 5 5 1 | 3 28 1 1 | 49 28 | (-) 41157 | -0.029696 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.198411
Printed all double excitations greater than 0.025162
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.8487 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 45.2260 %
Double Excitation Contribution (+/-): 0.2374 % / 54.5366 %
||T1||/||T2|| : 0.9087
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 | | -0.348349 |
| 3 2 | 1 1 | 17 | | 0.348349 |
| 6 7 | 1 1 | 70 | | 0.320138 |
| 7 6 | 1 1 | 55 | | -0.320138 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | -0.193782 |
| 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | -0.671357 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.134501
Printed all double excitations greater than 0.148019
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= 0.873366
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.437144 11.895282
2 0.873357 23.765253
Converged root to diff. 0.000009 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -198.485307817866271
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8953 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3832 %
Double Excitation Contribution (+/-): 0.1555 % / 99.4613 %
||T1||/||T2|| : 0.0620
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 | | -0.013270 |
| 3 2 | 1 1 | 17 | | 0.013270 |
| 6 7 | 1 1 | 70 | | -0.036967 |
| 6 7 | 2 1 | 71 | | -0.014555 |
| 7 6 | 1 1 | 55 | | 0.036967 |
| 7 6 | 2 1 | 56 | | 0.014555 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | 0.914564 |
| 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | -0.266201 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9544
Printed all single excitations greater than 0.012380
Printed all double excitations greater than 0.199616
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.7653 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4172 %
Double Excitation Contribution (+/-): 0.3526 % / 1.2301 %
||T1||/||T2|| : 7.8855
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 | | -0.404948 |
| 3 2 | 1 1 | 17 | | -0.404948 |
| 6 7 | 1 1 | 70 | | 0.569131 |
| 7 6 | 1 1 | 55 | | 0.569131 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 2 26 2 2 | 10 54 | (-) 43302 | -0.029696 |
| 4 5 5 1 | 3 28 1 1 | 49 28 | (-) 41157 | -0.029696 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.198411
Printed all double excitations greater than 0.025162
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.437144
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.451744 12.292571
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.451744
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.451305 12.280624
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.451305
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.451318 12.280982
Converged root to diff. -0.000013 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -198.907346996281490
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2810 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4195 %
Double Excitation Contribution (+/-): 0.1540 % / 99.4265 %
||T1||/||T2|| : 0.0649
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 | | -0.014041 |
| 3 2 | 1 1 | 17 | | 0.014041 |
| 6 7 | 1 1 | 70 | | -0.038980 |
| 6 7 | 2 1 | 71 | | -0.014733 |
| 7 6 | 1 1 | 55 | | 0.038980 |
| 7 6 | 2 1 | 56 | | 0.014733 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | 0.908692 |
| 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | -0.281082 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9532
Printed all single excitations greater than 0.012954
Printed all double excitations greater than 0.199580
*******************************************************************************
--------------------------
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= 0.847410
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5907750066 16.0758056856
2 0.7720685495 21.0090539368
3 0.8423457279 22.9213932401
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.767889798460487
@@ 5 2 -198.586596255539973
@@ 5 3 -198.516319077115668
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0758 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5141 %
Double Excitation Contribution : 5.4859 %
||T1||/||T2|| : 4.1507
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 | | -0.251626 |
| 3 7 | 1 1 | 129 | | -0.251626 |
| 5 1 | 1 2 | 29 | | 0.882186 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 28 3 2 2 | 56 30 | 4203 | -0.051642 |
| 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.112475 |
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.061536 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | 0.061536 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9632
Printed all single excitations greater than 0.194437
Printed all double excitations greater than 0.046844
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.0091 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2030 %
Double Excitation Contribution : 6.7970 %
||T1||/||T2|| : 3.7030
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 | | -0.678218 |
| 3 7 | 1 1 | 129 | | 0.678218 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 2 1 2 | 27 29 | 4031 | -0.091277 |
| 5 1 1 1 | 14 2 2 2 | 42 29 | 4046 | 0.091277 |
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.073406 |
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | 0.073406 |
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.055660 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | -0.055660 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.193083
Printed all double excitations greater than 0.052142
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.9214 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2106 %
Double Excitation Contribution : 9.7894 %
||T1||/||T2|| : 3.0356
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 | | 0.584715 |
| 3 7 | 1 1 | 129 | | 0.584715 |
| 5 1 | 1 2 | 29 | | 0.345418 |
| 5 1 | 2 2 | 30 | | 0.253049 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 2 1 2 | 27 29 | 4031 | 0.094950 |
| 5 1 1 1 | 14 2 2 2 | 42 29 | 4046 | 0.094950 |
| 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.076850 |
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | 0.065915 |
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | 0.065915 |
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | -0.083916 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | -0.083916 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9560
Printed all single excitations greater than 0.189958
Printed all double excitations greater than 0.062576
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= 0.842346
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.590800 16.076481
2 0.772068 21.009035
3 0.842349 22.921483
Converged root to diff. -0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -198.516315767885231
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0765 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5154 %
Double Excitation Contribution : 5.4846 %
||T1||/||T2|| : 4.1513
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 | | -0.251695 |
| 3 7 | 1 1 | 129 | | -0.251695 |
| 5 1 | 1 2 | 29 | | 0.882151 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 28 3 2 2 | 56 30 | 4203 | -0.051637 |
| 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.112464 |
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.061505 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | 0.061505 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9632
Printed all single excitations greater than 0.194438
Printed all double excitations greater than 0.046838
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.0090 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2062 %
Double Excitation Contribution : 6.7938 %
||T1||/||T2|| : 3.7040
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 | | -0.678231 |
| 3 7 | 1 1 | 129 | | 0.678231 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 2 1 2 | 27 29 | 4031 | -0.091255 |
| 5 1 1 1 | 14 2 2 2 | 42 29 | 4046 | 0.091255 |
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.073379 |
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | 0.073379 |
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.055637 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | -0.055637 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.193087
Printed all double excitations greater than 0.052130
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.9215 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2305 %
Double Excitation Contribution : 9.7695 %
||T1||/||T2|| : 3.0391
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 | | 0.584797 |
| 3 7 | 1 1 | 129 | | 0.584797 |
| 5 1 | 1 2 | 29 | | 0.345421 |
| 5 1 | 2 2 | 30 | | 0.253103 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 2 1 2 | 27 29 | 4031 | 0.094922 |
| 5 1 1 1 | 14 2 2 2 | 42 29 | 4046 | 0.094922 |
| 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.076794 |
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | 0.065897 |
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | 0.065897 |
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | -0.083575 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | -0.083575 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9560
Printed all single excitations greater than 0.189979
Printed all double excitations greater than 0.062512
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= 0.772068
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.591141 16.085770
2 0.772032 21.008067
Converged root to diff. 0.000036 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -198.586632529482159
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0858 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5373 %
Double Excitation Contribution : 5.4627 %
||T1||/||T2|| : 4.1601
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 | | -0.252652 |
| 3 7 | 1 1 | 129 | | -0.252652 |
| 5 1 | 1 2 | 29 | | 0.881696 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 28 3 2 2 | 56 30 | 4203 | -0.051564 |
| 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.112361 |
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.060997 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | 0.060997 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9632
Printed all single excitations greater than 0.194461
Printed all double excitations greater than 0.046745
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.0081 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3191 %
Double Excitation Contribution : 6.6809 %
||T1||/||T2|| : 3.7374
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 | | -0.678651 |
| 3 7 | 1 1 | 129 | | 0.678651 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 2 1 2 | 27 29 | 4031 | -0.090957 |
| 5 1 1 1 | 14 2 2 2 | 42 29 | 4046 | 0.090957 |
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.073044 |
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | 0.073044 |
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.052680 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | -0.052680 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.193204
Printed all double excitations greater than 0.051695
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.591141
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.591951 16.107803
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.591951
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.591948 16.107719
Converged root to diff. 0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -198.766717023127057
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1077 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5885 %
Double Excitation Contribution : 5.4115 %
||T1||/||T2|| : 4.1808
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 | | -0.254926 |
| 3 7 | 1 1 | 129 | | -0.254926 |
| 5 1 | 1 2 | 29 | | 0.880600 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 28 3 2 2 | 56 30 | 4203 | -0.051393 |
| 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.112110 |
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.059798 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | 0.059798 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9632
Printed all single excitations greater than 0.194513
Printed all double excitations greater than 0.046525
*******************************************************************************
--------------------------
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= 0.736271
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3498162688 9.5189848920
2 0.5482185217 14.9177848247
3 0.7355339417 20.0148966883
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -199.008848536278634
@@ 5 2 -198.810446283345158
@@ 5 3 -198.623130863291692
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5190 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3154 %
Double Excitation Contribution (+/-): 0.1382 % / 0.5464 %
||T1||/||T2|| : 12.0441
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 | | 0.958398 |
| 5 1 | 2 2 | 30 | | -0.257381 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.003402 |
| 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | 0.008374 |
| 5 1 1 1 | 1 1 2 1 | 29 1 | (-) 29 | 0.010617 |
| 5 1 1 1 | 3 1 2 1 | 31 1 | (-) 31 | 0.008168 |
| 5 1 1 1 | 4 1 2 1 | 32 1 | (-) 32 | -0.008783 |
| 5 1 1 1 | 10 1 2 1 | 38 1 | (-) 38 | 0.005557 |
| 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | 0.007980 |
| 5 1 1 1 | 27 2 1 1 | 27 2 | (-) 170 | -0.003747 |
| 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 4005 | -0.003629 |
| 5 1 1 1 | 4 2 1 2 | 4 29 | (-) 4008 | -0.006403 |
| 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | 0.013052 |
| 5 1 1 1 | 7 2 1 2 | 7 29 | (-) 4011 | -0.005045 |
| 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 4032 | 0.004097 |
| 5 1 1 1 | 15 2 2 2 | 43 29 | (-) 4047 | 0.004097 |
| 5 1 1 1 | 3 3 1 2 | 3 30 | (-) 4150 | 0.003971 |
| 5 1 1 1 | 4 3 1 2 | 4 30 | (-) 4151 | -0.005233 |
| 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | -0.006525 |
| 5 1 1 1 | 28 3 1 2 | 28 30 | (-) 4175 | 0.003652 |
| 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | -0.006525 |
| 5 1 1 1 | 15 3 2 2 | 43 30 | (-) 4190 | 0.003652 |
| 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | -0.011416 |
| 5 1 1 1 | 27 4 2 2 | 55 31 | (-) 4345 | -0.009526 |
| 5 1 1 1 | 23 6 1 2 | 23 33 | (-) 4599 | -0.003504 |
| 5 1 1 1 | 10 6 2 2 | 38 33 | (-) 4614 | -0.003504 |
| 5 1 1 1 | 24 7 2 2 | 52 34 | (-) 4771 | -0.010474 |
| 5 1 1 1 | 25 7 2 2 | 53 34 | (-) 4772 | 0.003773 |
| 5 1 1 1 | 22 9 2 2 | 50 36 | (-) 5055 | 0.004234 |
| 5 1 1 1 | 20 11 2 2 | 48 38 | (-) 5339 | 0.004957 |
| 5 1 1 1 | 18 13 2 2 | 46 40 | (-) 5623 | 0.003966 |
| 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | 0.007980 |
| 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.014288 |
| 6 1 2 1 | 2 2 1 2 | 58 29 | (+) 4062 | 0.006850 |
| 6 1 2 1 | 5 2 1 2 | 61 29 | (+) 4065 | 0.003725 |
| 6 1 2 1 | 1 3 1 2 | 57 30 | (-) 4204 | 0.005716 |
| 7 1 3 1 | 14 1 1 1 | 85 1 | (-) 85 | -0.008476 |
| 7 1 3 1 | 15 1 1 1 | 86 1 | (-) 86 | 0.005627 |
| 7 1 3 1 | 14 2 1 2 | 85 29 | (-) 4089 | -0.003492 |
| 7 1 3 1 | 15 2 1 2 | 86 29 | (-) 4090 | -0.004095 |
| 7 1 3 1 | 13 3 1 2 | 84 30 | (+) 4231 | -0.005532 |
| 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | 0.007030 |
| 7 1 3 1 | 14 3 1 2 | 85 30 | (-) 4232 | 0.003931 |
| 7 1 3 1 | 10 6 1 2 | 81 33 | (-) 4657 | 0.003786 |
| 1 1 5 1 | 14 2 1 2 | 100 29 | (-) 4104 | -0.003492 |
| 1 1 5 1 | 15 2 1 2 | 101 29 | (-) 4105 | -0.004095 |
| 1 1 5 1 | 13 3 1 2 | 99 30 | (+) 4246 | -0.005532 |
| 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | 0.007030 |
| 1 1 5 1 | 14 3 1 2 | 100 30 | (-) 4247 | 0.003931 |
| 1 1 5 1 | 10 6 1 2 | 96 33 | (-) 4672 | 0.003786 |
| 2 1 6 1 | 1 1 1 1 | 114 1 | (-) 114 | -0.004460 |
| 2 1 6 1 | 2 1 1 1 | 115 1 | (-) 115 | -0.003429 |
| 2 1 6 1 | 5 1 1 1 | 118 1 | (-) 118 | 0.004190 |
| 2 1 6 1 | 8 1 1 2 | 121 28 | (+) 3982 | 0.004068 |
| 2 1 6 1 | 10 1 1 2 | 123 28 | (+) 3984 | -0.004653 |
| 2 1 6 1 | 2 2 1 2 | 115 29 | (-) 4119 | 0.003379 |
| 3 1 7 1 | 1 1 1 1 | 129 1 | (-) 129 | -0.004460 |
| 3 1 7 1 | 2 1 1 1 | 130 1 | (-) 130 | -0.003429 |
| 3 1 7 1 | 5 1 1 1 | 133 1 | (-) 133 | 0.004190 |
| 3 1 7 1 | 15 1 1 2 | 143 28 | (-) 4004 | 0.006538 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 8037 | -0.003376 |
| 5 2 1 2 | 27 5 1 1 | 27 59 | (-) 8321 | 0.004151 |
| 5 2 1 2 | 24 8 1 1 | 24 62 | (-) 8747 | -0.003488 |
| 2 2 6 2 | 7 2 1 1 | 120 56 | (-) 7985 | -0.003614 |
| 5 3 1 3 | 14 3 1 1 | 14 72 | (-) 10167 | -0.003376 |
| 5 3 1 3 | 12 5 1 1 | 12 74 | (-) 10451 | 0.004151 |
| 5 3 1 3 | 9 8 1 1 | 9 77 | (-) 10877 | -0.003488 |
| 1 3 5 3 | 19 2 1 1 | 105 71 | (-) 10115 | -0.003614 |
| 1 5 5 5 | 4 2 1 1 | 90 86 | (-) 12245 | -0.003769 |
| 3 5 7 5 | 14 2 1 1 | 142 86 | (-) 12297 | -0.006187 |
| 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | -0.004030 |
| 6 6 2 6 | 7 1 1 1 | 63 113 | (+) 16079 | 0.003737 |
| 6 6 2 6 | 7 1 1 1 | 63 113 | (-) 16079 | 0.005163 |
| 6 6 2 6 | 6 2 1 1 | 62 114 | (+) 16221 | -0.003531 |
| 6 6 2 6 | 5 3 1 1 | 61 115 | (-) 16363 | -0.004089 |
| 1 6 5 6 | 23 7 1 1 | 109 119 | (-) 16983 | 0.003895 |
| 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | 0.007566 |
| 2 6 6 6 | 1 2 1 1 | 114 114 | (-) 16273 | -0.011245 |
| 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | -0.004030 |
| 5 7 1 7 | 20 1 2 1 | 48 128 | (+) 18209 | 0.003737 |
| 5 7 1 7 | 20 1 2 1 | 48 128 | (-) 18209 | 0.005163 |
| 5 7 1 7 | 19 2 2 1 | 47 129 | (+) 18351 | -0.003531 |
| 5 7 1 7 | 18 3 2 1 | 46 130 | (-) 18493 | -0.004089 |
| 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | 0.007566 |
| 1 7 5 7 | 13 2 1 1 | 99 129 | (-) 18403 | -0.011245 |
| 1 7 5 7 | 8 7 1 1 | 94 134 | (-) 19113 | 0.003895 |
| 2 2 5 1 | 15 1 1 2 | 81 16 | (-) 22127 | -0.008226 |
| 2 2 5 1 | 15 3 1 2 | 81 18 | (-) 22359 | 0.004244 |
| 1 2 6 1 | 1 1 1 2 | 82 16 | (-) 22128 | 0.003508 |
| 6 1 1 2 | 2 1 1 1 | 2 31 | (+) 23788 | 0.004357 |
| 6 1 1 2 | 2 1 1 1 | 2 31 | (-) 23788 | 0.003622 |
| 6 1 1 2 | 1 1 2 1 | 16 31 | (-) 23802 | -0.009918 |
| 6 1 1 2 | 3 1 2 1 | 18 31 | (-) 23804 | 0.003610 |
| 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | -0.004903 |
| 6 1 1 2 | 1 2 2 1 | 16 32 | (-) 23918 | 0.003623 |
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.009403 |
| 1 1 6 2 | 1 1 1 1 | 82 31 | (-) 23868 | 0.005654 |
| 2 6 5 5 | 15 2 1 1 | 81 67 | (+) 28043 | -0.005148 |
| 2 6 5 5 | 15 3 1 1 | 81 68 | (+) 28159 | 0.007020 |
| 2 6 5 5 | 15 3 1 1 | 81 68 | (-) 28159 | -0.003934 |
| 4 3 6 1 | 8 1 1 2 | 89 16 | (-) 35591 | -0.008226 |
| 4 3 6 1 | 8 3 1 2 | 89 18 | (-) 35823 | 0.004244 |
| 1 3 7 1 | 1 1 1 2 | 90 16 | (-) 35592 | 0.003508 |
| 7 1 1 3 | 2 1 1 1 | 2 39 | (+) 38172 | 0.004357 |
| 7 1 1 3 | 2 1 1 1 | 2 39 | (-) 38172 | 0.003622 |
| 7 1 1 3 | 1 1 2 1 | 16 39 | (-) 38186 | -0.009918 |
| 7 1 1 3 | 3 1 2 1 | 18 39 | (-) 38188 | 0.003610 |
| 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | -0.004903 |
| 7 1 1 3 | 1 2 2 1 | 16 40 | (-) 38302 | 0.003623 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.009403 |
| 1 1 7 3 | 1 1 1 1 | 90 39 | (-) 38260 | 0.005654 |
| 4 7 6 5 | 8 2 1 1 | 89 67 | (+) 41507 | -0.005148 |
| 4 7 6 5 | 8 3 1 1 | 89 68 | (+) 41623 | 0.007020 |
| 4 7 6 5 | 8 3 1 1 | 89 68 | (-) 41623 | -0.003934 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.199314
Printed all double excitations greater than 0.003310
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.9178 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.6342 %
Double Excitation Contribution (+/-): 0.1422 % / 98.2236 %
||T1||/||T2|| : 0.1289
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 | | 0.074349 |
| 3 7 | 1 1 | 129 | | 0.074349 |
| 5 1 | 1 2 | 29 | | -0.055050 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.669373 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.669370 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9540
Printed all single excitations greater than 0.025567
Printed all double excitations greater than 0.198359
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.0149 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1945 %
Double Excitation Contribution (+/-): 0.6261 % / 1.1794 %
||T1||/||T2|| : 7.3747
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 | | 0.681681 |
| 3 7 | 1 1 | 129 | | 0.681684 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 4031 | 0.045264 |
| 5 1 1 1 | 14 2 2 2 | 42 29 | (-) 4046 | 0.045264 |
| 6 1 1 2 | 1 1 2 1 | 16 31 | (+) 23802 | -0.034797 |
| 7 1 1 3 | 1 1 2 1 | 16 39 | (+) 38186 | -0.034797 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.198186
Printed all double excitations greater than 0.026874
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= 0.735534
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.349817 9.519010
2 0.548236 14.918257
3 0.735531 20.014821
Converged root to diff. 0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -198.623133653913243
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5190 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3154 %
Double Excitation Contribution (+/-): 0.1382 % / 0.5464 %
||T1||/||T2|| : 12.0441
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 | | 0.958398 |
| 5 1 | 2 2 | 30 | | -0.257381 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.003402 |
| 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | 0.008374 |
| 5 1 1 1 | 1 1 2 1 | 29 1 | (-) 29 | 0.010617 |
| 5 1 1 1 | 3 1 2 1 | 31 1 | (-) 31 | 0.008168 |
| 5 1 1 1 | 4 1 2 1 | 32 1 | (-) 32 | -0.008783 |
| 5 1 1 1 | 10 1 2 1 | 38 1 | (-) 38 | 0.005557 |
| 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | 0.007980 |
| 5 1 1 1 | 27 2 1 1 | 27 2 | (-) 170 | -0.003747 |
| 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 4005 | -0.003629 |
| 5 1 1 1 | 4 2 1 2 | 4 29 | (-) 4008 | -0.006403 |
| 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | 0.013052 |
| 5 1 1 1 | 7 2 1 2 | 7 29 | (-) 4011 | -0.005045 |
| 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 4032 | 0.004097 |
| 5 1 1 1 | 15 2 2 2 | 43 29 | (-) 4047 | 0.004097 |
| 5 1 1 1 | 3 3 1 2 | 3 30 | (-) 4150 | 0.003971 |
| 5 1 1 1 | 4 3 1 2 | 4 30 | (-) 4151 | -0.005233 |
| 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | -0.006525 |
| 5 1 1 1 | 28 3 1 2 | 28 30 | (-) 4175 | 0.003652 |
| 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | -0.006525 |
| 5 1 1 1 | 15 3 2 2 | 43 30 | (-) 4190 | 0.003652 |
| 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | -0.011416 |
| 5 1 1 1 | 27 4 2 2 | 55 31 | (-) 4345 | -0.009526 |
| 5 1 1 1 | 23 6 1 2 | 23 33 | (-) 4599 | -0.003504 |
| 5 1 1 1 | 10 6 2 2 | 38 33 | (-) 4614 | -0.003504 |
| 5 1 1 1 | 24 7 2 2 | 52 34 | (-) 4771 | -0.010474 |
| 5 1 1 1 | 25 7 2 2 | 53 34 | (-) 4772 | 0.003773 |
| 5 1 1 1 | 22 9 2 2 | 50 36 | (-) 5055 | 0.004234 |
| 5 1 1 1 | 20 11 2 2 | 48 38 | (-) 5339 | 0.004957 |
| 5 1 1 1 | 18 13 2 2 | 46 40 | (-) 5623 | 0.003966 |
| 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | 0.007980 |
| 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.014288 |
| 6 1 2 1 | 2 2 1 2 | 58 29 | (+) 4062 | 0.006850 |
| 6 1 2 1 | 5 2 1 2 | 61 29 | (+) 4065 | 0.003725 |
| 6 1 2 1 | 1 3 1 2 | 57 30 | (-) 4204 | 0.005716 |
| 7 1 3 1 | 14 1 1 1 | 85 1 | (-) 85 | -0.008476 |
| 7 1 3 1 | 15 1 1 1 | 86 1 | (-) 86 | 0.005627 |
| 7 1 3 1 | 14 2 1 2 | 85 29 | (-) 4089 | -0.003492 |
| 7 1 3 1 | 15 2 1 2 | 86 29 | (-) 4090 | -0.004095 |
| 7 1 3 1 | 13 3 1 2 | 84 30 | (+) 4231 | -0.005532 |
| 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | 0.007030 |
| 7 1 3 1 | 14 3 1 2 | 85 30 | (-) 4232 | 0.003931 |
| 7 1 3 1 | 10 6 1 2 | 81 33 | (-) 4657 | 0.003786 |
| 1 1 5 1 | 14 2 1 2 | 100 29 | (-) 4104 | -0.003492 |
| 1 1 5 1 | 15 2 1 2 | 101 29 | (-) 4105 | -0.004095 |
| 1 1 5 1 | 13 3 1 2 | 99 30 | (+) 4246 | -0.005532 |
| 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | 0.007030 |
| 1 1 5 1 | 14 3 1 2 | 100 30 | (-) 4247 | 0.003931 |
| 1 1 5 1 | 10 6 1 2 | 96 33 | (-) 4672 | 0.003786 |
| 2 1 6 1 | 1 1 1 1 | 114 1 | (-) 114 | -0.004460 |
| 2 1 6 1 | 2 1 1 1 | 115 1 | (-) 115 | -0.003429 |
| 2 1 6 1 | 5 1 1 1 | 118 1 | (-) 118 | 0.004190 |
| 2 1 6 1 | 8 1 1 2 | 121 28 | (+) 3982 | 0.004068 |
| 2 1 6 1 | 10 1 1 2 | 123 28 | (+) 3984 | -0.004653 |
| 2 1 6 1 | 2 2 1 2 | 115 29 | (-) 4119 | 0.003379 |
| 3 1 7 1 | 1 1 1 1 | 129 1 | (-) 129 | -0.004460 |
| 3 1 7 1 | 2 1 1 1 | 130 1 | (-) 130 | -0.003429 |
| 3 1 7 1 | 5 1 1 1 | 133 1 | (-) 133 | 0.004190 |
| 3 1 7 1 | 15 1 1 2 | 143 28 | (-) 4004 | 0.006538 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 8037 | -0.003376 |
| 5 2 1 2 | 27 5 1 1 | 27 59 | (-) 8321 | 0.004151 |
| 5 2 1 2 | 24 8 1 1 | 24 62 | (-) 8747 | -0.003488 |
| 2 2 6 2 | 7 2 1 1 | 120 56 | (-) 7985 | -0.003614 |
| 5 3 1 3 | 14 3 1 1 | 14 72 | (-) 10167 | -0.003376 |
| 5 3 1 3 | 12 5 1 1 | 12 74 | (-) 10451 | 0.004151 |
| 5 3 1 3 | 9 8 1 1 | 9 77 | (-) 10877 | -0.003488 |
| 1 3 5 3 | 19 2 1 1 | 105 71 | (-) 10115 | -0.003614 |
| 1 5 5 5 | 4 2 1 1 | 90 86 | (-) 12245 | -0.003769 |
| 3 5 7 5 | 14 2 1 1 | 142 86 | (-) 12297 | -0.006187 |
| 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | -0.004030 |
| 6 6 2 6 | 7 1 1 1 | 63 113 | (+) 16079 | 0.003737 |
| 6 6 2 6 | 7 1 1 1 | 63 113 | (-) 16079 | 0.005163 |
| 6 6 2 6 | 6 2 1 1 | 62 114 | (+) 16221 | -0.003531 |
| 6 6 2 6 | 5 3 1 1 | 61 115 | (-) 16363 | -0.004089 |
| 1 6 5 6 | 23 7 1 1 | 109 119 | (-) 16983 | 0.003895 |
| 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | 0.007566 |
| 2 6 6 6 | 1 2 1 1 | 114 114 | (-) 16273 | -0.011245 |
| 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | -0.004030 |
| 5 7 1 7 | 20 1 2 1 | 48 128 | (+) 18209 | 0.003737 |
| 5 7 1 7 | 20 1 2 1 | 48 128 | (-) 18209 | 0.005163 |
| 5 7 1 7 | 19 2 2 1 | 47 129 | (+) 18351 | -0.003531 |
| 5 7 1 7 | 18 3 2 1 | 46 130 | (-) 18493 | -0.004089 |
| 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | 0.007566 |
| 1 7 5 7 | 13 2 1 1 | 99 129 | (-) 18403 | -0.011245 |
| 1 7 5 7 | 8 7 1 1 | 94 134 | (-) 19113 | 0.003895 |
| 2 2 5 1 | 15 1 1 2 | 81 16 | (-) 22127 | -0.008226 |
| 2 2 5 1 | 15 3 1 2 | 81 18 | (-) 22359 | 0.004244 |
| 1 2 6 1 | 1 1 1 2 | 82 16 | (-) 22128 | 0.003508 |
| 6 1 1 2 | 2 1 1 1 | 2 31 | (+) 23788 | 0.004357 |
| 6 1 1 2 | 2 1 1 1 | 2 31 | (-) 23788 | 0.003622 |
| 6 1 1 2 | 1 1 2 1 | 16 31 | (-) 23802 | -0.009918 |
| 6 1 1 2 | 3 1 2 1 | 18 31 | (-) 23804 | 0.003610 |
| 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | -0.004903 |
| 6 1 1 2 | 1 2 2 1 | 16 32 | (-) 23918 | 0.003623 |
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.009402 |
| 1 1 6 2 | 1 1 1 1 | 82 31 | (-) 23868 | 0.005653 |
| 2 6 5 5 | 15 2 1 1 | 81 67 | (+) 28043 | -0.005148 |
| 2 6 5 5 | 15 3 1 1 | 81 68 | (+) 28159 | 0.007020 |
| 2 6 5 5 | 15 3 1 1 | 81 68 | (-) 28159 | -0.003934 |
| 4 3 6 1 | 8 1 1 2 | 89 16 | (-) 35591 | -0.008226 |
| 4 3 6 1 | 8 3 1 2 | 89 18 | (-) 35823 | 0.004244 |
| 1 3 7 1 | 1 1 1 2 | 90 16 | (-) 35592 | 0.003508 |
| 7 1 1 3 | 2 1 1 1 | 2 39 | (+) 38172 | 0.004357 |
| 7 1 1 3 | 2 1 1 1 | 2 39 | (-) 38172 | 0.003622 |
| 7 1 1 3 | 1 1 2 1 | 16 39 | (-) 38186 | -0.009918 |
| 7 1 1 3 | 3 1 2 1 | 18 39 | (-) 38188 | 0.003610 |
| 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | -0.004903 |
| 7 1 1 3 | 1 2 2 1 | 16 40 | (-) 38302 | 0.003623 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.009402 |
| 1 1 7 3 | 1 1 1 1 | 90 39 | (-) 38260 | 0.005653 |
| 4 7 6 5 | 8 2 1 1 | 89 67 | (+) 41507 | -0.005148 |
| 4 7 6 5 | 8 3 1 1 | 89 68 | (+) 41623 | 0.007020 |
| 4 7 6 5 | 8 3 1 1 | 89 68 | (-) 41623 | -0.003934 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.199314
Printed all double excitations greater than 0.003310
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.9183 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.6345 %
Double Excitation Contribution (+/-): 0.1422 % / 98.2233 %
||T1||/||T2|| : 0.1289
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 | | 0.074360 |
| 3 7 | 1 1 | 129 | | 0.074359 |
| 5 1 | 1 2 | 29 | | -0.055046 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.669372 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.669369 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9540
Printed all single excitations greater than 0.025569
Printed all double excitations greater than 0.198359
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.0148 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1945 %
Double Excitation Contribution (+/-): 0.6261 % / 1.1794 %
||T1||/||T2|| : 7.3747
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 | | 0.681681 |
| 3 7 | 1 1 | 129 | | 0.681684 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 4031 | 0.045264 |
| 5 1 1 1 | 14 2 2 2 | 42 29 | (-) 4046 | 0.045264 |
| 6 1 1 2 | 1 1 2 1 | 16 31 | (+) 23802 | -0.034797 |
| 7 1 1 3 | 1 1 2 1 | 16 39 | (+) 38186 | -0.034797 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.198186
Printed all double excitations greater than 0.026874
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= 0.548236
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.350121 9.527266
2 0.552524 15.034945
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= 0.552524
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.350116 9.527133
2 0.552430 15.032389
Converged root to diff. 0.000094 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -198.806234649400267
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5271 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3186 %
Double Excitation Contribution (+/-): 0.1377 % / 0.5436 %
||T1||/||T2|| : 12.0732
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 | | 0.958415 |
| 5 1 | 2 2 | 30 | | -0.257350 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.003400 |
| 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | 0.008351 |
| 5 1 1 1 | 1 1 2 1 | 29 1 | (-) 29 | 0.010583 |
| 5 1 1 1 | 3 1 2 1 | 31 1 | (-) 31 | 0.008159 |
| 5 1 1 1 | 4 1 2 1 | 32 1 | (-) 32 | -0.008771 |
| 5 1 1 1 | 10 1 2 1 | 38 1 | (-) 38 | 0.005554 |
| 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | 0.007963 |
| 5 1 1 1 | 27 2 1 1 | 27 2 | (-) 170 | -0.003738 |
| 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 4005 | -0.003612 |
| 5 1 1 1 | 4 2 1 2 | 4 29 | (-) 4008 | -0.006397 |
| 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | 0.013033 |
| 5 1 1 1 | 7 2 1 2 | 7 29 | (-) 4011 | -0.005036 |
| 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 4032 | 0.004095 |
| 5 1 1 1 | 15 2 2 2 | 43 29 | (-) 4047 | 0.004095 |
| 5 1 1 1 | 3 3 1 2 | 3 30 | (-) 4150 | 0.003969 |
| 5 1 1 1 | 4 3 1 2 | 4 30 | (-) 4151 | -0.005231 |
| 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | -0.006488 |
| 5 1 1 1 | 28 3 1 2 | 28 30 | (-) 4175 | 0.003650 |
| 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | -0.006488 |
| 5 1 1 1 | 15 3 2 2 | 43 30 | (-) 4190 | 0.003650 |
| 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | -0.011394 |
| 5 1 1 1 | 27 4 2 2 | 55 31 | (-) 4345 | -0.009505 |
| 5 1 1 1 | 23 6 1 2 | 23 33 | (-) 4599 | -0.003498 |
| 5 1 1 1 | 10 6 2 2 | 38 33 | (-) 4614 | -0.003498 |
| 5 1 1 1 | 24 7 2 2 | 52 34 | (-) 4771 | -0.010464 |
| 5 1 1 1 | 25 7 2 2 | 53 34 | (-) 4772 | 0.003771 |
| 5 1 1 1 | 22 9 2 2 | 50 36 | (-) 5055 | 0.004233 |
| 5 1 1 1 | 20 11 2 2 | 48 38 | (-) 5339 | 0.004955 |
| 5 1 1 1 | 18 13 2 2 | 46 40 | (-) 5623 | 0.003964 |
| 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | 0.007963 |
| 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.014224 |
| 6 1 2 1 | 2 2 1 2 | 58 29 | (+) 4062 | 0.006828 |
| 6 1 2 1 | 5 2 1 2 | 61 29 | (+) 4065 | 0.003721 |
| 6 1 2 1 | 1 3 1 2 | 57 30 | (-) 4204 | 0.005701 |
| 7 1 3 1 | 14 1 1 1 | 85 1 | (-) 85 | -0.008459 |
| 7 1 3 1 | 15 1 1 1 | 86 1 | (-) 86 | 0.005616 |
| 7 1 3 1 | 14 2 1 2 | 85 29 | (-) 4089 | -0.003472 |
| 7 1 3 1 | 15 2 1 2 | 86 29 | (-) 4090 | -0.004089 |
| 7 1 3 1 | 13 3 1 2 | 84 30 | (+) 4231 | -0.005498 |
| 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | 0.006988 |
| 7 1 3 1 | 14 3 1 2 | 85 30 | (-) 4232 | 0.003927 |
| 7 1 3 1 | 10 6 1 2 | 81 33 | (-) 4657 | 0.003779 |
| 1 1 5 1 | 14 2 1 2 | 100 29 | (-) 4104 | -0.003472 |
| 1 1 5 1 | 15 2 1 2 | 101 29 | (-) 4105 | -0.004089 |
| 1 1 5 1 | 13 3 1 2 | 99 30 | (+) 4246 | -0.005498 |
| 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | 0.006988 |
| 1 1 5 1 | 14 3 1 2 | 100 30 | (-) 4247 | 0.003927 |
| 1 1 5 1 | 10 6 1 2 | 96 33 | (-) 4672 | 0.003779 |
| 2 1 6 1 | 1 1 1 1 | 114 1 | (-) 114 | -0.004453 |
| 2 1 6 1 | 2 1 1 1 | 115 1 | (-) 115 | -0.003428 |
| 2 1 6 1 | 5 1 1 1 | 118 1 | (-) 118 | 0.004189 |
| 2 1 6 1 | 8 1 1 2 | 121 28 | (+) 3982 | 0.004071 |
| 2 1 6 1 | 10 1 1 2 | 123 28 | (+) 3984 | -0.004654 |
| 2 1 6 1 | 2 2 1 2 | 115 29 | (-) 4119 | 0.003371 |
| 3 1 7 1 | 1 1 1 1 | 129 1 | (-) 129 | -0.004453 |
| 3 1 7 1 | 2 1 1 1 | 130 1 | (-) 130 | -0.003428 |
| 3 1 7 1 | 5 1 1 1 | 133 1 | (-) 133 | 0.004189 |
| 3 1 7 1 | 15 1 1 2 | 143 28 | (-) 4004 | 0.006524 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 8037 | -0.003374 |
| 5 2 1 2 | 27 5 1 1 | 27 59 | (-) 8321 | 0.004154 |
| 5 2 1 2 | 24 8 1 1 | 24 62 | (-) 8747 | -0.003490 |
| 2 2 6 2 | 7 2 1 1 | 120 56 | (-) 7985 | -0.003619 |
| 5 3 1 3 | 14 3 1 1 | 14 72 | (-) 10167 | -0.003374 |
| 5 3 1 3 | 12 5 1 1 | 12 74 | (-) 10451 | 0.004154 |
| 5 3 1 3 | 9 8 1 1 | 9 77 | (-) 10877 | -0.003490 |
| 1 3 5 3 | 19 2 1 1 | 105 71 | (-) 10115 | -0.003619 |
| 1 5 5 5 | 4 2 1 1 | 90 86 | (-) 12245 | -0.003772 |
| 3 5 7 5 | 14 2 1 1 | 142 86 | (-) 12297 | -0.006182 |
| 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | -0.004014 |
| 6 6 2 6 | 7 1 1 1 | 63 113 | (+) 16079 | 0.003733 |
| 6 6 2 6 | 7 1 1 1 | 63 113 | (-) 16079 | 0.005168 |
| 6 6 2 6 | 6 2 1 1 | 62 114 | (+) 16221 | -0.003528 |
| 6 6 2 6 | 5 3 1 1 | 61 115 | (-) 16363 | -0.004089 |
| 1 6 5 6 | 23 7 1 1 | 109 119 | (-) 16983 | 0.003894 |
| 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | 0.007544 |
| 2 6 6 6 | 1 2 1 1 | 114 114 | (-) 16273 | -0.011218 |
| 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | -0.004014 |
| 5 7 1 7 | 20 1 2 1 | 48 128 | (+) 18209 | 0.003733 |
| 5 7 1 7 | 20 1 2 1 | 48 128 | (-) 18209 | 0.005168 |
| 5 7 1 7 | 19 2 2 1 | 47 129 | (+) 18351 | -0.003528 |
| 5 7 1 7 | 18 3 2 1 | 46 130 | (-) 18493 | -0.004089 |
| 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | 0.007544 |
| 1 7 5 7 | 13 2 1 1 | 99 129 | (-) 18403 | -0.011218 |
| 1 7 5 7 | 8 7 1 1 | 94 134 | (-) 19113 | 0.003894 |
| 2 2 5 1 | 15 1 1 2 | 81 16 | (-) 22127 | -0.008188 |
| 2 2 5 1 | 15 3 1 2 | 81 18 | (-) 22359 | 0.004242 |
| 1 2 6 1 | 1 1 1 2 | 82 16 | (-) 22128 | 0.003496 |
| 6 1 1 2 | 2 1 1 1 | 2 31 | (+) 23788 | 0.004345 |
| 6 1 1 2 | 2 1 1 1 | 2 31 | (-) 23788 | 0.003615 |
| 6 1 1 2 | 1 1 2 1 | 16 31 | (-) 23802 | -0.009870 |
| 6 1 1 2 | 3 1 2 1 | 18 31 | (-) 23804 | 0.003605 |
| 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | -0.004871 |
| 6 1 1 2 | 1 2 2 1 | 16 32 | (-) 23918 | 0.003613 |
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.009201 |
| 1 1 6 2 | 1 1 1 1 | 82 31 | (-) 23868 | 0.005581 |
| 2 6 5 5 | 15 2 1 1 | 81 67 | (+) 28043 | -0.005124 |
| 2 6 5 5 | 15 3 1 1 | 81 68 | (+) 28159 | 0.007005 |
| 2 6 5 5 | 15 3 1 1 | 81 68 | (-) 28159 | -0.003927 |
| 4 3 6 1 | 8 1 1 2 | 89 16 | (-) 35591 | -0.008188 |
| 4 3 6 1 | 8 3 1 2 | 89 18 | (-) 35823 | 0.004242 |
| 1 3 7 1 | 1 1 1 2 | 90 16 | (-) 35592 | 0.003496 |
| 7 1 1 3 | 2 1 1 1 | 2 39 | (+) 38172 | 0.004345 |
| 7 1 1 3 | 2 1 1 1 | 2 39 | (-) 38172 | 0.003615 |
| 7 1 1 3 | 1 1 2 1 | 16 39 | (-) 38186 | -0.009870 |
| 7 1 1 3 | 3 1 2 1 | 18 39 | (-) 38188 | 0.003605 |
| 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | -0.004871 |
| 7 1 1 3 | 1 2 2 1 | 16 40 | (-) 38302 | 0.003613 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.009201 |
| 1 1 7 3 | 1 1 1 1 | 90 39 | (-) 38260 | 0.005581 |
| 4 7 6 5 | 8 2 1 1 | 89 67 | (+) 41507 | -0.005124 |
| 4 7 6 5 | 8 3 1 1 | 89 68 | (+) 41623 | 0.007005 |
| 4 7 6 5 | 8 3 1 1 | 89 68 | (-) 41623 | -0.003927 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.199317
Printed all double excitations greater than 0.003302
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0324 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.7006 %
Double Excitation Contribution (+/-): 0.1418 % / 98.1576 %
||T1||/||T2|| : 0.1315
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 | | 0.076742 |
| 3 7 | 1 1 | 129 | | 0.076742 |
| 5 1 | 1 2 | 29 | | -0.054252 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.669010 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.669007 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9539
Printed all single excitations greater than 0.026082
Printed all double excitations greater than 0.198292
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.350116
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.350420 9.535411
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.350420
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.350420 9.535402
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 -199.008245216813776
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5354 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3218 %
Double Excitation Contribution (+/-): 0.1373 % / 0.5409 %
||T1||/||T2|| : 12.1013
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 | | 0.958428 |
| 5 1 | 2 2 | 30 | | -0.257319 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.003399 |
| 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | 0.008324 |
| 5 1 1 1 | 1 1 2 1 | 29 1 | (-) 29 | 0.010551 |
| 5 1 1 1 | 3 1 2 1 | 31 1 | (-) 31 | 0.008149 |
| 5 1 1 1 | 4 1 2 1 | 32 1 | (-) 32 | -0.008761 |
| 5 1 1 1 | 10 1 2 1 | 38 1 | (-) 38 | 0.005551 |
| 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | 0.007949 |
| 5 1 1 1 | 27 2 1 1 | 27 2 | (-) 170 | -0.003729 |
| 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 4005 | -0.003599 |
| 5 1 1 1 | 4 2 1 2 | 4 29 | (-) 4008 | -0.006391 |
| 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | 0.013013 |
| 5 1 1 1 | 7 2 1 2 | 7 29 | (-) 4011 | -0.005027 |
| 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 4032 | 0.004090 |
| 5 1 1 1 | 15 2 2 2 | 43 29 | (-) 4047 | 0.004090 |
| 5 1 1 1 | 3 3 1 2 | 3 30 | (-) 4150 | 0.003965 |
| 5 1 1 1 | 4 3 1 2 | 4 30 | (-) 4151 | -0.005227 |
| 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | -0.006453 |
| 5 1 1 1 | 28 3 1 2 | 28 30 | (-) 4175 | 0.003647 |
| 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | -0.006453 |
| 5 1 1 1 | 15 3 2 2 | 43 30 | (-) 4190 | 0.003647 |
| 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | -0.011365 |
| 5 1 1 1 | 27 4 2 2 | 55 31 | (-) 4345 | -0.009483 |
| 5 1 1 1 | 23 6 1 2 | 23 33 | (-) 4599 | -0.003493 |
| 5 1 1 1 | 10 6 2 2 | 38 33 | (-) 4614 | -0.003493 |
| 5 1 1 1 | 24 7 2 2 | 52 34 | (-) 4771 | -0.010454 |
| 5 1 1 1 | 25 7 2 2 | 53 34 | (-) 4772 | 0.003768 |
| 5 1 1 1 | 22 9 2 2 | 50 36 | (-) 5055 | 0.004233 |
| 5 1 1 1 | 20 11 2 2 | 48 38 | (-) 5339 | 0.004952 |
| 5 1 1 1 | 18 13 2 2 | 46 40 | (-) 5623 | 0.003962 |
| 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | 0.007949 |
| 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.014150 |
| 6 1 2 1 | 2 2 1 2 | 58 29 | (+) 4062 | 0.006806 |
| 6 1 2 1 | 5 2 1 2 | 61 29 | (+) 4065 | 0.003719 |
| 6 1 2 1 | 1 3 1 2 | 57 30 | (-) 4204 | 0.005686 |
| 7 1 3 1 | 14 1 1 1 | 85 1 | (-) 85 | -0.008440 |
| 7 1 3 1 | 15 1 1 1 | 86 1 | (-) 86 | 0.005610 |
| 7 1 3 1 | 14 2 1 2 | 85 29 | (-) 4089 | -0.003451 |
| 7 1 3 1 | 15 2 1 2 | 86 29 | (-) 4090 | -0.004085 |
| 7 1 3 1 | 13 3 1 2 | 84 30 | (+) 4231 | -0.005465 |
| 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | 0.006952 |
| 7 1 3 1 | 14 3 1 2 | 85 30 | (-) 4232 | 0.003922 |
| 7 1 3 1 | 10 6 1 2 | 81 33 | (-) 4657 | 0.003773 |
| 1 1 5 1 | 14 2 1 2 | 100 29 | (-) 4104 | -0.003451 |
| 1 1 5 1 | 15 2 1 2 | 101 29 | (-) 4105 | -0.004085 |
| 1 1 5 1 | 13 3 1 2 | 99 30 | (+) 4246 | -0.005465 |
| 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | 0.006952 |
| 1 1 5 1 | 14 3 1 2 | 100 30 | (-) 4247 | 0.003922 |
| 1 1 5 1 | 10 6 1 2 | 96 33 | (-) 4672 | 0.003773 |
| 2 1 6 1 | 1 1 1 1 | 114 1 | (-) 114 | -0.004448 |
| 2 1 6 1 | 2 1 1 1 | 115 1 | (-) 115 | -0.003427 |
| 2 1 6 1 | 5 1 1 1 | 118 1 | (-) 118 | 0.004189 |
| 2 1 6 1 | 8 1 1 2 | 121 28 | (+) 3982 | 0.004071 |
| 2 1 6 1 | 10 1 1 2 | 123 28 | (+) 3984 | -0.004653 |
| 2 1 6 1 | 2 2 1 2 | 115 29 | (-) 4119 | 0.003364 |
| 3 1 7 1 | 1 1 1 1 | 129 1 | (-) 129 | -0.004448 |
| 3 1 7 1 | 2 1 1 1 | 130 1 | (-) 130 | -0.003427 |
| 3 1 7 1 | 5 1 1 1 | 133 1 | (-) 133 | 0.004189 |
| 3 1 7 1 | 15 1 1 2 | 143 28 | (-) 4004 | 0.006508 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 8037 | -0.003373 |
| 5 2 1 2 | 27 5 1 1 | 27 59 | (-) 8321 | 0.004155 |
| 5 2 1 2 | 24 8 1 1 | 24 62 | (-) 8747 | -0.003490 |
| 2 2 6 2 | 7 2 1 1 | 120 56 | (-) 7985 | -0.003623 |
| 5 3 1 3 | 14 3 1 1 | 14 72 | (-) 10167 | -0.003373 |
| 5 3 1 3 | 12 5 1 1 | 12 74 | (-) 10451 | 0.004155 |
| 5 3 1 3 | 9 8 1 1 | 9 77 | (-) 10877 | -0.003490 |
| 1 3 5 3 | 19 2 1 1 | 105 71 | (-) 10115 | -0.003623 |
| 1 5 5 5 | 4 2 1 1 | 90 86 | (-) 12245 | -0.003774 |
| 3 5 7 5 | 14 2 1 1 | 142 86 | (-) 12297 | -0.006183 |
| 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | -0.004003 |
| 6 6 2 6 | 7 1 1 1 | 63 113 | (+) 16079 | 0.003729 |
| 6 6 2 6 | 7 1 1 1 | 63 113 | (-) 16079 | 0.005171 |
| 6 6 2 6 | 6 2 1 1 | 62 114 | (+) 16221 | -0.003526 |
| 6 6 2 6 | 5 3 1 1 | 61 115 | (-) 16363 | -0.004089 |
| 1 6 5 6 | 23 7 1 1 | 109 119 | (-) 16983 | 0.003893 |
| 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | 0.007521 |
| 2 6 6 6 | 1 2 1 1 | 114 114 | (-) 16273 | -0.011194 |
| 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | -0.004003 |
| 5 7 1 7 | 20 1 2 1 | 48 128 | (+) 18209 | 0.003729 |
| 5 7 1 7 | 20 1 2 1 | 48 128 | (-) 18209 | 0.005171 |
| 5 7 1 7 | 19 2 2 1 | 47 129 | (+) 18351 | -0.003526 |
| 5 7 1 7 | 18 3 2 1 | 46 130 | (-) 18493 | -0.004089 |
| 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | 0.007521 |
| 1 7 5 7 | 13 2 1 1 | 99 129 | (-) 18403 | -0.011194 |
| 1 7 5 7 | 8 7 1 1 | 94 134 | (-) 19113 | 0.003893 |
| 2 2 5 1 | 15 1 1 2 | 81 16 | (-) 22127 | -0.008130 |
| 2 2 5 1 | 15 3 1 2 | 81 18 | (-) 22359 | 0.004236 |
| 1 2 6 1 | 1 1 1 2 | 82 16 | (-) 22128 | 0.003476 |
| 6 1 1 2 | 2 1 1 1 | 2 31 | (+) 23788 | 0.004334 |
| 6 1 1 2 | 2 1 1 1 | 2 31 | (-) 23788 | 0.003611 |
| 6 1 1 2 | 1 1 2 1 | 16 31 | (-) 23802 | -0.009805 |
| 6 1 1 2 | 3 1 2 1 | 18 31 | (-) 23804 | 0.003597 |
| 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | -0.004840 |
| 6 1 1 2 | 1 2 2 1 | 16 32 | (-) 23918 | 0.003594 |
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.009088 |
| 1 1 6 2 | 1 1 1 1 | 82 31 | (-) 23868 | 0.005517 |
| 2 6 5 5 | 15 2 1 1 | 81 67 | (+) 28043 | -0.005101 |
| 2 6 5 5 | 15 3 1 1 | 81 68 | (+) 28159 | 0.006989 |
| 2 6 5 5 | 15 3 1 1 | 81 68 | (-) 28159 | -0.003921 |
| 4 3 6 1 | 8 1 1 2 | 89 16 | (-) 35591 | -0.008130 |
| 4 3 6 1 | 8 3 1 2 | 89 18 | (-) 35823 | 0.004236 |
| 1 3 7 1 | 1 1 1 2 | 90 16 | (-) 35592 | 0.003476 |
| 7 1 1 3 | 2 1 1 1 | 2 39 | (+) 38172 | 0.004334 |
| 7 1 1 3 | 2 1 1 1 | 2 39 | (-) 38172 | 0.003611 |
| 7 1 1 3 | 1 1 2 1 | 16 39 | (-) 38186 | -0.009805 |
| 7 1 1 3 | 3 1 2 1 | 18 39 | (-) 38188 | 0.003597 |
| 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | -0.004840 |
| 7 1 1 3 | 1 2 2 1 | 16 40 | (-) 38302 | 0.003594 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.009088 |
| 1 1 7 3 | 1 1 1 1 | 90 39 | (-) 38260 | 0.005517 |
| 4 7 6 5 | 8 2 1 1 | 89 67 | (+) 41507 | -0.005101 |
| 4 7 6 5 | 8 3 1 1 | 89 68 | (+) 41623 | 0.006989 |
| 4 7 6 5 | 8 3 1 1 | 89 68 | (-) 41623 | -0.003921 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.199321
Printed all double excitations greater than 0.003294
*******************************************************************************
--------------------------
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= 0.850801
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3674730475 9.9994502831
2 0.6667515479 18.1432325431
3 0.7932855038 21.5863966314
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.991191757508176
@@ 6 2 -198.691913257111935
@@ 6 3 -198.565379301259867
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9995 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.5194 %
Double Excitation Contribution : 15.4806 %
||T1||/||T2|| : 2.3366
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 | | 0.894661 |
| 5 2 | 2 1 | 32 | | -0.202171 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.319439 |
| 5 2 1 1 | 13 9 2 2 | 41 24 | 3330 | -0.084439 |
| 5 2 1 1 | 13 10 1 2 | 13 25 | 3445 | -0.100754 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.183869
Printed all double excitations greater than 0.078691
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.1432 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5098 %
Double Excitation Contribution : 6.4902 %
||T1||/||T2|| : 3.7958
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 | | 0.953571 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 20 9 1 2 | 106 24 | 3395 | -0.059465 |
| 3 2 7 1 | 5 8 1 2 | 133 23 | 3279 | 0.126874 |
| 2 5 6 6 | 13 12 1 1 | 126 92 | 13139 | 0.056280 |
| 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.062980 |
| 2 5 5 5 | 7 16 1 1 | 73 100 | 28145 | 0.059044 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.193401
Printed all double excitations greater than 0.050952
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.5864 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.5674 %
Double Excitation Contribution : 86.4326 %
||T1||/||T2|| : 0.3962
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 | | 0.216859 |
| 5 2 | 1 1 | 31 | | 0.272351 |
| 5 2 | 2 1 | 32 | | -0.095539 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | -0.852461 |
| 5 2 1 1 | 13 9 2 2 | 41 24 | 3330 | 0.197458 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9466
Printed all single excitations greater than 0.073668
Printed all double excitations greater than 0.185938
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= 0.793286
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.367677 10.004996
2 0.666678 18.141237
3 0.794903 21.630399
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= 0.794903
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.367672 10.004855
2 0.666682 18.141352
3 0.794858 21.629191
Converged root to diff. 0.000044 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -198.563806631192421
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0049 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.6064 %
Double Excitation Contribution : 15.3936 %
||T1||/||T2|| : 2.3444
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 | | 0.895146 |
| 5 2 | 2 1 | 32 | | -0.202174 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.318306 |
| 5 2 1 1 | 13 9 2 2 | 41 24 | 3330 | -0.084215 |
| 5 2 1 1 | 13 10 1 2 | 13 25 | 3445 | -0.100553 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.183963
Printed all double excitations greater than 0.078469
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.1414 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5457 %
Double Excitation Contribution : 6.4543 %
||T1||/||T2|| : 3.8070
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 | | 0.953753 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 20 9 1 2 | 106 24 | 3395 | -0.059356 |
| 3 2 7 1 | 5 8 1 2 | 133 23 | 3279 | 0.126436 |
| 2 5 6 6 | 13 12 1 1 | 126 92 | 13139 | 0.056043 |
| 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.062738 |
| 2 5 5 5 | 7 16 1 1 | 73 100 | 28145 | 0.058764 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.193438
Printed all double excitations greater than 0.050811
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.6292 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.8097 %
Double Excitation Contribution : 86.1903 %
||T1||/||T2|| : 0.4003
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 | | 0.222885 |
| 5 2 | 1 1 | 31 | | 0.271266 |
| 5 2 | 2 1 | 32 | | -0.097077 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | -0.851136 |
| 5 2 1 1 | 13 9 2 2 | 41 24 | 3330 | 0.197609 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9467
Printed all single excitations greater than 0.074323
Printed all double excitations greater than 0.185677
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= 0.666682
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.368111 10.016815
2 0.666544 18.137581
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= 0.666544
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.368112 10.016826
2 0.666544 18.137572
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 -198.692121273704089
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0168 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.7940 %
Double Excitation Contribution : 15.2060 %
||T1||/||T2|| : 2.3614
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 | | 0.896190 |
| 5 2 | 2 1 | 32 | | -0.202173 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.315848 |
| 5 2 1 1 | 13 9 2 2 | 41 24 | 3330 | -0.083713 |
| 5 2 1 1 | 13 10 1 2 | 13 25 | 3445 | -0.100127 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.184167
Printed all double excitations greater than 0.077990
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.1376 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6215 %
Double Excitation Contribution : 6.3785 %
||T1||/||T2|| : 3.8311
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 | | 0.954106 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 20 9 1 2 | 106 24 | 3395 | -0.059104 |
| 3 2 7 1 | 5 8 1 2 | 133 23 | 3279 | 0.125487 |
| 2 5 6 6 | 13 12 1 1 | 126 92 | 13139 | 0.055564 |
| 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.062254 |
| 2 5 5 5 | 7 16 1 1 | 73 100 | 28145 | 0.058194 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.193516
Printed all double excitations greater than 0.050512
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.368112
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.369063 10.042710
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.369063
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.369060 10.042637
Converged root to diff. 0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -198.989604661190270
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0426 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.1799 %
Double Excitation Contribution : 14.8201 %
||T1||/||T2|| : 2.3974
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 | | 0.898333 |
| 5 2 | 2 1 | 32 | | -0.202177 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.310749 |
| 5 2 1 1 | 13 9 2 2 | 41 24 | 3330 | -0.082650 |
| 5 2 1 1 | 13 10 1 2 | 13 25 | 3445 | -0.099204 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.184586
Printed all double excitations greater than 0.076994
*******************************************************************************
--------------------------
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= 0.839020
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3413790113 9.2893954374
2 0.6525768400 17.7575191198
3 0.7202327176 19.5985291994
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.017285793747590
@@ 6 2 -198.706087965035010
@@ 6 3 -198.638432087426906
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2894 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0242 %
Double Excitation Contribution (+/-): 0.2097 % / 2.7661 %
||T1||/||T2|| : 5.7100
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 | | 0.954804 |
| 5 2 | 2 1 | 32 | | -0.228042 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.127795 |
| 5 2 1 1 | 13 10 1 2 | 13 25 | (-) 3445 | -0.046747 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.197002
Printed all double excitations greater than 0.034501
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.7575 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8077 %
Double Excitation Contribution (+/-): 0.6205 % / 1.5717 %
||T1||/||T2|| : 6.6795
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 | | 0.970696 |
+-----------------------------------------------------------------------------+
| 3 2 7 1 | 5 8 1 2 | 133 23 | (-) 3279 | 0.063502 |
| 4 1 7 1 | 4 10 1 2 | 112 37 | (+) 20876 | -0.050813 |
| 2 5 5 5 | 7 16 1 1 | 73 100 | (-) 28145 | -0.031741 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.197796
Printed all double excitations greater than 0.029613
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.5985 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.8553 %
Double Excitation Contribution (+/-): 3.5493 % / 75.5955 %
||T1||/||T2|| : 0.5133
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 | | 0.234232 |
| 1 6 | 6 1 | 87 | | -0.095455 |
| 5 2 | 1 1 | 31 | | 0.357003 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | -0.801997 |
| 5 2 1 1 | 13 9 2 2 | 41 24 | (-) 3330 | 0.190503 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9332
Printed all single excitations greater than 0.091335
Printed all double excitations greater than 0.177927
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= 0.720233
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.341671 9.297346
2 0.652424 17.753351
3 0.723873 19.697593
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= 0.723873
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.341669 9.297274
2 0.652441 17.753835
3 0.723768 19.694718
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= 0.723768
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.341669 9.297274
2 0.652441 17.753821
3 0.723771 19.694798
Converged root to diff. -0.000003 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -198.634894291856114
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2973 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0616 %
Double Excitation Contribution (+/-): 0.2090 % / 2.7294 %
||T1||/||T2|| : 5.7473
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 | | 0.955049 |
| 5 2 | 2 1 | 32 | | -0.227818 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.126653 |
| 5 2 1 1 | 13 10 1 2 | 13 25 | (-) 3445 | -0.046519 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.197040
Printed all double excitations greater than 0.034284
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.7538 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8399 %
Double Excitation Contribution (+/-): 0.6125 % / 1.5476 %
||T1||/||T2|| : 6.7300
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 | | 0.970883 |
+-----------------------------------------------------------------------------+
| 3 2 7 1 | 5 8 1 2 | 133 23 | (-) 3279 | 0.063085 |
| 4 1 7 1 | 4 10 1 2 | 112 37 | (+) 20876 | -0.050415 |
| 2 5 5 5 | 7 16 1 1 | 73 100 | (-) 28145 | -0.031454 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.197828
Printed all double excitations greater than 0.029395
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.6948 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 21.0720 %
Double Excitation Contribution (+/-): 3.5259 % / 75.4021 %
||T1||/||T2|| : 0.5167
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 | | 0.242682 |
| 1 6 | 6 1 | 87 | | -0.095900 |
| 5 2 | 1 1 | 31 | | 0.354872 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | -0.800603 |
| 5 2 1 1 | 13 9 2 2 | 41 24 | (-) 3330 | 0.190794 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9335
Printed all single excitations greater than 0.091809
Printed all double excitations greater than 0.177683
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= 0.652441
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.341834 9.301766
2 0.652346 17.751227
Converged root to diff. 0.000095 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -198.706319203801570
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3018 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0828 %
Double Excitation Contribution (+/-): 0.2087 % / 2.7085 %
||T1||/||T2|| : 5.7688
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 | | 0.955186 |
| 5 2 | 2 1 | 32 | | -0.227699 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.125989 |
| 5 2 1 1 | 13 10 1 2 | 13 25 | (-) 3445 | -0.046402 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.197061
Printed all double excitations greater than 0.034160
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.7512 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8567 %
Double Excitation Contribution (+/-): 0.6084 % / 1.5350 %
||T1||/||T2|| : 6.7570
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 | | 0.970964 |
+-----------------------------------------------------------------------------+
| 3 2 7 1 | 5 8 1 2 | 133 23 | (-) 3279 | 0.062868 |
| 4 1 7 1 | 4 10 1 2 | 112 37 | (+) 20876 | -0.050213 |
| 2 5 5 5 | 7 16 1 1 | 73 100 | (-) 28145 | -0.031302 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.197845
Printed all double excitations greater than 0.029280
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.341834
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.342533 9.320802
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.342533
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.342533 9.320809
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -199.016131369197723
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3208 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1656 %
Double Excitation Contribution (+/-): 0.2074 % / 2.6270 %
||T1||/||T2|| : 5.8550
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 | | 0.955727 |
| 5 2 | 2 1 | 32 | | -0.227206 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.123406 |
| 5 2 1 1 | 13 10 1 2 | 13 25 | (-) 3445 | -0.045888 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.197145
Printed all double excitations greater than 0.033671
*******************************************************************************
--------------------------
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= 0.850801
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3674730475 9.9994502831
2 0.6667515479 18.1432325431
3 0.7932855038 21.5863966314
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.991191757508176
@@ 7 2 -198.691913257111906
@@ 7 3 -198.565379301259867
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9995 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.5194 %
Double Excitation Contribution : 15.4806 %
||T1||/||T2|| : 2.3366
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 | | 0.894661 |
| 5 3 | 2 1 | 40 | | -0.202171 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.319439 |
| 5 3 1 1 | 21 9 2 2 | 49 24 | 3338 | -0.084439 |
| 5 3 1 1 | 21 10 1 2 | 21 25 | 3453 | -0.100754 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.183869
Printed all double excitations greater than 0.078691
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.1432 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5098 %
Double Excitation Contribution : 6.4902 %
||T1||/||T2|| : 3.7958
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 | | 0.953571 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 1 9 1 2 | 114 24 | 3403 | -0.059465 |
| 3 3 7 1 | 13 8 1 2 | 141 23 | 3287 | 0.126874 |
| 5 5 1 7 | 15 17 1 1 | 15 105 | 14887 | 0.056280 |
| 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.062980 |
| 5 5 3 5 | 26 26 1 1 | 64 110 | 39040 | 0.059044 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.193401
Printed all double excitations greater than 0.050952
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.5864 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.5674 %
Double Excitation Contribution : 86.4326 %
||T1||/||T2|| : 0.3962
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 | | 0.216859 |
| 5 3 | 1 1 | 39 | | 0.272351 |
| 5 3 | 2 1 | 40 | | -0.095539 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | -0.852461 |
| 5 3 1 1 | 21 9 2 2 | 49 24 | 3338 | 0.197458 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9466
Printed all single excitations greater than 0.073668
Printed all double excitations greater than 0.185938
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= 0.793286
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.367677 10.004996
2 0.666678 18.141237
3 0.794903 21.630399
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= 0.794903
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.367672 10.004855
2 0.666682 18.141352
3 0.794858 21.629191
Converged root to diff. 0.000044 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -198.563806631192392
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0049 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.6064 %
Double Excitation Contribution : 15.3936 %
||T1||/||T2|| : 2.3444
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 | | 0.895146 |
| 5 3 | 2 1 | 40 | | -0.202174 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.318306 |
| 5 3 1 1 | 21 9 2 2 | 49 24 | 3338 | -0.084215 |
| 5 3 1 1 | 21 10 1 2 | 21 25 | 3453 | -0.100553 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.183963
Printed all double excitations greater than 0.078469
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.1414 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5457 %
Double Excitation Contribution : 6.4543 %
||T1||/||T2|| : 3.8070
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 | | 0.953753 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 1 9 1 2 | 114 24 | 3403 | -0.059356 |
| 3 3 7 1 | 13 8 1 2 | 141 23 | 3287 | 0.126436 |
| 5 5 1 7 | 15 17 1 1 | 15 105 | 14887 | 0.056043 |
| 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.062738 |
| 5 5 3 5 | 26 26 1 1 | 64 110 | 39040 | 0.058764 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.193438
Printed all double excitations greater than 0.050811
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.6292 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.8097 %
Double Excitation Contribution : 86.1903 %
||T1||/||T2|| : 0.4003
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 | | 0.222885 |
| 5 3 | 1 1 | 39 | | 0.271266 |
| 5 3 | 2 1 | 40 | | -0.097077 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | -0.851136 |
| 5 3 1 1 | 21 9 2 2 | 49 24 | 3338 | 0.197609 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9467
Printed all single excitations greater than 0.074323
Printed all double excitations greater than 0.185677
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= 0.666682
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.368111 10.016815
2 0.666544 18.137581
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= 0.666544
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.368112 10.016826
2 0.666544 18.137572
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 -198.692121273704061
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0168 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.7940 %
Double Excitation Contribution : 15.2060 %
||T1||/||T2|| : 2.3614
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 | | 0.896190 |
| 5 3 | 2 1 | 40 | | -0.202173 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.315848 |
| 5 3 1 1 | 21 9 2 2 | 49 24 | 3338 | -0.083713 |
| 5 3 1 1 | 21 10 1 2 | 21 25 | 3453 | -0.100127 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.184167
Printed all double excitations greater than 0.077990
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.1376 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6215 %
Double Excitation Contribution : 6.3785 %
||T1||/||T2|| : 3.8311
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 | | 0.954106 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 1 9 1 2 | 114 24 | 3403 | -0.059104 |
| 3 3 7 1 | 13 8 1 2 | 141 23 | 3287 | 0.125487 |
| 5 5 1 7 | 15 17 1 1 | 15 105 | 14887 | 0.055564 |
| 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.062254 |
| 5 5 3 5 | 26 26 1 1 | 64 110 | 39040 | 0.058194 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.193516
Printed all double excitations greater than 0.050512
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.368112
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.369063 10.042710
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.369063
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.369060 10.042637
Converged root to diff. 0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -198.989604661190270
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0426 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.1799 %
Double Excitation Contribution : 14.8201 %
||T1||/||T2|| : 2.3974
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 | | 0.898333 |
| 5 3 | 2 1 | 40 | | -0.202177 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.310749 |
| 5 3 1 1 | 21 9 2 2 | 49 24 | 3338 | -0.082650 |
| 5 3 1 1 | 21 10 1 2 | 21 25 | 3453 | -0.099204 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.184586
Printed all double excitations greater than 0.076994
*******************************************************************************
--------------------------
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= 0.839020
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3413790113 9.2893954374
2 0.6525768400 17.7575191198
3 0.7202327176 19.5985291994
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.017285793747561
@@ 7 2 -198.706087965034982
@@ 7 3 -198.638432087426878
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2894 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0242 %
Double Excitation Contribution (+/-): 0.2097 % / 2.7661 %
||T1||/||T2|| : 5.7100
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 | | 0.954804 |
| 5 3 | 2 1 | 40 | | -0.228042 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.127795 |
| 5 3 1 1 | 21 10 1 2 | 21 25 | (-) 3453 | -0.046747 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.197002
Printed all double excitations greater than 0.034501
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.7575 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8077 %
Double Excitation Contribution (+/-): 0.6205 % / 1.5717 %
||T1||/||T2|| : 6.6795
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 | | 0.970696 |
+-----------------------------------------------------------------------------+
| 3 3 7 1 | 13 8 1 2 | 141 23 | (-) 3287 | 0.063502 |
| 4 1 6 1 | 7 20 1 2 | 88 47 | (+) 31756 | -0.050813 |
| 5 5 3 5 | 26 26 1 1 | 64 110 | (-) 39040 | -0.031741 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.197796
Printed all double excitations greater than 0.029613
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.5985 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.8553 %
Double Excitation Contribution (+/-): 3.5493 % / 75.5955 %
||T1||/||T2|| : 0.5133
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 | | 0.234232 |
| 1 7 | 6 1 | 95 | | -0.095455 |
| 5 3 | 1 1 | 39 | | 0.357003 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | -0.801997 |
| 5 3 1 1 | 21 9 2 2 | 49 24 | (-) 3338 | 0.190503 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9332
Printed all single excitations greater than 0.091335
Printed all double excitations greater than 0.177927
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= 0.720233
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.341671 9.297346
2 0.652424 17.753351
3 0.723873 19.697593
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= 0.723873
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.341669 9.297274
2 0.652441 17.753835
3 0.723768 19.694718
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= 0.723768
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.341669 9.297274
2 0.652441 17.753821
3 0.723771 19.694798
Converged root to diff. -0.000003 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -198.634894291856114
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2973 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0616 %
Double Excitation Contribution (+/-): 0.2090 % / 2.7294 %
||T1||/||T2|| : 5.7473
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 | | 0.955049 |
| 5 3 | 2 1 | 40 | | -0.227818 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.126653 |
| 5 3 1 1 | 21 10 1 2 | 21 25 | (-) 3453 | -0.046519 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.197040
Printed all double excitations greater than 0.034284
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.7538 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8399 %
Double Excitation Contribution (+/-): 0.6125 % / 1.5476 %
||T1||/||T2|| : 6.7300
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 | | 0.970883 |
+-----------------------------------------------------------------------------+
| 3 3 7 1 | 13 8 1 2 | 141 23 | (-) 3287 | 0.063085 |
| 4 1 6 1 | 7 20 1 2 | 88 47 | (+) 31756 | -0.050415 |
| 5 5 3 5 | 26 26 1 1 | 64 110 | (-) 39040 | -0.031454 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.197828
Printed all double excitations greater than 0.029395
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.6948 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 21.0720 %
Double Excitation Contribution (+/-): 3.5259 % / 75.4021 %
||T1||/||T2|| : 0.5167
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 | | 0.242682 |
| 1 7 | 6 1 | 95 | | -0.095900 |
| 5 3 | 1 1 | 39 | | 0.354872 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | -0.800603 |
| 5 3 1 1 | 21 9 2 2 | 49 24 | (-) 3338 | 0.190794 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9335
Printed all single excitations greater than 0.091809
Printed all double excitations greater than 0.177683
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= 0.652441
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.341834 9.301766
2 0.652346 17.751227
Converged root to diff. 0.000095 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -198.706319203801542
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3018 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0828 %
Double Excitation Contribution (+/-): 0.2087 % / 2.7085 %
||T1||/||T2|| : 5.7688
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 | | 0.955186 |
| 5 3 | 2 1 | 40 | | -0.227699 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.125989 |
| 5 3 1 1 | 21 10 1 2 | 21 25 | (-) 3453 | -0.046402 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.197061
Printed all double excitations greater than 0.034160
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.7512 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8567 %
Double Excitation Contribution (+/-): 0.6084 % / 1.5350 %
||T1||/||T2|| : 6.7570
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 | | 0.970964 |
+-----------------------------------------------------------------------------+
| 3 3 7 1 | 13 8 1 2 | 141 23 | (-) 3287 | 0.062868 |
| 4 1 6 1 | 7 20 1 2 | 88 47 | (+) 31756 | -0.050213 |
| 5 5 3 5 | 26 26 1 1 | 64 110 | (-) 39040 | -0.031302 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.197845
Printed all double excitations greater than 0.029280
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.341834
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.342533 9.320802
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.342533
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.342533 9.320809
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -199.016131369197723
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3208 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1656 %
Double Excitation Contribution (+/-): 0.2074 % / 2.6270 %
||T1||/||T2|| : 5.8550
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 | | 0.955727 |
| 5 3 | 2 1 | 40 | | -0.227206 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.123406 |
| 5 3 1 1 | 21 10 1 2 | 21 25 | (-) 3453 | -0.045888 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.197145
Printed all double excitations greater than 0.033671
*******************************************************************************
--------------------------
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= 0.775950
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5406276938 14.7112278897
2 0.7720336612 21.0081045769
3 0.7753724007 21.0989563009
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.818037111266932
@@ 8 2 -198.586631143872921
@@ 8 3 -198.583292404349066
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7112 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2459 %
Double Excitation Contribution : 99.7541 %
||T1||/||T2|| : 0.0497
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 | | 0.031724 |
| 3 6 | 1 1 | 55 | | -0.031724 |
| 6 3 | 1 1 | 32 | | 0.011266 |
| 7 2 | 1 1 | 17 | | -0.011266 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | -0.674585 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | 0.674585 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9552
Printed all single excitations greater than 0.009919
Printed all double excitations greater than 0.199754
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.0081 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3135 %
Double Excitation Contribution : 6.6865 %
||T1||/||T2|| : 3.7357
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 | | 0.678632 |
| 3 6 | 1 1 | 55 | | 0.678632 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | 0.090971 |
| 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | 0.090971 |
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | -0.052812 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | -0.052812 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.193198
Printed all double excitations greater than 0.051717
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.0990 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0715 %
Double Excitation Contribution : 5.9285 %
||T1||/||T2|| : 3.9834
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 | | -0.681129 |
| 3 6 | 1 1 | 55 | | 0.681129 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | 0.091660 |
| 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | -0.091660 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.193981
Printed all double excitations greater than 0.048697
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= 0.775372
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.540642 14.711611
2 0.772033 21.008076
3 0.775371 21.098921
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -198.583293708324106
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7116 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2460 %
Double Excitation Contribution : 99.7540 %
||T1||/||T2|| : 0.0497
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 | | 0.031727 |
| 3 6 | 1 1 | 55 | | -0.031727 |
| 6 3 | 1 1 | 32 | | 0.011266 |
| 7 2 | 1 1 | 17 | | -0.011266 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | -0.674585 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | 0.674585 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9552
Printed all single excitations greater than 0.009919
Printed all double excitations greater than 0.199754
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.0081 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3135 %
Double Excitation Contribution : 6.6865 %
||T1||/||T2|| : 3.7357
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 | | 0.678632 |
| 3 6 | 1 1 | 55 | | 0.678632 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | 0.090971 |
| 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | 0.090971 |
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | -0.052812 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | -0.052812 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.193198
Printed all double excitations greater than 0.051717
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.0989 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0715 %
Double Excitation Contribution : 5.9285 %
||T1||/||T2|| : 3.9834
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 | | -0.681129 |
| 3 6 | 1 1 | 55 | | 0.681129 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | 0.091660 |
| 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | -0.091660 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.193981
Printed all double excitations greater than 0.048697
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= 0.772033
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.540723 14.713826
2 0.772033 21.008092
Converged root to diff. -0.000001 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -198.586631615793266
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7138 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2460 %
Double Excitation Contribution : 99.7540 %
||T1||/||T2|| : 0.0497
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 | | 0.031727 |
| 3 6 | 1 1 | 55 | | -0.031727 |
| 6 3 | 1 1 | 32 | | 0.011266 |
| 7 2 | 1 1 | 17 | | -0.011266 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | -0.674585 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | 0.674585 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9552
Printed all single excitations greater than 0.009919
Printed all double excitations greater than 0.199754
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.0081 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3158 %
Double Excitation Contribution : 6.6842 %
||T1||/||T2|| : 3.7364
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 | | 0.678641 |
| 3 6 | 1 1 | 55 | | 0.678641 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | 0.090955 |
| 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | 0.090955 |
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | -0.052797 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | -0.052797 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.193200
Printed all double excitations greater than 0.051708
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.540723
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.546123 14.860761
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.546123
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.546002 14.857476
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.546002
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.546005 14.857549
Converged root to diff. -0.000003 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -198.812659892067018
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.8575 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2618 %
Double Excitation Contribution : 99.7382 %
||T1||/||T2|| : 0.0512
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 | | 0.032874 |
| 3 6 | 1 1 | 55 | | -0.032874 |
| 6 3 | 1 1 | 32 | | 0.011424 |
| 7 2 | 1 1 | 17 | | -0.011424 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | -0.674355 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | 0.674355 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9550
Printed all single excitations greater than 0.010233
Printed all double excitations greater than 0.199738
*******************************************************************************
--------------------------
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= 0.774137
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5442169389 14.8088962182
2 0.7591563011 20.6576937858
3 0.7692296581 20.9318037716
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.814447866129228
@@ 8 2 -198.599508503894384
@@ 8 3 -198.589435146960028
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.8089 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0866 %
Double Excitation Contribution (+/-): 0.1497 % / 98.7637 %
||T1||/||T2|| : 0.1048
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 | | -0.067678 |
| 3 6 | 1 1 | 55 | | -0.067678 |
| 6 3 | 1 1 | 32 | | -0.021390 |
| 7 2 | 1 1 | 17 | | -0.021390 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | 0.671341 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | 0.671341 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9547
Printed all single excitations greater than 0.020848
Printed all double excitations greater than 0.198910
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.6577 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9896 %
Double Excitation Contribution (+/-): 0.5599 % / 1.4505 %
||T1||/||T2|| : 6.9815
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 | | 0.691970 |
| 3 6 | 1 1 | 55 | | 0.691970 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | 0.046198 |
| 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | 0.046198 |
| 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | -0.036102 |
| 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | -0.036102 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.197979
Printed all double excitations greater than 0.028358
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.9318 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4174 %
Double Excitation Contribution (+/-): 0.5972 % / 8.9853 %
||T1||/||T2|| : 3.0717
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 | | -0.666577 |
| 3 6 | 1 1 | 55 | | 0.666577 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | 0.183627 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | -0.183627 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.190176
Printed all double excitations greater than 0.061911
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= 0.769230
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.544335 14.812119
2 0.759153 20.657598
3 0.769318 20.934219
Converged root to diff. -0.000089 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -198.589346372038278
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.8121 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0880 %
Double Excitation Contribution (+/-): 0.1497 % / 98.7623 %
||T1||/||T2|| : 0.1049
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 | | -0.067731 |
| 3 6 | 1 1 | 55 | | -0.067731 |
| 6 3 | 1 1 | 32 | | -0.021385 |
| 7 2 | 1 1 | 17 | | -0.021385 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | 0.671336 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | 0.671336 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9547
Printed all single excitations greater than 0.020861
Printed all double excitations greater than 0.198909
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.6576 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9904 %
Double Excitation Contribution (+/-): 0.5596 % / 1.4500 %
||T1||/||T2|| : 6.9828
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 | | 0.691974 |
| 3 6 | 1 1 | 55 | | 0.691974 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | 0.046189 |
| 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | 0.046189 |
| 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | -0.036089 |
| 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | -0.036089 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.197980
Printed all double excitations greater than 0.028352
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.9342 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6520 %
Double Excitation Contribution (+/-): 0.5978 % / 8.7502 %
||T1||/||T2|| : 3.1141
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 | | -0.667464 |
| 3 6 | 1 1 | 55 | | 0.667464 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | 0.180690 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | -0.180690 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.190423
Printed all double excitations greater than 0.061149
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= 0.759153
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.544579 14.818745
2 0.759142 20.657305
Converged root to diff. 0.000011 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -198.599522786501382
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.8187 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0913 %
Double Excitation Contribution (+/-): 0.1496 % / 98.7591 %
||T1||/||T2|| : 0.1050
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 | | -0.067846 |
| 3 6 | 1 1 | 55 | | -0.067846 |
| 6 3 | 1 1 | 32 | | -0.021399 |
| 7 2 | 1 1 | 17 | | -0.021399 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | 0.671320 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | 0.671320 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9547
Printed all single excitations greater than 0.020893
Printed all double excitations greater than 0.198906
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.6573 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9919 %
Double Excitation Contribution (+/-): 0.5591 % / 1.4491 %
||T1||/||T2|| : 6.9855
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 | | 0.691982 |
| 3 6 | 1 1 | 55 | | 0.691982 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | 0.046168 |
| 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | 0.046168 |
| 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | -0.036068 |
| 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | -0.036068 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.197982
Printed all double excitations greater than 0.028342
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.544579
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.549543 14.953817
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.549543
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.549433 14.950834
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.549433
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.549435 14.950899
Converged root to diff. -0.000002 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -198.809229347405335
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.9509 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.1579 %
Double Excitation Contribution (+/-): 0.1490 % / 98.6931 %
||T1||/||T2|| : 0.1082
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 | | -0.070159 |
| 3 6 | 1 1 | 55 | | -0.070159 |
| 6 3 | 1 1 | 32 | | -0.021619 |
| 7 2 | 1 1 | 17 | | -0.021619 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | 0.670935 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | 0.670935 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9545
Printed all single excitations greater than 0.021521
Printed all double excitations greater than 0.198839
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -198.7748967107
Total MP2 energy: -199.3387949520
Total CC2 energy: -199.3455642662
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.8879666 | 24.16280 | 194886.140 | 95.91 |
| ^1Ag | 2 | 0.9071445 | 24.68466 | 199095.208 | 95.74 |
| ^1Ag | 3 | 0.9106102 | 24.77896 | 199855.826 | 93.69 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.8324956 | 22.65336 | 182711.661 | 98.94 |
| ^3Ag | 2 | 0.8688161 | 23.64169 | 190683.097 | 98.68 |
| ^3Ag | 3 | 0.8881951 | 24.16902 | 194936.282 | 98.80 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.2272735 | 6.18443 | 49880.772 | 96.18 |
| ^1B3u | 2 | 0.7339634 | 19.97216 | 161086.343 | 94.63 |
| ^1B3u | 3 | 0.8219929 | 22.36756 | 180406.589 | 93.24 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.1773753 | 4.82663 | 38929.379 | 98.88 |
| ^3B3u | 2 | 0.7195264 | 19.57931 | 157917.794 | 98.18 |
| ^3B3u | 3 | 0.8044672 | 21.89067 | 176560.141 | 97.22 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.2272735 | 6.18443 | 49880.772 | 96.18 |
| ^1B2u | 2 | 0.7339634 | 19.97216 | 161086.343 | 94.63 |
| ^1B2u | 3 | 0.8219929 | 22.36756 | 180406.589 | 93.24 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.1773753 | 4.82663 | 38929.379 | 98.88 |
| ^3B2u | 2 | 0.7195264 | 19.57931 | 157917.794 | 98.18 |
| ^3B2u | 3 | 0.8044672 | 21.89067 | 176560.141 | 97.22 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.8879664 | 24.16279 | 194886.095 | 95.55 |
| ^1B1g | 2 | 0.8880970 | 24.16635 | 194914.764 | 95.82 |
| ^1B1g | 3 | 0.9235995 | 25.13242 | 202706.650 | 92.82 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.8688162 | 23.64169 | 190683.123 | 98.68 |
| ^3B1g | 2 | 0.8885410 | 24.17843 | 195012.202 | 98.38 |
| ^3B1g | 3 | 0.9197377 | 25.02734 | 201859.087 | 96.84 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.5999345 | 16.32505 | 131670.400 | 96.60 |
| ^1B1u | 2 | 0.7604146 | 20.69193 | 166891.704 | 95.11 |
| ^1B1u | 3 | 0.8262023 | 22.48211 | 181330.449 | 94.30 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.3604890 | 9.80940 | 79118.191 | 99.48 |
| ^3B1u | 2 | 0.7262591 | 19.76252 | 159395.455 | 98.44 |
| ^3B1u | 3 | 0.7475919 | 20.34301 | 164077.452 | 98.24 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.3930922 | 10.69658 | 86273.766 | 94.78 |
| ^1B2g | 2 | 0.6535840 | 17.78492 | 143445.102 | 94.91 |
| ^1B2g | 3 | 0.8418565 | 22.90808 | 184766.140 | 95.27 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.3540990 | 9.63552 | 77715.749 | 98.66 |
| ^3B2g | 2 | 0.6409599 | 17.44141 | 140674.439 | 98.16 |
| ^3B2g | 3 | 0.8371772 | 22.78075 | 183739.150 | 98.30 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.3930922 | 10.69658 | 86273.766 | 94.78 |
| ^1B3g | 2 | 0.6535840 | 17.78492 | 143445.102 | 94.91 |
| ^1B3g | 3 | 0.8418565 | 22.90808 | 184766.140 | 95.27 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.3540990 | 9.63552 | 77715.749 | 98.66 |
| ^3B3g | 2 | 0.6409599 | 17.44141 | 140674.439 | 98.16 |
| ^3B3g | 3 | 0.8371772 | 22.78075 | 183739.150 | 98.30 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.7604164 | 20.69198 | 166892.099 | 95.11 |
| ^1Au | 2 | 0.7623244 | 20.74390 | 167310.865 | 95.27 |
| ^1Au | 3 | 1.0506651 | 28.59005 | 230594.341 | 93.33 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.7475951 | 20.34310 | 164078.152 | 98.24 |
| ^3Au | 2 | 0.7625834 | 20.75095 | 167367.720 | 98.10 |
| ^3Au | 3 | 1.0431783 | 28.38632 | 228951.162 | 97.28 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -198.4575976662
2 ^1Ag -198.4384197438
3 ^1Ag -198.4349541145
1 ^3Ag -198.5130686778
2 ^3Ag -198.4767481390
3 ^3Ag -198.4573692031
1 ^1B3u -199.1182907443
2 ^1B3u -198.6116008762
3 ^1B3u -198.5235713562
1 ^3B3u -199.1681889620
2 ^3B3u -198.6260378497
3 ^3B3u -198.5410970621
1 ^1B2u -199.1182907443
2 ^1B2u -198.6116008762
3 ^1B2u -198.5235713562
1 ^3B2u -199.1681889620
2 ^3B2u -198.6260378497
3 ^3B2u -198.5410970621
1 ^1B1g -198.4575978746
2 ^1B1g -198.4574672496
3 ^1B1g -198.4219648029
1 ^3B1g -198.4767480216
2 ^3B1g -198.4570232865
3 ^3B1g -198.4258265827
1 ^1B1u -198.7456297755
2 ^1B1u -198.5851497060
3 ^1B1u -198.5193619404
1 ^3B1u -198.9850752614
2 ^3B1u -198.6193051284
3 ^3B1u -198.5979723822
1 ^1B2g -198.9524720619
2 ^1B2g -198.6919802847
3 ^1B2g -198.5037077819
1 ^3B2g -198.9914652583
2 ^3B2g -198.7046043534
3 ^3B2g -198.5083870925
1 ^1B3g -198.9524720619
2 ^1B3g -198.6919802847
3 ^1B3g -198.5037077819
1 ^3B3g -198.9914652583
2 ^3B3g -198.7046043534
3 ^3B3g -198.5083870925
1 ^1Au -198.5851479046
2 ^1Au -198.5832398664
3 ^1Au -198.2948991312
1 ^3Au -198.5979691933
2 ^3Au -198.5829808164
3 ^3Au -198.3023860050
Total SCF energy: -198.7748967107
Total RSTAR energy: -199.3455642662
Total CCSD energy: -199.3390802031
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.6343326 | 17.26107 | 139219.919 | 0.56 |
| ^1Ag | 2 | 0.6427095 | 17.48901 | 141058.426 | 1.37 |
| ^1Ag | 3 | 0.8950697 | 24.35608 | 196445.084 | 96.16 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.8323020 | 22.64809 | 182669.176 | 98.94 |
| ^3Ag | 2 | 0.8725414 | 23.74306 | 191500.708 | 98.82 |
| ^3Ag | 3 | 0.8856881 | 24.10080 | 194386.058 | 98.73 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.2246302 | 6.11250 | 49300.622 | 94.90 |
| ^1B3u | 2 | 0.7479563 | 20.35293 | 164157.442 | 95.08 |
| ^1B3u | 3 | 0.8405132 | 22.87153 | 184471.318 | 92.64 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.1740606 | 4.73643 | 38201.881 | 98.71 |
| ^3B3u | 2 | 0.7294937 | 19.85053 | 160105.362 | 98.47 |
| ^3B3u | 3 | 0.8231438 | 22.39888 | 180659.185 | 97.38 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.2246302 | 6.11250 | 49300.622 | 94.90 |
| ^1B2u | 2 | 0.7479563 | 20.35293 | 164157.442 | 95.08 |
| ^1B2u | 3 | 0.8405132 | 22.87153 | 184471.318 | 92.64 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.1740606 | 4.73643 | 38201.881 | 98.71 |
| ^3B2u | 2 | 0.7294937 | 19.85053 | 160105.362 | 98.47 |
| ^3B2u | 3 | 0.8231438 | 22.39888 | 180659.185 | 97.38 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.6343327 | 17.26107 | 139219.944 | 0.30 |
| ^1B1g | 2 | 0.8950700 | 24.35609 | 196445.153 | 95.71 |
| ^1B1g | 3 | 0.8952887 | 24.36204 | 196493.151 | 96.21 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.6178845 | 16.81349 | 135609.962 | 1.10 |
| ^3B1g | 2 | 0.8725414 | 23.74306 | 191500.707 | 98.82 |
| ^3B1g | 3 | 0.8948703 | 24.35066 | 196401.335 | 98.65 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.5985384 | 16.28706 | 131363.991 | 95.61 |
| ^1B1u | 2 | 0.7722904 | 21.01509 | 169498.138 | 95.48 |
| ^1B1u | 3 | 0.8474098 | 23.05919 | 185984.942 | 94.67 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.3473234 | 9.45115 | 76228.683 | 99.40 |
| ^3B1u | 2 | 0.6968536 | 18.96235 | 152941.689 | 25.55 |
| ^3B1u | 3 | 0.7362708 | 20.03495 | 161592.769 | 97.03 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.3794158 | 10.32443 | 83272.137 | 90.43 |
| ^1B2g | 2 | 0.6672125 | 18.15578 | 146436.219 | 95.27 |
| ^1B2g | 3 | 0.8508012 | 23.15148 | 186729.274 | 93.77 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.3477351 | 9.46235 | 76319.033 | 98.13 |
| ^3B2g | 2 | 0.6522803 | 17.74945 | 143158.981 | 98.46 |
| ^3B2g | 3 | 0.8390198 | 22.83089 | 184143.568 | 95.13 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.3794158 | 10.32443 | 83272.137 | 90.43 |
| ^1B3g | 2 | 0.6672125 | 18.15578 | 146436.219 | 95.27 |
| ^1B3g | 3 | 0.8508012 | 23.15148 | 186729.274 | 93.77 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.3477351 | 9.46235 | 76319.033 | 98.13 |
| ^3B3g | 2 | 0.6522803 | 17.74945 | 143158.981 | 98.46 |
| ^3B3g | 3 | 0.8390198 | 22.83089 | 184143.568 | 95.13 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.6925369 | 18.84489 | 151994.285 | 2.02 |
| ^1Au | 2 | 0.7722896 | 21.01507 | 169497.971 | 95.48 |
| ^1Au | 3 | 0.7759502 | 21.11468 | 170301.372 | 94.41 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.6953493 | 18.92142 | 152611.537 | 11.48 |
| ^3Au | 2 | 0.7596316 | 20.67063 | 166719.870 | 97.98 |
| ^3Au | 3 | 0.7741372 | 21.06534 | 169903.470 | 98.43 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -198.7047475717
2 ^1Ag -198.6963707168
3 ^1Ag -198.4440105338
1 ^3Ag -198.5067781902
2 ^3Ag -198.4665387701
3 ^3Ag -198.4533921466
1 ^1B3u -199.1144500372
2 ^1B3u -198.5911238562
3 ^1B3u -198.4985670239
1 ^3B3u -199.1650196234
2 ^3B3u -198.6095864911
3 ^3B3u -198.5159363819
1 ^1B2u -199.1144500372
2 ^1B2u -198.5911238562
3 ^1B2u -198.4985670239
1 ^3B2u -199.1650196234
2 ^3B2u -198.6095864911
3 ^3B2u -198.5159363819
1 ^1B1g -198.7047474579
2 ^1B1g -198.4440102175
3 ^1B1g -198.4437915227
1 ^3B1g -198.7211957464
2 ^3B1g -198.4665387742
3 ^3B1g -198.4442098691
1 ^1B1u -198.7405418127
2 ^1B1u -198.5667898523
3 ^1B1u -198.4916704461
1 ^3B1u -198.9917567633
2 ^3B1u -198.6422265878
3 ^3B1u -198.6028093680
1 ^1B2g -198.9596644269
2 ^1B2g -198.6718676921
3 ^1B2g -198.4882790224
1 ^3B2g -198.9913450996
2 ^3B2g -198.6867998835
3 ^3B2g -198.5000603631
1 ^1B3g -198.9596644269
2 ^1B3g -198.6718676921
3 ^1B3g -198.4882790224
1 ^3B3g -198.9913450996
2 ^3B3g -198.6867998835
3 ^3B3g -198.5000603631
1 ^1Au -198.6465432759
2 ^1Au -198.5667906176
3 ^1Au -198.5631300493
1 ^3Au -198.6437308719
2 ^3Au -198.5794485764
3 ^3Au -198.5649430252
Total SCF energy: -198.7748967107
Total RSTAR energy: -199.3390802031
Total CC3 energy: -199.3586648050
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.4737735 | 12.89203 | 103981.254 | 0.21 |
| ^1Ag | 2 | 0.4886921 | 13.29799 | 107255.519 | 0.65 |
| ^1Ag | 3 | 0.8944099 | 24.33813 | 196300.286 | 93.83 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.8336593 | 22.68502 | 182967.056 | 98.56 |
| ^3Ag | 2 | 0.8733613 | 23.76537 | 191680.653 | 98.42 |
| ^3Ag | 3 | 0.8824173 | 24.01180 | 193668.214 | 98.25 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.2225613 | 6.05620 | 48846.554 | 93.48 |
| ^1B3u | 2 | 0.7457534 | 20.29298 | 163673.955 | 93.04 |
| ^1B3u | 3 | 0.8339442 | 22.69277 | 183029.584 | 88.24 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.1736012 | 4.72393 | 38101.061 | 98.41 |
| ^3B3u | 2 | 0.7278323 | 19.80533 | 159740.732 | 97.80 |
| ^3B3u | 3 | 0.8171352 | 22.23538 | 179340.455 | 95.71 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.2225613 | 6.05620 | 48846.554 | 93.48 |
| ^1B2u | 2 | 0.7457534 | 20.29298 | 163673.955 | 93.04 |
| ^1B2u | 3 | 0.8339442 | 22.69277 | 183029.584 | 88.24 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.1736012 | 4.72393 | 38101.061 | 98.41 |
| ^3B2u | 2 | 0.7278323 | 19.80533 | 159740.732 | 97.80 |
| ^3B2u | 3 | 0.8171352 | 22.23538 | 179340.455 | 95.71 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.4737732 | 12.89202 | 103981.187 | 0.12 |
| ^1B1g | 2 | 0.8944103 | 24.33814 | 196300.379 | 92.48 |
| ^1B1g | 3 | 0.8961149 | 24.38453 | 196674.486 | 94.96 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.4513178 | 12.28098 | 99052.809 | 0.42 |
| ^3B1g | 2 | 0.8733570 | 23.76525 | 191679.701 | 98.42 |
| ^3B1g | 3 | 0.8764254 | 23.84875 | 192353.151 | 45.23 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.5919478 | 16.10772 | 129917.520 | 94.59 |
| ^1B1u | 2 | 0.7720323 | 21.00807 | 169441.498 | 93.32 |
| ^1B1u | 3 | 0.8423490 | 22.92148 | 184874.243 | 90.23 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.3504196 | 9.53540 | 76908.209 | 99.32 |
| ^3B1u | 2 | 0.5524302 | 15.03239 | 121244.404 | 1.70 |
| ^3B1u | 3 | 0.7355312 | 20.01482 | 161430.427 | 98.19 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.3690601 | 10.04264 | 80999.338 | 85.18 |
| ^1B2g | 2 | 0.6665435 | 18.13757 | 146289.394 | 93.62 |
| ^1B2g | 3 | 0.7948582 | 21.62919 | 174451.203 | 13.81 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.3425334 | 9.32081 | 75177.399 | 97.17 |
| ^3B2g | 2 | 0.6523456 | 17.75123 | 143173.309 | 97.86 |
| ^3B2g | 3 | 0.7237705 | 19.69480 | 158849.265 | 21.07 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.3690601 | 10.04264 | 80999.338 | 85.18 |
| ^1B3g | 2 | 0.6665435 | 18.13757 | 146289.394 | 93.62 |
| ^1B3g | 3 | 0.7948582 | 21.62919 | 174451.203 | 13.81 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.3425334 | 9.32081 | 75177.399 | 97.17 |
| ^3B3g | 2 | 0.6523456 | 17.75123 | 143173.309 | 97.86 |
| ^3B3g | 3 | 0.7237705 | 19.69480 | 158849.265 | 21.07 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.5460049 | 14.85755 | 119834.226 | 0.26 |
| ^1Au | 2 | 0.7720332 | 21.00809 | 169441.698 | 93.32 |
| ^1Au | 3 | 0.7753711 | 21.09892 | 170174.284 | 94.07 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.5494355 | 14.95090 | 120587.143 | 1.16 |
| ^3Au | 2 | 0.7591420 | 20.65731 | 166612.413 | 97.99 |
| ^3Au | 3 | 0.7693184 | 20.93422 | 168845.878 | 90.65 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -198.8848913470
2 ^1Ag -198.8699726977
3 ^1Ag -198.4642548826
1 ^3Ag -198.5250055502
2 ^3Ag -198.4853034821
3 ^3Ag -198.4762474859
1 ^1B3u -199.1361035277
2 ^1B3u -198.6129113848
3 ^1B3u -198.5247206524
1 ^3B3u -199.1850635947
2 ^3B3u -198.6308324681
3 ^3B3u -198.5415295598
1 ^1B2u -199.1361035277
2 ^1B2u -198.6129113848
3 ^1B2u -198.5247206524
1 ^3B2u -199.1850635947
2 ^3B2u -198.6308324681
3 ^3B2u -198.5415295598
1 ^1B1g -198.8848916521
2 ^1B1g -198.4642544597
3 ^1B1g -198.4625499006
1 ^3B1g -198.9073469963
2 ^3B1g -198.4853078179
3 ^3B1g -198.4822393553
1 ^1B1u -198.7667170231
2 ^1B1u -198.5866325295
3 ^1B1u -198.5163157679
1 ^3B1u -199.0082452168
2 ^3B1u -198.8062346494
3 ^3B1u -198.6231336539
1 ^1B2g -198.9896046612
2 ^1B2g -198.6921212737
3 ^1B2g -198.5638066312
1 ^3B2g -199.0161313692
2 ^3B2g -198.7063192038
3 ^3B2g -198.6348942919
1 ^1B3g -198.9896046612
2 ^1B3g -198.6921212737
3 ^1B3g -198.5638066312
1 ^3B3g -199.0161313692
2 ^3B3g -198.7063192038
3 ^3B3g -198.6348942919
1 ^1Au -198.8126598921
2 ^1Au -198.5866316158
3 ^1Au -198.5832937083
1 ^3Au -198.8092293474
2 ^3Au -198.5995227865
3 ^3Au -198.5893463720
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 104593.276 26232.641
Date and time (Linux) : Thu Jan 23 03:23:22 2020
Host name : nazare085.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 29 hours 3 minutes 17 seconds
Total wall time used in DALTON: 7 hours 17 minutes 14 seconds
Date and time (Linux) : Thu Jan 23 03:23:22 2020
Host name : nazare085.cluster
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