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BSE-PES/Data/diatomics/F2/QZ-FC/f2_f2-35.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 20:17:46 2020
Host name : nazare049.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 3.500
*******************************************************************
*********** 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 1.75000000 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 1.7500000000
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.7500000000
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: 1.852120 0.000000
Max interatomic separation is 1.8521 Angstrom ( 3.5000 Bohr)
between atoms 2 and 1, "F _2" and "F _1".
Min YX interatomic separation is 1.8521 Angstrom ( 3.5000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 32.585580 0.000000 1.000000 0.000000
IC 32.585580 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 15509.28 MHz ( 0.517334 cm-1)
@ Nuclear repulsion energy : 23.142857142857 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 2.26 seconds
Total CPU time used in HERMIT: 2.45 seconds
Total wall time used in HERMIT: 0.62 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
-26.383723 -1.642927 -0.793667
Huckel EHT eigenvalues for symmetry : 2
-0.761246
Huckel EHT eigenvalues for symmetry : 3
-0.761246
Huckel EHT eigenvalues for symmetry : 5
-26.382471 -1.526705 -0.640908
Huckel EHT eigenvalues for symmetry : 6
-0.698754
Huckel EHT eigenvalues for symmetry : 7
-0.698754
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Jan 22 20:17:47 2020
Host name : nazare049.cluster
Title lines from ".mol" input file:
N2/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EHT " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 18
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 8 (point group: D2h)
@ Reference state symmetry 1 (irrep name : Ag )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
@ | Ag B3u B2u B1g B1u B2g B3g Au
--- | --- --- --- --- --- --- --- ---
@ Total number of orbitals 140 | 30 16 16 8 30 16 16 8
@ Number of basis functions 140 | 30 16 16 8 30 16 16 8
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 9 | 3 1 1 0 2 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 18 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 0.23 seconds
WALL time used in FORMSUP is 0.21 seconds
@ 1 -198.608538527 1.56D+00 -1.99D+02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.002079
@ MULPOP F _1 -0.00; F _2 -0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -198.659350686 2.41D-01 -5.08D-02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.002508
@ MULPOP F _1 -0.00; F _2 -0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -198.662019170 4.85D-02 -2.67D-03 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.002502
@ MULPOP F _1 0.00; F _2 0.00;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -198.662234105 1.36D-02 -2.15D-04 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.002364
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 5 -198.662245875 2.10D-03 -1.18D-05 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.002397
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 6 -198.662246140 6.89D-04 -2.64D-07 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.002376
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 7 -198.662246158 1.05D-04 -1.79D-08 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.002383
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 8 -198.662246158 1.11D-05 -5.05D-10 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.002383
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 9 -198.662246158 1.33D-06 -1.15D-11 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.002383
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 10 -198.662246158 3.07D-07 5.40D-13 3 1 1 0 2 1 1 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -198.662246158027 3.07D-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 -26.45159580 -1.64853867 -0.62035527 0.44644050 0.68313333
1.48909042 1.51863784 1.99180376 2.13288422 4.23935329
4.38632401 5.06072617 5.19632786 5.20342541 5.68530586
11.01359008 11.82029292 11.84841400 11.91649147 14.26462723
14.88066539 14.92433504 15.06585835
2 B3u -0.76331047 0.53709361 1.36951220 2.07421043 4.22161650
4.48719316 5.13157114 5.17559825 11.82437771 11.87872442
14.30115994 14.79596011 14.97875553 15.14918196 31.17985165
33.84531241
3 B2u -0.76331047 0.53709361 1.36951220 2.07421043 4.22161650
4.48719316 5.13157114 5.17559825 11.82437771 11.87872442
14.30115994 14.79596011 14.97875553 15.14918196 31.17985165
33.84531241
4 B1g 1.51863784 4.38632401 5.20342541 11.84841400 11.91649147
14.88066539 15.06585835 31.21613367
5 B1u -26.45148830 -1.57067219 -0.12233149 0.51140046 0.85258659
1.63056638 2.01107865 2.26677693 2.80884241 4.54544696
4.81853061 5.09596668 5.28682666 5.48538046 6.65028681
11.29988229 11.85729326 11.91652672 11.98572679 14.27325024
14.90113170 14.91467865
6 B2g -0.71922773 0.64954073 1.90357859 2.20027901 4.50202115
4.69403480 5.21114675 5.61169388 11.87319308 11.87960342
14.30284930 14.88250653 15.15649720 15.38891200 31.42860192
33.99740887
7 B3g -0.71922773 0.64954073 1.90357859 2.20027901 4.50202115
4.69403480 5.21114675 5.61169388 11.87319308 11.87960342
14.30284930 14.88250653 15.15649720 15.38891200 31.42860192
33.99740887
8 Au 1.63056638 4.54544696 5.28682666 11.85729326 11.91652672
14.90113170 15.15467515 31.30466967
E(LUMO) : -0.12233149 au (symmetry 5)
- E(HOMO) : -0.62035527 au (symmetry 1)
------------------------------------------
gap : 0.49802378 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.575 0.300
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -198.662246158027
@ Nuclear repulsion: 23.142857142857
@ Electronic energy: -221.805103300884
@ Final gradient norm: 0.000000306645
Date and time (Linux) : Wed Jan 22 20:17:47 2020
Host name : nazare049.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 0.7082 -0.0045 0.0008 0.0876 -0.0192 0.0580 0.0000
2 F :s 0.0038 0.6787 0.0854 0.0461 -0.0129 0.4428 0.0000
3 F :s -0.0001 0.0074 0.0018 -0.8622 0.1825 -0.5016 -0.0000
4 F :s -0.0013 -0.0033 0.0079 0.0460 -0.0190 0.5359 0.0000
5 F :s -0.0017 -0.0128 0.0138 3.1403 -0.4217 0.7884 0.0000
6 F :pz -0.0027 -0.0226 0.6212 -0.0335 -0.3260 -0.3341 0.0000
7 F :pz 0.0014 0.0036 -0.0127 0.1009 0.5981 -0.1490 -0.0000
8 F :pz 0.0017 -0.0136 0.0345 -0.4620 -2.8513 0.5640 0.0000
9 F :pz 0.0006 0.0023 0.0312 0.2801 1.2462 0.1315 -0.0000
10 F :dxx -0.0006 0.0017 0.0006 -0.0319 0.0061 -0.0150 -0.0034
11 F :dyy -0.0006 0.0017 0.0006 -0.0319 0.0061 -0.0150 0.0034
12 F :dzz -0.0001 0.0009 -0.0006 -0.0324 0.0096 -0.0232 -0.0000
13 F :dxx 0.0014 -0.0017 0.0005 -0.0594 0.0125 -0.0228 -0.0295
14 F :dyy 0.0014 -0.0017 0.0005 -0.0594 0.0125 -0.0228 0.0295
15 F :dzz -0.0008 0.0014 -0.0019 -0.0585 0.0100 -0.0598 0.0000
16 F :dxx 0.0001 0.0023 0.0031 -0.5657 0.0993 -0.1407 -0.3683
17 F :dyy 0.0001 0.0023 0.0031 -0.5657 0.0993 -0.1407 0.3683
18 F :dzz 0.0001 0.0049 -0.0135 -0.5806 0.1754 -0.6098 -0.0000
19 F :fxxz -0.0001 -0.0001 0.0002 0.0021 0.0155 -0.0032 -0.0008
20 F :fyyz -0.0001 -0.0001 0.0002 0.0021 0.0155 -0.0032 0.0008
21 F :fzzz -0.0001 -0.0001 0.0008 0.0026 0.0126 -0.0005 0.0000
22 F :fxxz -0.0001 0.0018 -0.0039 0.0508 0.2855 -0.0515 0.0057
23 F :fyyz -0.0001 0.0018 -0.0039 0.0508 0.2855 -0.0515 -0.0057
24 F :fzzz -0.0001 0.0006 -0.0001 0.0491 0.2921 -0.0603 -0.0000
25 F :g500 -0.0002 0.0004 0.0001 -0.0105 0.0022 -0.0081 0.0080
26 F :g500 -0.0003 0.0008 0.0001 -0.0209 0.0044 -0.0163 0.0000
27 F :g500 -0.0001 0.0004 0.0001 -0.0214 0.0057 -0.0103 0.0073
28 F :g500 -0.0002 0.0004 0.0001 -0.0105 0.0022 -0.0081 -0.0080
29 F :g500 -0.0001 0.0004 0.0001 -0.0214 0.0057 -0.0103 -0.0073
30 F :g500 0.0000 0.0001 -0.0001 -0.0105 0.0024 -0.0020 -0.0000
Orbital 8 9 10 11 12 13
1 F :s -0.2289 -0.0032 0.0999 0.0000 0.3931 -0.1123
2 F :s -1.3226 -0.0236 0.3540 0.0000 0.8546 -0.3006
3 F :s 2.2149 0.0160 -0.8774 -0.0000 -5.2897 1.3917
4 F :s -2.3439 0.0781 1.1967 0.0000 8.5290 -2.1666
5 F :s -3.4945 -0.0279 0.7167 0.0000 2.7826 -0.7538
6 F :pz -0.0903 0.7033 -0.0960 0.0000 -0.2318 -0.3785
7 F :pz -0.1171 1.6348 -0.3569 -0.0000 0.4444 1.1105
8 F :pz 0.4127 -7.1244 2.3958 -0.0000 -2.2681 -6.1947
9 F :pz 0.0383 0.8722 -0.3017 -0.0000 0.2434 0.6906
10 F :dxx 0.0748 0.0004 -0.0338 -0.0032 -0.1612 0.0157
11 F :dyy 0.0748 0.0004 -0.0338 0.0032 -0.1612 0.0157
12 F :dzz 0.0755 0.0042 -0.0428 -0.0000 -0.1747 0.1090
13 F :dxx 0.1697 0.0136 -0.0749 -0.0049 -0.3931 0.1073
14 F :dyy 0.1697 0.0136 -0.0749 0.0049 -0.3931 0.1073
15 F :dzz 0.1324 -0.0313 -0.0171 -0.0000 -0.3922 0.0816
16 F :dxx 1.3149 0.1258 -0.2992 0.0015 -1.4052 0.5012
17 F :dyy 1.3149 0.1258 -0.2992 -0.0015 -1.4052 0.5012
18 F :dzz 1.0680 -0.1630 -0.3218 -0.0000 -1.3450 0.1635
19 F :fxxz -0.0009 0.0331 -0.0530 0.0344 0.0222 0.0648
20 F :fyyz -0.0009 0.0331 -0.0530 -0.0344 0.0222 0.0648
21 F :fzzz -0.0018 0.0315 -0.0066 0.0000 0.0226 0.0619
22 F :fxxz -0.0507 0.7576 -0.0158 -0.3666 0.3360 0.9049
23 F :fyyz -0.0507 0.7576 -0.0158 0.3666 0.3360 0.9049
24 F :fzzz -0.0501 0.7618 -0.4860 0.0000 0.3442 0.8862
25 F :g500 0.0240 -0.0025 -0.0119 -0.0024 -0.0566 -0.0028
26 F :g500 0.0481 -0.0050 -0.0238 -0.0000 -0.1131 -0.0056
27 F :g500 0.0554 0.0062 -0.0293 -0.0014 -0.1224 0.0562
28 F :g500 0.0240 -0.0025 -0.0119 0.0024 -0.0566 -0.0028
29 F :g500 0.0554 0.0062 -0.0293 0.0014 -0.1224 0.0562
30 F :g500 0.0300 0.0062 -0.0121 0.0000 -0.0641 0.0552
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :px 0.7052 -0.3495 0.0669 -0.6960 -0.0736 -0.0000 0.5834
2 F :px -0.0039 0.4860 0.1866 -1.6379 -0.0686 -0.0000 -1.2625
3 F :px -0.0050 -2.3044 -0.8116 7.0721 0.1310 0.0000 6.8128
4 F :px -0.0097 1.1192 0.1790 -0.7072 -0.0144 -0.0000 -0.6784
5 F :dxz -0.0005 -0.0005 0.0051 0.0014 -0.0180 -0.0000 -0.0417
6 F :dxz -0.0015 -0.0012 0.0569 0.0104 0.0088 -0.0000 -0.0052
7 F :dxz -0.0040 0.0077 0.6871 0.0773 -0.0284 0.0000 0.1362
8 F :fxxx 0.0001 0.0119 0.0031 -0.0315 -0.0079 0.0137 -0.0718
9 F :fxyy 0.0001 0.0119 0.0031 -0.0315 -0.0079 -0.0411 -0.0718
10 F :fxzz 0.0007 0.0119 0.0053 -0.0349 0.0477 -0.0000 -0.0675
11 F :fxxx -0.0005 0.2411 0.0900 -0.7694 0.1179 -0.1507 -1.0094
12 F :fxyy -0.0005 0.2411 0.0900 -0.7694 0.1179 0.4521 -1.0094
13 F :fxzz 0.0023 0.2378 0.0717 -0.7488 -0.4459 -0.0000 -1.0463
14 F :g500 0.0001 -0.0004 -0.0155 -0.0015 -0.0121 0.0002 -0.0267
15 F :g500 0.0001 -0.0004 -0.0155 -0.0015 -0.0121 -0.0005 -0.0267
16 F :g500 -0.0000 -0.0003 -0.0140 -0.0020 -0.0086 0.0000 -0.0279
Orbital 8 9 10 11
1 F :px -0.1813 -0.0971 0.0000 5.3354
2 F :px 0.3370 0.1110 -0.0000 -2.5344
3 F :px -1.7582 -0.1351 -0.0000 -5.8713
4 F :px 0.2112 0.0478 -0.0000 -1.0791
5 F :dxz -0.1423 0.0008 0.0000 -0.0017
6 F :dxz -0.0361 -0.0464 -0.0000 -0.0586
7 F :dxz 0.4308 0.0154 -0.0000 -0.0083
8 F :fxxx 0.0193 -0.0002 0.0004 0.0437
9 F :fxyy 0.0193 -0.0002 -0.0011 0.0437
10 F :fxzz 0.0127 -0.0082 0.0000 0.0511
11 F :fxxx 0.2463 0.0215 -0.0004 0.5703
12 F :fxyy 0.2463 0.0215 0.0011 0.5703
13 F :fxzz 0.3421 0.0157 0.0000 0.5755
14 F :g500 -0.0916 0.1685 -0.1443 0.0109
15 F :g500 -0.0916 0.1685 0.4330 0.0109
16 F :g500 -0.0921 -0.2132 -0.0000 0.0039
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :py 0.7052 -0.3495 0.0669 -0.6960 -0.0736 -0.0000 0.5834
2 F :py -0.0039 0.4860 0.1866 -1.6379 -0.0686 0.0000 -1.2625
3 F :py -0.0050 -2.3044 -0.8116 7.0721 0.1310 0.0000 6.8128
4 F :py -0.0097 1.1192 0.1790 -0.7072 -0.0144 -0.0000 -0.6784
5 F :dyz -0.0005 -0.0005 0.0051 0.0014 -0.0180 0.0000 -0.0417
6 F :dyz -0.0015 -0.0012 0.0569 0.0104 0.0088 -0.0000 -0.0052
7 F :dyz -0.0040 0.0077 0.6871 0.0773 -0.0284 0.0000 0.1362
8 F :fxxy 0.0001 0.0119 0.0031 -0.0315 -0.0079 -0.0411 -0.0718
9 F :fyyy 0.0001 0.0119 0.0031 -0.0315 -0.0079 0.0137 -0.0718
10 F :fyzz 0.0007 0.0119 0.0053 -0.0349 0.0477 -0.0000 -0.0675
11 F :fxxy -0.0005 0.2411 0.0900 -0.7694 0.1179 0.4521 -1.0094
12 F :fyyy -0.0005 0.2411 0.0900 -0.7694 0.1179 -0.1507 -1.0094
13 F :fyzz 0.0023 0.2378 0.0717 -0.7488 -0.4459 -0.0000 -1.0463
14 F :g500 0.0001 -0.0004 -0.0155 -0.0015 -0.0121 -0.0005 -0.0267
15 F :g500 0.0001 -0.0004 -0.0155 -0.0015 -0.0121 0.0002 -0.0267
16 F :g500 -0.0000 -0.0003 -0.0140 -0.0020 -0.0086 0.0000 -0.0279
Orbital 8 9 10 11
1 F :py -0.1813 -0.0971 0.0000 5.3354
2 F :py 0.3370 0.1110 -0.0000 -2.5344
3 F :py -1.7582 -0.1351 -0.0000 -5.8713
4 F :py 0.2112 0.0478 -0.0000 -1.0791
5 F :dyz -0.1423 0.0008 0.0000 -0.0017
6 F :dyz -0.0361 -0.0464 -0.0000 -0.0586
7 F :dyz 0.4308 0.0154 -0.0000 -0.0083
8 F :fxxy 0.0193 -0.0002 -0.0011 0.0437
9 F :fyyy 0.0193 -0.0002 0.0004 0.0437
10 F :fyzz 0.0127 -0.0082 0.0000 0.0511
11 F :fxxy 0.2463 0.0215 0.0011 0.5703
12 F :fyyy 0.2463 0.0215 -0.0004 0.5703
13 F :fyzz 0.3421 0.0157 0.0000 0.5755
14 F :g500 -0.0916 0.1685 0.4330 0.0109
15 F :g500 -0.0916 0.1685 -0.1443 0.0109
16 F :g500 -0.0921 -0.2132 0.0000 0.0039
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :dxy 0.0067 -0.0063 -0.1491 0.0025 -0.0000 -0.1817 0.0194
2 F :dxy 0.0591 -0.0099 -0.0398 -0.0020 0.0000 4.0108 -0.2663
3 F :dxy 0.7366 0.0029 0.4886 -0.0049 0.0000 0.1123 -0.0160
4 F :fxyz 0.0017 0.0688 -0.0020 0.0014 -0.0000 0.0462 0.8129
5 F :fxyz -0.0114 -0.7333 0.0496 0.0038 0.0000 -0.0162 -0.3463
6 F :g500 -0.0159 -0.0048 -0.0968 -0.0770 -0.2041 -0.5077 0.0342
7 F :g500 -0.0159 -0.0048 -0.0968 -0.0770 0.2041 -0.5077 0.0342
8 F :g500 -0.0145 -0.0028 -0.0979 0.4631 0.0000 -0.5096 0.0326
Orbital 8
1 F :dxy -3.7869
2 F :dxy 15.3360
3 F :dxy -0.4399
6 F :g500 -1.6361
7 F :g500 -1.6361
8 F :g500 -1.6347
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :s 0.7082 -0.0044 0.0018 0.0571 0.0725 -0.0000 -0.1550
2 F :s 0.0037 0.7030 -0.1002 0.0292 0.0993 -0.0000 -0.9276
3 F :s -0.0001 0.0106 -0.0185 -0.5570 -0.8829 -0.0000 1.4804
4 F :s -0.0014 -0.0041 0.0112 0.0843 -0.5948 0.0000 -1.8155
5 F :s -0.0016 -0.0088 -0.0268 1.8040 5.2818 0.0000 -1.7640
6 F :pz -0.0026 0.0418 0.6951 -0.2961 0.1787 0.0000 -0.4421
7 F :pz 0.0014 -0.0008 0.0237 0.3962 -0.5004 -0.0000 -1.0727
8 F :pz 0.0015 -0.0032 -0.1127 -1.8351 2.1471 -0.0000 4.5796
9 F :pz 0.0006 -0.0037 0.1763 1.0859 -2.0760 0.0000 -0.7787
10 F :dxx -0.0006 0.0021 -0.0011 -0.0210 -0.0267 -0.0033 0.0495
11 F :dyy -0.0006 0.0021 -0.0011 -0.0210 -0.0267 0.0033 0.0495
12 F :dzz -0.0001 0.0007 -0.0005 -0.0211 -0.0285 -0.0000 0.0519
13 F :dxx 0.0014 -0.0013 -0.0012 -0.0379 -0.0604 -0.0334 0.0967
14 F :dyy 0.0014 -0.0013 -0.0012 -0.0379 -0.0604 0.0334 0.0967
15 F :dzz -0.0009 0.0009 -0.0014 -0.0378 -0.0734 -0.0000 0.1223
16 F :dxx 0.0001 0.0041 -0.0096 -0.3464 -0.7234 -0.3762 0.6858
17 F :dyy 0.0001 0.0041 -0.0096 -0.3464 -0.7234 0.3762 0.6858
18 F :dzz 0.0001 0.0010 -0.0029 -0.3769 -0.7013 -0.0000 0.9888
19 F :fxxz -0.0000 0.0000 0.0007 0.0087 -0.0071 0.0009 -0.0187
20 F :fyyz -0.0000 0.0000 0.0007 0.0087 -0.0071 -0.0009 -0.0187
21 F :fzzz -0.0000 0.0001 0.0014 0.0085 -0.0071 -0.0000 -0.0210
22 F :fxxz -0.0001 0.0001 0.0133 0.1902 -0.2165 -0.0049 -0.5011
23 F :fyyz -0.0001 0.0001 0.0133 0.1902 -0.2165 0.0049 -0.5011
24 F :fzzz -0.0001 0.0005 0.0138 0.1894 -0.2177 -0.0000 -0.4895
25 F :g500 -0.0002 0.0004 -0.0003 -0.0071 -0.0094 0.0077 0.0194
26 F :g500 -0.0003 0.0009 -0.0006 -0.0142 -0.0188 -0.0000 0.0388
27 F :g500 -0.0001 0.0006 -0.0005 -0.0138 -0.0180 0.0076 0.0335
28 F :g500 -0.0002 0.0004 -0.0003 -0.0071 -0.0094 -0.0077 0.0194
29 F :g500 -0.0001 0.0006 -0.0005 -0.0138 -0.0180 -0.0076 0.0335
30 F :g500 0.0000 0.0001 -0.0000 -0.0064 -0.0098 -0.0000 0.0138
Orbital 8 9 10 11 12
1 F :s -0.1666 -0.0601 0.0000 0.0935 -0.2978
2 F :s -0.9465 -0.4175 0.0000 0.0848 -0.6408
3 F :s 1.9135 0.8041 -0.0000 -1.6612 4.0852
4 F :s -0.9028 -1.1898 0.0000 2.8328 -6.5079
5 F :s -6.1676 -0.7803 0.0000 0.7083 -2.3771
6 F :pz 0.1352 0.4358 0.0000 0.4342 0.4300
7 F :pz 0.7415 1.6591 -0.0000 -0.6137 -0.9174
8 F :pz -2.9512 -6.5191 0.0000 2.8523 4.8528
9 F :pz 1.6726 0.3281 -0.0000 -0.2472 -0.4482
10 F :dxx 0.0577 0.0212 -0.0052 -0.0689 0.1318
11 F :dyy 0.0577 0.0212 0.0052 -0.0689 0.1318
12 F :dzz 0.0516 0.0152 -0.0000 0.0061 0.1151
13 F :dxx 0.1629 0.0316 -0.0049 -0.1100 0.3067
14 F :dyy 0.1629 0.0316 0.0049 -0.1100 0.3067
15 F :dzz 0.1024 0.1270 -0.0000 -0.1690 0.3000
16 F :dxx 1.5081 0.2249 0.0105 -0.3218 1.0857
17 F :dyy 1.5081 0.2249 -0.0105 -0.3218 1.0857
18 F :dzz 0.8838 0.8948 -0.0000 -0.5640 1.1151
19 F :fxxz 0.0063 0.0235 -0.0321 -0.0362 -0.0482
20 F :fyyz 0.0063 0.0235 0.0321 -0.0362 -0.0482
21 F :fzzz 0.0098 0.0199 0.0000 -0.0182 -0.0497
22 F :fxxz 0.3170 0.6714 0.3692 -0.2738 -0.7337
23 F :fyyz 0.3170 0.6714 -0.3692 -0.2738 -0.7337
24 F :fzzz 0.3004 0.7364 -0.0000 -0.5581 -0.7165
25 F :g500 0.0173 0.0133 -0.0038 -0.0330 0.0489
26 F :g500 0.0345 0.0266 -0.0000 -0.0660 0.0979
27 F :g500 0.0424 0.0076 -0.0035 -0.0128 0.0875
28 F :g500 0.0173 0.0133 0.0038 -0.0330 0.0489
29 F :g500 0.0424 0.0076 0.0035 -0.0128 0.0875
30 F :g500 0.0261 -0.0034 -0.0000 0.0156 0.0377
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :px 0.7325 -0.3112 -0.0071 -0.6939 -0.0000 -0.1622 0.5953
2 F :px -0.0026 0.5610 -0.2034 -1.7523 0.0000 0.2471 -1.4489
3 F :px -0.0078 -2.6176 0.8801 7.4618 0.0000 -1.5232 7.4334
4 F :px -0.0046 1.4726 -0.3899 -0.9445 0.0000 0.1919 -0.8740
5 F :dxz -0.0001 0.0015 0.0064 -0.0002 -0.0000 -0.0500 -0.0359
6 F :dxz -0.0005 0.0034 0.0811 -0.0026 -0.0000 -0.0109 -0.0087
7 F :dxz 0.0019 0.0135 0.8228 -0.0215 0.0000 0.0975 0.1070
8 F :fxxx 0.0001 0.0128 -0.0024 -0.0320 0.0136 0.0269 -0.0695
9 F :fxyy 0.0001 0.0128 -0.0024 -0.0320 -0.0409 0.0269 -0.0695
10 F :fxzz 0.0008 0.0116 -0.0070 -0.0309 -0.0000 -0.0147 -0.0771
11 F :fxxx 0.0002 0.2700 -0.0972 -0.7995 -0.1508 0.1310 -1.1094
12 F :fxyy 0.0002 0.2700 -0.0972 -0.7995 0.4524 0.1310 -1.1094
13 F :fxzz 0.0013 0.2736 -0.0651 -0.8166 0.0000 0.6568 -0.9906
14 F :g500 -0.0000 0.0000 -0.0156 0.0004 0.0001 -0.0347 -0.0226
15 F :g500 -0.0000 0.0000 -0.0156 0.0004 -0.0003 -0.0347 -0.0226
16 F :g500 0.0001 -0.0000 -0.0156 0.0011 -0.0000 -0.0328 -0.0210
Orbital 8 9 10 11
1 F :px 0.0763 -0.1340 0.0000 5.3014
2 F :px -0.2166 0.1429 -0.0000 -2.4587
3 F :px 1.0918 -0.1343 -0.0000 -6.0348
4 F :px 0.0307 0.0500 -0.0000 -1.0158
5 F :dxz 0.1532 -0.0089 0.0000 -0.0030
6 F :dxz 0.0117 -0.0650 -0.0000 0.0730
7 F :dxz -0.6618 0.0362 -0.0000 0.0057
8 F :fxxx -0.0083 0.0013 0.0005 0.0539
9 F :fxyy -0.0083 0.0013 -0.0016 0.0539
10 F :fxzz -0.0217 -0.0193 -0.0000 0.0039
11 F :fxxx -0.2183 0.0238 -0.0003 0.5884
12 F :fxyy -0.2183 0.0238 0.0009 0.5884
13 F :fxzz 0.0492 0.0161 0.0000 0.6007
14 F :g500 0.0928 -0.1584 -0.1443 -0.0128
15 F :g500 0.0928 -0.1584 0.4330 -0.0128
16 F :g500 0.1019 0.2232 0.0000 -0.0047
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :py 0.7325 -0.3112 -0.0071 -0.6939 -0.0000 -0.1622 0.5953
2 F :py -0.0026 0.5610 -0.2034 -1.7523 0.0000 0.2471 -1.4489
3 F :py -0.0078 -2.6176 0.8801 7.4618 0.0000 -1.5232 7.4334
4 F :py -0.0046 1.4726 -0.3899 -0.9445 0.0000 0.1919 -0.8740
5 F :dyz -0.0001 0.0015 0.0064 -0.0002 -0.0000 -0.0500 -0.0359
6 F :dyz -0.0005 0.0034 0.0811 -0.0026 -0.0000 -0.0109 -0.0087
7 F :dyz 0.0019 0.0135 0.8228 -0.0215 0.0000 0.0975 0.1070
8 F :fxxy 0.0001 0.0128 -0.0024 -0.0320 -0.0409 0.0269 -0.0695
9 F :fyyy 0.0001 0.0128 -0.0024 -0.0320 0.0136 0.0269 -0.0695
10 F :fyzz 0.0008 0.0116 -0.0070 -0.0309 -0.0000 -0.0147 -0.0771
11 F :fxxy 0.0002 0.2700 -0.0972 -0.7995 0.4524 0.1310 -1.1094
12 F :fyyy 0.0002 0.2700 -0.0972 -0.7995 -0.1508 0.1310 -1.1094
13 F :fyzz 0.0013 0.2736 -0.0651 -0.8166 0.0000 0.6568 -0.9906
14 F :g500 -0.0000 0.0000 -0.0156 0.0004 -0.0003 -0.0347 -0.0226
15 F :g500 -0.0000 0.0000 -0.0156 0.0004 0.0001 -0.0347 -0.0226
16 F :g500 0.0001 -0.0000 -0.0156 0.0011 -0.0000 -0.0328 -0.0210
Orbital 8 9 10 11
1 F :py 0.0763 -0.1340 0.0000 5.3014
2 F :py -0.2166 0.1429 -0.0000 -2.4587
3 F :py 1.0918 -0.1343 -0.0000 -6.0348
4 F :py 0.0307 0.0500 -0.0000 -1.0158
5 F :dyz 0.1532 -0.0089 0.0000 -0.0030
6 F :dyz 0.0117 -0.0650 -0.0000 0.0730
7 F :dyz -0.6618 0.0362 -0.0000 0.0057
8 F :fxxy -0.0083 0.0013 -0.0016 0.0539
9 F :fyyy -0.0083 0.0013 0.0005 0.0539
10 F :fyzz -0.0217 -0.0193 -0.0000 0.0039
11 F :fxxy -0.2183 0.0238 0.0009 0.5884
12 F :fyyy -0.2183 0.0238 -0.0003 0.5884
13 F :fyzz 0.0492 0.0161 0.0000 0.6007
14 F :g500 0.0928 -0.1584 0.4330 -0.0128
15 F :g500 0.0928 -0.1584 -0.1443 -0.0128
16 F :g500 0.1019 0.2232 0.0000 -0.0047
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :dxy 0.0066 -0.0105 -0.1541 -0.0054 -0.0000 -0.1879 0.0359
2 F :dxy 0.0668 -0.0098 -0.0289 -0.0014 0.0000 4.0061 -0.6137
3 F :dxy 0.7524 0.0210 0.5269 0.0071 0.0000 0.1221 -0.0278
4 F :fxyz -0.0018 -0.0642 0.0052 -0.0071 -0.0000 -0.1159 -0.8093
5 F :fxyz 0.0098 0.7384 -0.0722 -0.0001 0.0000 0.0469 0.3577
6 F :g500 -0.0155 -0.0077 -0.0985 -0.0777 -0.2041 -0.5080 0.0788
7 F :g500 -0.0155 -0.0077 -0.0985 -0.0777 0.2041 -0.5080 0.0788
8 F :g500 -0.0152 -0.0069 -0.1024 0.4624 0.0000 -0.5056 0.0728
Orbital 8
1 F :dxy -3.7901
2 F :dxy 15.3393
3 F :dxy -0.4593
6 F :g500 -1.6346
7 F :g500 -1.6346
8 F :g500 -1.6364
Total CPU time used in SIRIUS : 0.63 seconds
Total wall time used in SIRIUS : 0.31 seconds
Date and time (Linux) : Wed Jan 22 20:17:47 2020
Host name : nazare049.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 -26.4516
Freezing HF-orbital 71 of symmetry 5 and with orbital energy -26.4515
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 : -199.2900295419407826
Iter. 1: Coupled cluster CC2 energy : -199.2899990321036512
Iter. 2: Coupled cluster CC2 energy : -199.3046630172021594
Iter. 3: Coupled cluster CC2 energy : -199.3100354562261316
Iter. 4: Coupled cluster CC2 energy : -199.3100065723684224
Iter. 5: Coupled cluster CC2 energy : -199.3099899606856695
Iter. 6: Coupled cluster CC2 energy : -199.3100069503409202
Iter. 7: Coupled cluster CC2 energy : -199.3100087084498000
Iter. 8: Coupled cluster CC2 energy : -199.3100081928944007
Iter. 9: Coupled cluster CC2 energy : -199.3100081663015146
Iter. 10: Coupled cluster CC2 energy : -199.3100081816429565
Iter. 11: Coupled cluster CC2 energy : -199.3100081834481045
CC2 energy converged to within 0.10D-07 is -199.310008183448
Final 2-norm of the CC vector function: 2.71766734D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.6622461580
Total MP2 energy: -199.2900295419
Total CC2 energy: -199.3100081834
+--------------------------------------------+
! 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.***
Start vector guessed from diagonal
... selected element no. 28
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7902983686 21.5051125477
2 0.7975449323 21.7023015781
3 0.8231839368 22.3999743790
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.519709814877814
@@ 1 2 -198.512463251128679
@@ 1 3 -198.486824246676491
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.5051 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.6656 %
Double Excitation Contribution : 11.3344 %
||T1||/||T2|| : 2.7969
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 | | -0.656105 |
| 3 3 | 1 1 | 70 | | 0.655978 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 57 29 | 28920 | 0.077825 |
| 7 5 3 1 | 1 1 1 2 | 72 29 | 29880 | -0.077803 |
| 2 5 6 1 | 1 1 1 2 | 114 29 | 33765 | -0.191295 |
| 3 5 7 1 | 1 1 1 2 | 129 29 | 35580 | 0.191254 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.188325
Printed all double excitations greater than 0.067333
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.7023 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.7692 %
Double Excitation Contribution : 19.2308 %
||T1||/||T2|| : 2.0494
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 29 | | 0.226079 |
| 2 2 | 1 1 | 55 | | -0.547684 |
| 3 3 | 1 1 | 70 | | -0.547753 |
| 5 5 | 1 1 | 85 | | 0.244800 |
| 6 6 | 1 1 | 113 | | 0.197249 |
| 7 7 | 1 1 | 128 | | 0.197262 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 2 | 29 29 | 27730 | 0.262464 |
| 2 5 6 1 | 1 1 1 2 | 114 29 | 33765 | -0.190884 |
| 3 5 7 1 | 1 1 1 2 | 129 29 | 35580 | -0.190901 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.179743
Printed all double excitations greater than 0.087706
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.4000 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.8407 %
Double Excitation Contribution : 24.1593 %
||T1||/||T2|| : 1.7718
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 | | 0.516804 |
| 1 1 | 2 2 | 29 | | -0.250513 |
| 2 2 | 1 1 | 55 | | -0.240627 |
| 3 3 | 1 1 | 70 | | -0.240643 |
| 5 5 | 1 1 | 85 | | -0.392237 |
| 6 6 | 1 1 | 113 | | 0.265411 |
| 7 7 | 1 1 | 128 | | 0.265415 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 29 1 | 27702 | -0.107785 |
| 5 5 1 1 | 1 1 2 2 | 29 29 | 27730 | -0.415946 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9618
Printed all single excitations greater than 0.174173
Printed all double excitations greater than 0.098304
--------------------------
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. 55
Start vector guessed from diagonal
... selected element no. 70
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7612877633 20.7156938213
2 0.7804800907 21.2379436165
3 0.8107490110 22.0616028364
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.548720420156968
@@ 1 2 -198.529528092739412
@@ 1 3 -198.499259172439366
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.7157 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2188 %
Double Excitation Contribution (+/-): 1.6306 % / 2.1506 %
||T1||/||T2|| : 5.0444
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 | | 0.675680 |
| 3 3 | 1 1 | 70 | | 0.675680 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 2 | 81 16 | (+) 13409 | -0.076675 |
| 5 3 7 1 | 1 1 1 2 | 89 16 | (+) 20871 | -0.076675 |
| 2 5 6 1 | 1 1 1 2 | 114 29 | (-) 33765 | -0.088870 |
| 3 5 7 1 | 1 1 1 2 | 129 29 | (-) 35580 | -0.088870 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.196182
Printed all double excitations greater than 0.038891
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.2379 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2377 %
Double Excitation Contribution (+/-): 1.9996 % / 2.7627 %
||T1||/||T2|| : 4.4719
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 55 | | -0.687935 |
| 3 3 | 1 1 | 70 | | 0.687935 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 2 | 81 16 | (+) 13409 | 0.086949 |
| 5 3 7 1 | 1 1 1 2 | 89 16 | (+) 20871 | -0.086949 |
| 2 5 6 1 | 1 1 1 2 | 114 29 | (-) 33765 | 0.094920 |
| 3 5 7 1 | 1 1 1 2 | 129 29 | (-) 35580 | -0.094920 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.195180
Printed all double excitations greater than 0.043645
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.0616 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1772 %
Double Excitation Contribution (+/-): 0.3684 % / 1.4544 %
||T1||/||T2|| : 7.3390
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 | | 0.609557 |
| 5 5 | 1 1 | 85 | | -0.751728 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 29 1 | (-) 27702 | -0.067273 |
| 5 5 1 1 | 2 1 2 2 | 30 29 | (-) 27759 | 0.040344 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.198169
Printed all double excitations greater than 0.027002
*******************************************************************************
--------------------------
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.***
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0638123083 1.7364212397
2 0.6898375426 18.7714344142
3 0.7411884745 20.1687643513
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.246195875101364
@@ 2 2 -198.620170640847078
@@ 2 3 -198.568819708960916
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.7364 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9273 %
Double Excitation Contribution : 9.0727 %
||T1||/||T2|| : 3.1658
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 | | 0.948819 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.250531 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.190712
Printed all double excitations greater than 0.060242
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.7714 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.1947 %
Double Excitation Contribution : 13.8053 %
||T1||/||T2|| : 2.4987
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 | | -0.840850 |
| 5 6 | 2 1 | 82 | | 0.381262 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | 0.161620 |
| 6 1 1 5 | 12 15 1 1 | 12 101 | 37828 | -0.269119 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.185682
Printed all double excitations greater than 0.074311
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.1688 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4118 %
Double Excitation Contribution : 7.5882 %
||T1||/||T2|| : 3.4897
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 | | 0.428796 |
| 5 6 | 2 1 | 82 | | 0.854253 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | 0.183395 |
| 5 1 2 5 | 9 16 1 1 | 39 102 | 37971 | -0.072168 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.192262
Printed all double excitations greater than 0.055094
*******************************************************************************
--------------------------
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.***
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0337014195 0.9170622743
2 0.6794218466 18.4880089072
3 0.7220203918 19.6471742875
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.276306763953812
@@ 2 2 -198.630586336895163
@@ 2 3 -198.587987791690495
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.9171 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7830 %
Double Excitation Contribution (+/-): 0.3667 % / 1.8503 %
||T1||/||T2|| : 6.6412
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 | | 0.982103 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.106199 |
| 4 5 7 1 | 4 10 1 2 | 112 38 | (-) 30620 | 0.030048 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.197771
Printed all double excitations greater than 0.029779
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.4880 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6618 %
Double Excitation Contribution (+/-): 2.2232 % / 3.1150 %
||T1||/||T2|| : 4.2110
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 | | -0.950076 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 5 15 2 1 | 20 99 | (+) 11388 | 0.123489 |
| 5 5 2 1 | 24 11 1 2 | 54 39 | (+) 30678 | 0.053477 |
| 5 5 2 1 | 24 11 1 2 | 54 39 | (-) 30678 | -0.054998 |
| 6 1 1 5 | 12 15 1 1 | 12 101 | (-) 37828 | 0.135403 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.194589
Printed all double excitations greater than 0.046209
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.6472 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2049 %
Double Excitation Contribution (+/-): 1.5115 % / 2.2836 %
||T1||/||T2|| : 5.0348
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 | | 0.207411 |
| 5 6 | 2 1 | 82 | | 0.951301 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 24 11 1 2 | 54 39 | (+) 30678 | 0.103824 |
| 5 5 2 1 | 24 11 1 2 | 54 39 | (-) 30678 | -0.111151 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.196168
Printed all double excitations greater than 0.038962
*******************************************************************************
--------------------------
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.***
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0638123083 1.7364212397
2 0.6898375426 18.7714344142
3 0.7411884745 20.1687643513
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.246195875101336
@@ 3 2 -198.620170640847050
@@ 3 3 -198.568819708960888
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.7364 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9273 %
Double Excitation Contribution : 9.0727 %
||T1||/||T2|| : 3.1658
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 | | 0.948819 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.250531 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.190712
Printed all double excitations greater than 0.060242
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.7714 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.1947 %
Double Excitation Contribution : 13.8053 %
||T1||/||T2|| : 2.4987
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 | | -0.840850 |
| 5 7 | 2 1 | 90 | | 0.381262 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | 0.161620 |
| 1 1 7 5 | 23 24 1 1 | 112 110 | 38972 | -0.269119 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.185682
Printed all double excitations greater than 0.074311
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.1688 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4118 %
Double Excitation Contribution : 7.5882 %
||T1||/||T2|| : 3.4897
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 | | 0.428796 |
| 5 7 | 2 1 | 90 | | 0.854253 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | 0.183395 |
| 7 1 1 5 | 8 26 2 1 | 23 112 | 39115 | -0.072168 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.192262
Printed all double excitations greater than 0.055094
*******************************************************************************
--------------------------
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.***
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0337014195 0.9170622743
2 0.6794218466 18.4880089072
3 0.7220203918 19.6471742875
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.276306763953784
@@ 3 2 -198.630586336895135
@@ 3 3 -198.587987791690495
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.9171 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7830 %
Double Excitation Contribution (+/-): 0.3667 % / 1.8503 %
||T1||/||T2|| : 6.6412
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 | | 0.982103 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.106199 |
| 1 5 7 1 | 22 20 1 2 | 111 48 | (-) 31779 | 0.030048 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.197771
Printed all double excitations greater than 0.029779
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.4880 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6618 %
Double Excitation Contribution (+/-): 2.2232 % / 3.1150 %
||T1||/||T2|| : 4.2110
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 | | -0.950076 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 24 24 1 1 | 112 108 | (+) 12524 | 0.123489 |
| 8 5 2 1 | 8 21 1 2 | 38 49 | (+) 31822 | 0.053477 |
| 8 5 2 1 | 8 21 1 2 | 38 49 | (-) 31822 | -0.054998 |
| 1 1 7 5 | 23 24 1 1 | 112 110 | (-) 38972 | 0.135403 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.194589
Printed all double excitations greater than 0.046209
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.6472 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2049 %
Double Excitation Contribution (+/-): 1.5115 % / 2.2836 %
||T1||/||T2|| : 5.0348
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 | | 0.207411 |
| 5 7 | 2 1 | 90 | | 0.951301 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 8 21 1 2 | 38 49 | (+) 31822 | 0.103824 |
| 8 5 2 1 | 8 21 1 2 | 38 49 | (-) 31822 | -0.111151 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.196168
Printed all double excitations greater than 0.038962
*******************************************************************************
--------------------------
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.***
Start vector guessed from diagonal
... selected element no.***
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 0.7902996511 21.5051474483
2 0.7910511094 21.5255956672
3 0.8858902289 24.1062993875
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.519708532301479
@@ 4 2 -198.518957074063678
@@ 4 3 -198.424117954509398
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.5051 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.1291 %
Double Excitation Contribution : 11.8709 %
||T1||/||T2|| : 2.7247
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 | | 0.653630 |
| 3 2 | 1 1 | 17 | | 0.654476 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 2 26 2 2 | 10 54 | 43302 | -0.077529 |
| 4 5 5 1 | 3 28 1 1 | 49 28 | 41157 | -0.077624 |
| 7 1 2 5 | 7 7 1 1 | 23 93 | 46591 | 0.190818 |
| 3 2 6 6 | 14 5 1 1 | 68 118 | 48736 | 0.190568 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.187754
Printed all double excitations greater than 0.068908
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.5256 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.3662 %
Double Excitation Contribution : 11.6338 %
||T1||/||T2|| : 2.7560
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 | | -0.655949 |
| 3 2 | 1 1 | 17 | | 0.655973 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 2 26 2 2 | 10 54 | 43302 | 0.076219 |
| 4 5 5 1 | 3 28 1 1 | 49 28 | 41157 | -0.076220 |
| 7 1 2 5 | 7 7 1 1 | 23 93 | 46591 | 0.190517 |
| 3 2 6 6 | 14 5 1 1 | 68 118 | 48736 | -0.190509 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.188007
Printed all double excitations greater than 0.068217
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.1063 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7435 %
Double Excitation Contribution : 8.2565 %
||T1||/||T2|| : 3.3334
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 70 | | -0.657340 |
| 7 6 | 1 1 | 55 | | -0.657527 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 2 26 2 2 | 10 54 | 43302 | -0.155363 |
| 4 5 5 1 | 3 28 1 1 | 49 28 | 41157 | -0.155409 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9554
Printed all single excitations greater than 0.191566
Printed all double excitations greater than 0.057468
*******************************************************************************
--------------------------
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.***
Start vector guessed from diagonal
... selected element no.***
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 0.7804801357 21.2379448405
2 0.7909218398 21.5220780629
3 0.8722729104 23.7357533005
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.529528047756799
@@ 4 2 -198.519086343645938
@@ 4 3 -198.437735273062145
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.2379 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2376 %
Double Excitation Contribution (+/-): 1.9996 % / 2.7627 %
||T1||/||T2|| : 4.4719
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.687926 |
| 3 2 | 1 1 | 17 | | 0.687943 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 2 | 81 16 | (+) 1821 | -0.086951 |
| 3 5 1 6 | 1 9 2 1 | 16 89 | (+) 10224 | -0.086949 |
| 7 1 2 5 | 7 7 1 1 | 23 93 | (-) 46591 | -0.094922 |
| 3 2 6 6 | 14 5 1 1 | 68 118 | (-) 48736 | -0.094919 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.195180
Printed all double excitations greater than 0.043646
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.5221 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6074 %
Double Excitation Contribution (+/-): 2.2670 % / 3.1256 %
||T1||/||T2|| : 4.1886
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 | | -0.678929 |
| 3 2 | 1 1 | 17 | | 0.678870 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 2 | 81 16 | (+) 1821 | -0.090460 |
| 3 5 1 6 | 1 9 2 1 | 16 89 | (+) 10224 | 0.090466 |
| 7 1 2 5 | 7 7 1 1 | 23 93 | (-) 46591 | -0.098526 |
| 3 2 6 6 | 14 5 1 1 | 68 118 | (-) 48736 | 0.098533 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.194533
Printed all double excitations greater than 0.046444
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.7358 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0779 %
Double Excitation Contribution (+/-): 1.6270 % / 2.2951 %
||T1||/||T2|| : 4.9494
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 70 | | -0.686526 |
| 7 6 | 1 1 | 55 | | -0.686594 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 2 26 2 2 | 10 54 | (+) 43302 | -0.076704 |
| 8 5 1 1 | 2 26 2 2 | 10 54 | (-) 43302 | 0.083427 |
| 4 5 5 1 | 3 28 1 1 | 49 28 | (+) 41157 | -0.076714 |
| 4 5 5 1 | 3 28 1 1 | 49 28 | (-) 41157 | 0.083437 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.196039
Printed all double excitations greater than 0.039608
*******************************************************************************
--------------------------
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. 30
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4379093098 11.9161184784
2 0.7590372885 20.6544552867
3 0.7966827922 21.6788415534
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.872098873637100
@@ 5 2 -198.550970894959846
@@ 5 3 -198.513325391198975
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9161 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1807 %
Double Excitation Contribution : 3.8193 %
||T1||/||T2|| : 5.0183
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 | | 0.222684 |
| 3 7 | 1 1 | 129 | | 0.222684 |
| 5 1 | 1 2 | 29 | | 0.910360 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 29 | 4005 | 0.049604 |
| 5 1 1 1 | 2 2 1 2 | 2 29 | 4006 | 0.047880 |
| 5 1 1 1 | 27 2 1 2 | 27 29 | 4031 | 0.039457 |
| 5 1 1 1 | 14 2 2 2 | 42 29 | 4046 | 0.039456 |
| 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.049780 |
| 7 1 3 1 | 14 1 1 1 | 85 1 | 85 | 0.059482 |
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.049835 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | 0.049832 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.196144
Printed all double excitations greater than 0.039086
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.6545 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7677 %
Double Excitation Contribution : 10.2323 %
||T1||/||T2|| : 2.9619
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 | | 0.667037 |
| 3 7 | 1 1 | 129 | | -0.667028 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 2 1 2 | 27 29 | 4031 | 0.173669 |
| 5 1 1 1 | 14 2 2 2 | 42 29 | 4046 | -0.173659 |
| 7 1 3 1 | 14 2 1 2 | 85 29 | 4089 | -0.065678 |
| 1 1 5 1 | 14 2 1 2 | 100 29 | 4104 | 0.065678 |
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.073812 |
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | 0.073813 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.189492
Printed all double excitations greater than 0.063976
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.6788 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.5203 %
Double Excitation Contribution : 12.4797 %
||T1||/||T2|| : 2.6482
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 | | -0.577753 |
| 3 7 | 1 1 | 129 | | -0.577755 |
| 5 1 | 2 2 | 30 | | 0.248346 |
| 6 2 | 1 1 | 57 | | 0.226132 |
| 7 3 | 1 1 | 72 | | 0.226135 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 2 1 2 | 27 29 | 4031 | -0.181701 |
| 5 1 1 1 | 14 2 2 2 | 42 29 | 4046 | -0.181699 |
| 7 1 3 1 | 14 2 1 2 | 85 29 | 4089 | 0.097569 |
| 1 1 5 1 | 14 2 1 2 | 100 29 | 4104 | 0.097571 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9574
Printed all single excitations greater than 0.187105
Printed all double excitations greater than 0.070653
*******************************************************************************
--------------------------
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. 30
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0539281657 1.4674600375
2 0.7322347278 19.9251205090
3 0.7492740120 20.3887830201
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -199.256080017715675
@@ 5 2 -198.577773455684735
@@ 5 3 -198.560734171408853
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.4675 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5121 %
Double Excitation Contribution (+/-): 0.1147 % / 0.3732 %
||T1||/||T2|| : 14.2809
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 | | 0.988296 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 4005 | 0.020582 |
| 5 1 1 1 | 2 2 1 2 | 2 29 | (-) 4006 | 0.017455 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.199511
Printed all double excitations greater than 0.013970
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.9251 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4120 %
Double Excitation Contribution (+/-): 1.5868 % / 2.0011 %
||T1||/||T2|| : 5.1837
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 | | 0.684774 |
| 3 7 | 1 1 | 129 | | 0.684889 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 4031 | 0.082752 |
| 5 1 1 1 | 14 2 2 2 | 42 29 | (-) 4046 | 0.082770 |
| 6 1 1 2 | 1 1 2 1 | 16 31 | (+) 23802 | -0.074471 |
| 7 1 1 3 | 1 1 2 1 | 16 39 | (+) 38186 | -0.074488 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.196379
Printed all double excitations greater than 0.037884
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.3888 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8202 %
Double Excitation Contribution (+/-): 1.7412 % / 2.4386 %
||T1||/||T2|| : 4.7879
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 | | -0.690345 |
| 3 7 | 1 1 | 129 | | 0.690473 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 4031 | -0.086755 |
| 5 1 1 1 | 14 2 2 2 | 42 29 | (-) 4046 | 0.086769 |
| 6 1 1 2 | 1 1 2 1 | 16 31 | (+) 23802 | 0.079922 |
| 7 1 1 3 | 1 1 2 1 | 16 39 | (+) 38186 | -0.079932 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.195776
Printed all double excitations greater than 0.040889
*******************************************************************************
--------------------------
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.***
Start vector guessed from diagonal
... selected element no. 82
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1016822614 2.7669150826
2 0.6593765002 17.9425472872
3 0.7662277428 20.8501175027
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.208325922038540
@@ 6 2 -198.650631683202562
@@ 6 3 -198.543780440610675
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.7669 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5362 %
Double Excitation Contribution : 10.4638 %
||T1||/||T2|| : 2.9252
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 | | 0.941783 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.273858 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.189247
Printed all double excitations greater than 0.064696
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.9425 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.0310 %
Double Excitation Contribution : 10.9690 %
||T1||/||T2|| : 2.8490
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 | | 0.927898 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 13 9 2 2 | 41 24 | 3330 | -0.105969 |
| 3 2 7 1 | 5 8 1 2 | 133 23 | 3279 | 0.244994 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.188712
Printed all double excitations greater than 0.066239
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.8501 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3767 %
Double Excitation Contribution : 10.6233 %
||T1||/||T2|| : 2.9006
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 2 1 | 32 | | 0.918330 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 13 9 2 2 | 41 24 | 3330 | 0.244756 |
| 3 2 7 1 | 6 8 1 2 | 134 23 | 3280 | -0.083045 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9540
Printed all single excitations greater than 0.189078
Printed all double excitations greater than 0.065187
*******************************************************************************
--------------------------
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.***
Start vector guessed from diagonal
... selected element no. 82
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0795260259 2.1640132456
2 0.6490765646 17.6622717814
3 0.7552882736 20.5524394009
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.230482157544486
@@ 6 2 -198.660931618834638
@@ 6 3 -198.554719909894629
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.1640 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5702 %
Double Excitation Contribution (+/-): 0.3454 % / 2.0844 %
||T1||/||T2|| : 6.3369
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 | | 0.981448 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.115627 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.197555
Printed all double excitations greater than 0.031176
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.6623 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5581 %
Double Excitation Contribution (+/-): 1.8282 % / 2.6136 %
||T1||/||T2|| : 4.6382
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 | | 0.966783 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 13 9 2 2 | 41 24 | (+) 3330 | -0.042175 |
| 5 2 1 1 | 13 9 2 2 | 41 24 | (-) 3330 | -0.043134 |
| 3 2 7 1 | 5 8 1 2 | 133 23 | (-) 3279 | 0.121674 |
| 4 1 7 1 | 4 10 1 2 | 112 37 | (+) 20876 | -0.111914 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.195508
Printed all double excitations greater than 0.042151
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.5524 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2670 %
Double Excitation Contribution (+/-): 1.9208 % / 2.8123 %
||T1||/||T2|| : 4.4865
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 2 1 | 32 | | 0.963689 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 13 9 2 2 | 41 24 | (+) 3330 | 0.118574 |
| 5 2 1 1 | 13 9 2 2 | 41 24 | (-) 3330 | 0.128071 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.195210
Printed all double excitations greater than 0.043511
*******************************************************************************
--------------------------
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.***
Start vector guessed from diagonal
... selected element no. 90
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1016822614 2.7669150826
2 0.6593765002 17.9425472872
3 0.7662277428 20.8501175027
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.208325922038540
@@ 7 2 -198.650631683202533
@@ 7 3 -198.543780440610675
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.7669 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5362 %
Double Excitation Contribution : 10.4638 %
||T1||/||T2|| : 2.9252
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 | | 0.941783 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.273858 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.189247
Printed all double excitations greater than 0.064696
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.9425 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.0310 %
Double Excitation Contribution : 10.9690 %
||T1||/||T2|| : 2.8490
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 | | 0.927898 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 21 9 2 2 | 49 24 | 3338 | -0.105969 |
| 3 3 7 1 | 13 8 1 2 | 141 23 | 3287 | 0.244994 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.188712
Printed all double excitations greater than 0.066239
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.8501 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3767 %
Double Excitation Contribution : 10.6233 %
||T1||/||T2|| : 2.9006
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 2 1 | 40 | | 0.918330 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 21 9 2 2 | 49 24 | 3338 | 0.244756 |
| 3 3 7 1 | 14 8 1 2 | 142 23 | 3288 | -0.083045 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9540
Printed all single excitations greater than 0.189078
Printed all double excitations greater than 0.065187
*******************************************************************************
--------------------------
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.***
Start vector guessed from diagonal
... selected element no. 90
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0795260259 2.1640132456
2 0.6490765646 17.6622717814
3 0.7552882736 20.5524394009
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.230482157544486
@@ 7 2 -198.660931618834582
@@ 7 3 -198.554719909894629
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.1640 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5702 %
Double Excitation Contribution (+/-): 0.3454 % / 2.0844 %
||T1||/||T2|| : 6.3369
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 | | 0.981448 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.115627 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.197555
Printed all double excitations greater than 0.031176
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.6623 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5581 %
Double Excitation Contribution (+/-): 1.8282 % / 2.6136 %
||T1||/||T2|| : 4.6382
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 | | 0.966783 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 21 9 2 2 | 49 24 | (+) 3338 | -0.042175 |
| 5 3 1 1 | 21 9 2 2 | 49 24 | (-) 3338 | -0.043134 |
| 3 3 7 1 | 13 8 1 2 | 141 23 | (-) 3287 | 0.121674 |
| 4 1 6 1 | 7 20 1 2 | 88 47 | (+) 31756 | -0.111914 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.195508
Printed all double excitations greater than 0.042151
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.5524 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2670 %
Double Excitation Contribution (+/-): 1.9208 % / 2.8123 %
||T1||/||T2|| : 4.4865
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 2 1 | 40 | | 0.963689 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 21 9 2 2 | 49 24 | (+) 3338 | 0.118574 |
| 5 3 1 1 | 21 9 2 2 | 49 24 | (-) 3338 | 0.128071 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.195210
Printed all double excitations greater than 0.043511
*******************************************************************************
--------------------------
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.***
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 70
1 7.60309901D-01 2.22957503D-04 *** CCRED WARNING **** COMPLEX VALUE.
2 7.60309901D-01-2.22957503D-04 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.76030990
2 0.76030990
3 0.91686248
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
1 2.229575D-04
2 -2.229575D-04
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7590377931 20.6544690193
2 0.7601719899 20.6853320821
3 0.9158734534 24.9221844272
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.550970390298119
@@ 8 2 -198.549836193573213
@@ 8 3 -198.394134730083522
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.6545 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7679 %
Double Excitation Contribution : 10.2321 %
||T1||/||T2|| : 2.9620
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 | | 0.667036 |
| 3 6 | 1 1 | 55 | | 0.667031 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | 0.173660 |
| 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | 0.173662 |
| 2 3 6 2 | 6 1 1 1 | 119 17 | 2407 | -0.065680 |
| 3 3 7 2 | 6 1 1 1 | 134 17 | 2422 | -0.065676 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.189492
Printed all double excitations greater than 0.063975
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.6853 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9015 %
Double Excitation Contribution : 10.0985 %
||T1||/||T2|| : 2.9837
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 | | 0.667437 |
| 3 6 | 1 1 | 55 | | -0.667552 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | -0.173791 |
| 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | 0.173762 |
| 2 3 6 2 | 6 1 1 1 | 119 17 | 2407 | 0.065767 |
| 3 3 7 2 | 6 1 1 1 | 134 17 | 2422 | -0.065756 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.189633
Printed all double excitations greater than 0.063556
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.9222 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2265 %
Double Excitation Contribution : 9.7735 %
||T1||/||T2|| : 3.0384
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 | | -0.662220 |
| 7 2 | 1 1 | 17 | | -0.662848 |
+-----------------------------------------------------------------------------+
| 2 3 6 2 | 6 1 1 1 | 119 17 | 2407 | -0.175630 |
| 3 3 7 2 | 6 1 1 1 | 134 17 | 2422 | -0.175455 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.189975
Printed all double excitations greater than 0.062525
*******************************************************************************
--------------------------
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.***
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 70
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7492765922 20.3888532296
2 0.7603307122 20.6896511369
3 0.9044883084 24.6123788720
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.560731591258701
@@ 8 2 -198.549677471225351
@@ 8 3 -198.405519875093717
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.3889 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8204 %
Double Excitation Contribution (+/-): 1.7411 % / 2.4385 %
||T1||/||T2|| : 4.7881
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 | | 0.690435 |
| 3 6 | 1 1 | 55 | | 0.690384 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | 0.086755 |
| 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | 0.086762 |
| 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | -0.079921 |
| 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | -0.079927 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.195776
Printed all double excitations greater than 0.040888
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.6897 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4064 %
Double Excitation Contribution (+/-): 1.9135 % / 2.6801 %
||T1||/||T2|| : 4.5574
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 | | 0.687664 |
| 3 6 | 1 1 | 55 | | -0.687746 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | -0.089503 |
| 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | 0.089494 |
| 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | 0.082558 |
| 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | -0.082549 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.195352
Printed all double excitations greater than 0.042865
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.6124 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4919 %
Double Excitation Contribution (+/-): 1.8807 % / 2.6274 %
||T1||/||T2|| : 4.6024
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 | | 0.686592 |
| 7 2 | 1 1 | 17 | | 0.686608 |
+-----------------------------------------------------------------------------+
| 2 3 6 2 | 6 1 1 1 | 119 17 | (+) 2407 | 0.083810 |
| 2 3 6 2 | 6 1 1 1 | 119 17 | (-) 2407 | 0.091715 |
| 3 3 7 2 | 6 1 1 1 | 134 17 | (+) 2422 | 0.083808 |
| 3 3 7 2 | 6 1 1 1 | 134 17 | (-) 2422 | 0.091714 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.195440
Printed all double excitations greater than 0.042464
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 : -199.3100081834481045
Iter. 1: Coupled cluster CCSD energy : -199.2575703814703161
Iter. 2: Coupled cluster CCSD energy : -199.2724336328351455
Iter. 3: Coupled cluster CCSD energy : -199.2860408494304068
Iter. 4: Coupled cluster CCSD energy : -199.2876239314815905
Iter. 5: Coupled cluster CCSD energy : -199.2879195592150552
Iter. 6: Coupled cluster CCSD energy : -199.2880166327587972
Iter. 7: Coupled cluster CCSD energy : -199.2880247150296498
Iter. 8: Coupled cluster CCSD energy : -199.2879789107761894
Iter. 9: Coupled cluster CCSD energy : -199.2879722567876968
Iter. 10: Coupled cluster CCSD energy : -199.2879707523133277
Iter. 11: Coupled cluster CCSD energy : -199.2879693236638161
Iter. 12: Coupled cluster CCSD energy : -199.2879699551134536
Iter. 13: Coupled cluster CCSD energy : -199.2879694578297745
Iter. 14: Coupled cluster CCSD energy : -199.2879696804885441
Iter. 15: Coupled cluster CCSD energy : -199.2879696705520018
CCSD energy converged to within 0.10D-07 is -199.287969670552
Final 2-norm of the CC vector function: 7.22543657D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.6622461580
Total RSTAR energy: -199.3100081834
Total CCSD energy: -199.2879696706
+--------------------------------------------+
! 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 0.2308529324 6.2818278403
2 0.2324915971 6.3264181753
3 0.5731651772 15.5966178528
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -199.057116738124705
@@ 1 2 -199.055478073415259
@@ 1 3 -198.714804493344985
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2818 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0931 %
Double Excitation Contribution : 99.9069 %
||T1||/||T2|| : 0.0305
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 | | 0.014682 |
| 3 3 | 1 1 | 70 | | -0.014682 |
| 6 6 | 1 1 | 113 | | -0.013324 |
| 7 7 | 1 1 | 128 | | 0.013324 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.535282 |
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | 0.535282 |
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | 0.439406 |
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | -0.439406 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.006103
Printed all double excitations greater than 0.199907
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3264 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1060 %
Double Excitation Contribution : 99.8940 %
||T1||/||T2|| : 0.0326
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 | | 0.014618 |
| 3 3 | 1 1 | 70 | | 0.014618 |
| 5 5 | 1 1 | 85 | | 0.010458 |
| 6 6 | 1 1 | 113 | | -0.013631 |
| 7 7 | 1 1 | 128 | | -0.013631 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.530751 |
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.530751 |
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | 0.444672 |
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | 0.444671 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.006512
Printed all double excitations greater than 0.199894
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5966 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.1732 %
Double Excitation Contribution : 87.8268 %
||T1||/||T2|| : 0.3723
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 | | 0.086781 |
| 1 1 | 2 2 | 29 | | -0.200536 |
| 1 1 | 3 2 | 30 | | -0.130012 |
| 5 5 | 1 1 | 85 | | -0.219353 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 2 | 29 29 | 27730 | -0.880084 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9420
Printed all single excitations greater than 0.069780
Printed all double excitations greater than 0.187432
--------------------------
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 0.7862196520 21.3941250253
2 0.7989582285 21.7407593230
3 0.8235043284 22.4086926793
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.501750018503770
@@ 1 2 -198.489011442068119
@@ 1 3 -198.464465342129500
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.3941 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5095 %
Double Excitation Contribution (+/-): 0.3048 % / 2.1857 %
||T1||/||T2|| : 6.2572
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 | | -0.221462 |
| 2 2 | 1 1 | 55 | | 0.499587 |
| 3 3 | 1 1 | 70 | | 0.499587 |
| 5 5 | 1 1 | 85 | | 0.530062 |
| 6 6 | 1 1 | 113 | | 0.243037 |
| 7 7 | 1 1 | 128 | | 0.243037 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 2 | 81 16 | (-) 13409 | 0.038251 |
| 5 3 7 1 | 1 1 1 2 | 89 16 | (-) 20871 | 0.038251 |
| 5 5 1 1 | 1 1 2 1 | 29 1 | (-) 27702 | 0.073975 |
| 2 5 6 1 | 1 1 1 2 | 114 29 | (-) 33765 | -0.051778 |
| 3 5 7 1 | 1 1 1 2 | 129 29 | (-) 35580 | -0.051778 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.197494
Printed all double excitations greater than 0.031563
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.7408 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3582 %
Double Excitation Contribution (+/-): 0.3440 % / 2.2978 %
||T1||/||T2|| : 6.0706
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 | | 0.530041 |
| 2 2 | 1 1 | 55 | | 0.413580 |
| 3 3 | 1 1 | 70 | | 0.413580 |
| 5 5 | 1 1 | 85 | | -0.504418 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 29 1 | (-) 27702 | -0.087129 |
| 5 5 1 1 | 2 1 2 2 | 30 29 | (-) 27759 | 0.059126 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9426
Printed all single excitations greater than 0.197340
Printed all double excitations greater than 0.032507
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.4087 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7360 %
Double Excitation Contribution (+/-): 0.2993 % / 1.9647 %
||T1||/||T2|| : 6.5704
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 | | -0.651100 |
| 3 3 | 1 1 | 70 | | 0.651100 |
| 6 6 | 1 1 | 113 | | -0.247453 |
| 7 7 | 1 1 | 128 | | 0.247453 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 2 | 81 16 | (-) 13409 | -0.044294 |
| 5 3 7 1 | 1 1 1 2 | 89 16 | (-) 20871 | 0.044294 |
| 2 5 6 1 | 1 1 1 2 | 114 29 | (-) 33765 | 0.065056 |
| 3 5 7 1 | 1 1 1 2 | 129 29 | (-) 35580 | -0.065056 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.197723
Printed all double excitations greater than 0.030093
*******************************************************************************
--------------------------
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 0.0497595009 1.3540248979
2 0.5818387254 15.8326371054
3 0.7536235949 20.5071411907
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.238210169623216
@@ 2 2 -198.706130945139279
@@ 2 3 -198.534346075645800
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.3540 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.4083 %
Double Excitation Contribution : 16.5917 %
||T1||/||T2|| : 2.2421
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 | | 0.908257 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.377593 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.182656
Printed all double excitations greater than 0.081466
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8326 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.2067 %
Double Excitation Contribution : 83.7933 %
||T1||/||T2|| : 0.4398
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 32 | | -0.125439 |
| 5 6 | 1 1 | 81 | | 0.362684 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | -0.871246 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9520
Printed all single excitations greater than 0.080515
Printed all double excitations greater than 0.183077
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.5071 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6131 %
Double Excitation Contribution : 7.3869 %
||T1||/||T2|| : 3.5408
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 | | 0.854954 |
| 5 6 | 2 1 | 82 | | 0.433661 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 5 15 2 1 | 20 99 | 11388 | 0.095775 |
| 6 1 1 5 | 12 15 1 1 | 12 101 | 37828 | 0.156880 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.192471
Printed all double excitations greater than 0.054358
*******************************************************************************
--------------------------
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 0.0260198690 0.7080366520
2 0.5080418595 13.8245222349
3 0.7209444578 19.6178966357
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.261949801568022
@@ 2 2 -198.779927811005791
@@ 2 3 -198.567025212733512
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.7080 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4892 %
Double Excitation Contribution (+/-): 0.1421 % / 3.3687 %
||T1||/||T2|| : 5.2425
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 | | 0.974717 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.163623 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.196458
Printed all double excitations greater than 0.037474
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8245 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 32.6974 %
Double Excitation Contribution (+/-): 2.5933 % / 64.7093 %
||T1||/||T2|| : 0.6970
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 32 | | -0.215473 |
| 1 2 | 3 1 | 33 | | -0.124190 |
| 5 6 | 1 1 | 81 | | 0.491900 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | 0.768284 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9456
Printed all single excitations greater than 0.114363
Printed all double excitations greater than 0.164076
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.6179 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5783 %
Double Excitation Contribution (+/-): 0.3138 % / 2.1080 %
||T1||/||T2|| : 6.3476
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 | | -0.833460 |
| 5 6 | 2 1 | 82 | | -0.514661 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 5 15 2 1 | 20 99 | (-) 11388 | -0.065065 |
| 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | -0.043017 |
| 6 1 1 5 | 12 15 1 1 | 12 101 | (-) 37828 | 0.070820 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.197563
Printed all double excitations greater than 0.031124
*******************************************************************************
--------------------------
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 0.0497595009 1.3540248979
2 0.5818387254 15.8326371054
3 0.7536235949 20.5071411907
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.238210169623187
@@ 3 2 -198.706130945139307
@@ 3 3 -198.534346075645800
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.3540 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.4083 %
Double Excitation Contribution : 16.5917 %
||T1||/||T2|| : 2.2421
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 | | 0.908257 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.377593 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.182656
Printed all double excitations greater than 0.081466
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8326 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.2067 %
Double Excitation Contribution : 83.7933 %
||T1||/||T2|| : 0.4398
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 40 | | -0.125439 |
| 5 7 | 1 1 | 89 | | 0.362684 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | -0.871246 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9520
Printed all single excitations greater than 0.080515
Printed all double excitations greater than 0.183077
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.5071 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6131 %
Double Excitation Contribution : 7.3869 %
||T1||/||T2|| : 3.5408
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 | | 0.854954 |
| 5 7 | 2 1 | 90 | | 0.433661 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 24 24 1 1 | 112 108 | 12524 | 0.095775 |
| 1 1 7 5 | 23 24 1 1 | 112 110 | 38972 | 0.156880 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.192471
Printed all double excitations greater than 0.054358
*******************************************************************************
--------------------------
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 0.0260198690 0.7080366520
2 0.5080418595 13.8245222349
3 0.7209444578 19.6178966357
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.261949801568022
@@ 3 2 -198.779927811005791
@@ 3 3 -198.567025212733512
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.7080 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4892 %
Double Excitation Contribution (+/-): 0.1421 % / 3.3687 %
||T1||/||T2|| : 5.2425
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 | | 0.974717 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.163623 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.196458
Printed all double excitations greater than 0.037474
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8245 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 32.6974 %
Double Excitation Contribution (+/-): 2.5933 % / 64.7093 %
||T1||/||T2|| : 0.6970
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 40 | | -0.215473 |
| 1 3 | 3 1 | 41 | | -0.124190 |
| 5 7 | 1 1 | 89 | | 0.491900 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | 0.768284 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9456
Printed all single excitations greater than 0.114363
Printed all double excitations greater than 0.164076
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.6179 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5783 %
Double Excitation Contribution (+/-): 0.3138 % / 2.1080 %
||T1||/||T2|| : 6.3476
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 | | -0.833460 |
| 5 7 | 2 1 | 90 | | -0.514661 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 24 24 1 1 | 112 108 | (-) 12524 | -0.065065 |
| 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | -0.043017 |
| 1 1 7 5 | 23 24 1 1 | 112 110 | (-) 38972 | 0.070820 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.197563
Printed all double excitations greater than 0.031124
*******************************************************************************
--------------------------
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 0.2308520124 6.2818028040
2 0.7185745755 19.5534088563
3 0.8454443487 23.0057109994
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -199.057117658189867
@@ 4 2 -198.569395095095047
@@ 4 3 -198.442525321897620
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2818 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0475 %
Double Excitation Contribution : 99.9525 %
||T1||/||T2|| : 0.0218
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 | | -0.010485 |
| 3 2 | 1 1 | 17 | | -0.010485 |
| 6 7 | 1 1 | 70 | | 0.009515 |
| 7 6 | 1 1 | 55 | | 0.009515 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | 0.764648 |
| 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | -0.627647 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.004358
Printed all double excitations greater than 0.199953
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.5534 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6653 %
Double Excitation Contribution : 99.3347 %
||T1||/||T2|| : 0.0818
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 | | -0.048420 |
| 3 2 | 1 1 | 17 | | -0.048420 |
| 6 7 | 1 1 | 70 | | -0.029200 |
| 7 6 | 1 1 | 55 | | -0.029200 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.598377 |
| 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | -0.734853 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9510
Printed all single excitations greater than 0.016313
Printed all double excitations greater than 0.199334
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.0057 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3156 %
Double Excitation Contribution : 7.6844 %
||T1||/||T2|| : 3.4660
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 | | -0.650025 |
| 3 2 | 1 1 | 17 | | 0.650033 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 2 | 81 16 | 1821 | 0.079440 |
| 3 5 1 6 | 1 9 2 1 | 16 89 | 10224 | -0.079439 |
| 7 1 2 5 | 7 7 1 1 | 23 93 | 46591 | 0.133653 |
| 3 2 6 6 | 14 5 1 1 | 68 118 | 48736 | -0.133651 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9452
Printed all single excitations greater than 0.192162
Printed all double excitations greater than 0.055441
*******************************************************************************
--------------------------
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 0.2287950361 6.2258296315
2 0.6357154487 17.2986973218
3 0.8235046067 22.4087002506
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -199.059174634492706
@@ 4 2 -198.652254221888683
@@ 4 3 -198.464465063887900
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2258 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1820 %
Double Excitation Contribution (+/-): 0.0681 % / 99.7500 %
||T1||/||T2|| : 0.0427
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 | | 0.019787 |
| 3 2 | 1 1 | 17 | | -0.019787 |
| 6 7 | 1 1 | 70 | | -0.019243 |
| 7 6 | 1 1 | 55 | | 0.019243 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | 0.778076 |
| 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | -0.609111 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.008532
Printed all double excitations greater than 0.199818
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2987 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.2470 %
Double Excitation Contribution (+/-): 0.0991 % / 98.6538 %
||T1||/||T2|| : 0.1124
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 | | 0.064799 |
| 3 2 | 1 1 | 17 | | -0.064799 |
| 6 7 | 1 1 | 70 | | 0.040190 |
| 7 6 | 1 1 | 55 | | -0.040190 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | -0.578042 |
| 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | -0.747281 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9509
Printed all single excitations greater than 0.022334
Printed all double excitations greater than 0.198749
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.4087 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7361 %
Double Excitation Contribution (+/-): 0.2992 % / 1.9647 %
||T1||/||T2|| : 6.5705
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 | | 0.651103 |
| 3 2 | 1 1 | 17 | | 0.651103 |
| 6 7 | 1 1 | 70 | | 0.247445 |
| 7 6 | 1 1 | 55 | | 0.247445 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 2 | 81 16 | (-) 1821 | -0.044304 |
| 3 5 1 6 | 1 9 2 1 | 16 89 | (-) 10224 | 0.044304 |
| 7 1 2 5 | 7 7 1 1 | 23 93 | (-) 46591 | -0.065048 |
| 3 2 6 6 | 14 5 1 1 | 68 118 | (-) 48736 | -0.065048 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.197723
Printed all double excitations greater than 0.030092
*******************************************************************************
--------------------------
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 0.4363241483 11.8729840401
2 0.7134646149 19.4143597560
3 0.7553959477 20.5553693624
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.851645522230456
@@ 5 2 -198.574505055660268
@@ 5 3 -198.532573722893318
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8730 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1269 %
Double Excitation Contribution : 7.8731 %
||T1||/||T2|| : 3.4208
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 | | 0.210783 |
| 3 7 | 1 1 | 129 | | 0.210783 |
| 5 1 | 1 2 | 29 | | 0.890492 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 29 | 4005 | 0.100671 |
| 5 1 1 1 | 2 2 1 2 | 2 29 | 4006 | 0.081004 |
| 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.087700 |
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.114119 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | 0.114119 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.191966
Printed all double excitations greater than 0.056118
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.4144 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9253 %
Double Excitation Contribution : 99.0747 %
||T1||/||T2|| : 0.0966
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 | | -0.061066 |
| 3 7 | 1 1 | 129 | | 0.061066 |
| 6 2 | 1 1 | 57 | | -0.027512 |
| 7 3 | 1 1 | 72 | | 0.027512 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | -0.668918 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | 0.668918 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9507
Printed all single excitations greater than 0.019238
Printed all double excitations greater than 0.199073
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.5554 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.9508 %
Double Excitation Contribution : 93.0492 %
||T1||/||T2|| : 0.2733
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 1 | 1 | | 0.226314 |
| 5 1 | 1 2 | 29 | | 0.116660 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | -0.634130 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | -0.634130 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9322
Printed all single excitations greater than 0.052729
Printed all double excitations greater than 0.192924
*******************************************************************************
--------------------------
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 0.0293003067 0.7973019041
2 0.2354277672 6.4063154271
3 0.2362218230 6.4279227832
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -199.258669363813482
@@ 5 2 -199.052541903347418
@@ 5 3 -199.051747847597198
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.7973 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5257 %
Double Excitation Contribution (+/-): 0.1030 % / 0.3713 %
||T1||/||T2|| : 14.4856
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 | | 0.988384 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003101 |
| 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | 0.007794 |
| 5 1 1 1 | 1 1 2 1 | 29 1 | (-) 29 | -0.006580 |
| 5 1 1 1 | 2 1 2 1 | 30 1 | (-) 30 | 0.010055 |
| 5 1 1 1 | 4 1 2 1 | 32 1 | (-) 32 | 0.007888 |
| 5 1 1 1 | 5 1 2 1 | 33 1 | (-) 33 | 0.004729 |
| 5 1 1 1 | 9 1 2 1 | 37 1 | (-) 37 | -0.005757 |
| 5 1 1 1 | 11 1 2 1 | 39 1 | (-) 39 | 0.005650 |
| 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | -0.007439 |
| 5 1 1 1 | 1 2 2 1 | 29 2 | (-) 172 | -0.002999 |
| 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 4005 | 0.010051 |
| 5 1 1 1 | 2 2 1 2 | 2 29 | (-) 4006 | 0.009318 |
| 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | -0.004130 |
| 5 1 1 1 | 1 3 1 2 | 1 30 | (-) 4148 | -0.002955 |
| 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | 0.004010 |
| 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | 0.004010 |
| 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | -0.006220 |
| 5 1 1 1 | 27 4 2 2 | 55 31 | (-) 4345 | -0.009342 |
| 5 1 1 1 | 24 7 2 2 | 52 34 | (-) 4771 | -0.011227 |
| 5 1 1 1 | 23 8 2 2 | 51 35 | (-) 4913 | 0.005140 |
| 5 1 1 1 | 21 10 2 2 | 49 37 | (-) 5197 | 0.004137 |
| 5 1 1 1 | 18 13 2 2 | 46 40 | (-) 5623 | 0.005116 |
| 5 1 1 1 | 17 14 2 2 | 45 41 | (-) 5765 | 0.003866 |
| 6 1 2 1 | 5 1 1 1 | 61 1 | (-) 61 | 0.003780 |
| 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | -0.007439 |
| 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.005844 |
| 6 1 2 1 | 2 2 1 2 | 58 29 | (+) 4062 | 0.002810 |
| 6 1 2 1 | 1 3 1 2 | 57 30 | (-) 4204 | 0.003377 |
| 7 1 3 1 | 5 1 1 1 | 76 1 | (-) 76 | 0.003780 |
| 7 1 3 1 | 14 1 1 1 | 85 1 | (-) 85 | -0.003074 |
| 7 1 3 1 | 15 1 1 1 | 86 1 | (-) 86 | 0.002987 |
| 7 1 3 1 | 13 2 1 1 | 84 2 | (-) 227 | -0.002837 |
| 7 1 3 1 | 14 2 1 2 | 85 29 | (-) 4089 | -0.002779 |
| 7 1 3 1 | 13 3 1 2 | 84 30 | (+) 4231 | -0.003115 |
| 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | 0.003936 |
| 1 1 5 1 | 14 2 1 2 | 100 29 | (-) 4104 | -0.002779 |
| 1 1 5 1 | 13 3 1 2 | 99 30 | (+) 4246 | -0.003115 |
| 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | 0.003936 |
| 2 1 6 1 | 1 1 1 1 | 114 1 | (+) 114 | 0.003836 |
| 2 1 6 1 | 1 1 1 1 | 114 1 | (-) 114 | -0.006588 |
| 2 1 6 1 | 6 1 1 1 | 119 1 | (-) 119 | -0.003149 |
| 2 1 6 1 | 5 1 1 2 | 118 28 | (+) 3979 | 0.004057 |
| 3 1 7 1 | 1 1 1 1 | 129 1 | (+) 129 | 0.003836 |
| 3 1 7 1 | 1 1 1 1 | 129 1 | (-) 129 | -0.006588 |
| 3 1 7 1 | 6 1 1 1 | 134 1 | (-) 134 | -0.003149 |
| 5 2 1 2 | 28 4 1 1 | 28 58 | (-) 8179 | 0.005437 |
| 5 2 1 2 | 23 9 1 1 | 23 63 | (-) 8889 | 0.002931 |
| 2 2 6 2 | 3 2 1 1 | 116 56 | (+) 7981 | -0.003374 |
| 2 2 6 2 | 3 2 1 1 | 116 56 | (-) 7981 | -0.004596 |
| 2 2 6 2 | 4 2 1 1 | 117 56 | (-) 7982 | -0.003192 |
| 2 2 6 2 | 7 2 1 1 | 120 56 | (+) 7985 | 0.003050 |
| 2 2 6 2 | 7 2 1 1 | 120 56 | (-) 7985 | 0.003953 |
| 2 2 6 2 | 1 4 1 1 | 114 58 | (-) 8265 | -0.003190 |
| 2 2 6 2 | 5 4 1 1 | 118 58 | (-) 8269 | 0.003347 |
| 5 3 1 3 | 13 4 1 1 | 13 73 | (-) 10309 | 0.005437 |
| 5 3 1 3 | 8 9 1 1 | 8 78 | (-) 11019 | 0.002931 |
| 1 3 5 3 | 15 2 1 1 | 101 71 | (+) 10111 | -0.003374 |
| 1 3 5 3 | 15 2 1 1 | 101 71 | (-) 10111 | -0.004596 |
| 1 3 5 3 | 16 2 1 1 | 102 71 | (-) 10112 | -0.003192 |
| 1 3 5 3 | 19 2 1 1 | 105 71 | (+) 10115 | 0.003050 |
| 1 3 5 3 | 19 2 1 1 | 105 71 | (-) 10115 | 0.003953 |
| 1 3 5 3 | 13 4 1 1 | 99 73 | (-) 10395 | -0.003190 |
| 1 3 5 3 | 17 4 1 1 | 103 73 | (-) 10399 | 0.003347 |
| 7 5 3 5 | 15 2 1 1 | 86 86 | (-) 12241 | -0.003776 |
| 7 5 3 5 | 11 6 1 1 | 82 90 | (-) 12809 | -0.002772 |
| 7 5 3 5 | 15 6 1 1 | 86 90 | (-) 12813 | 0.002825 |
| 1 5 5 5 | 1 2 1 1 | 87 86 | (-) 12242 | -0.003004 |
| 1 5 5 5 | 4 2 1 1 | 90 86 | (-) 12245 | 0.003371 |
| 3 5 7 5 | 13 3 1 1 | 141 87 | (-) 12439 | -0.002922 |
| 6 6 2 6 | 3 1 1 1 | 59 113 | (+) 16075 | -0.004179 |
| 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | -0.005773 |
| 6 6 2 6 | 4 1 1 1 | 60 113 | (+) 16076 | -0.003749 |
| 6 6 2 6 | 4 1 1 1 | 60 113 | (-) 16076 | -0.004949 |
| 6 6 2 6 | 7 1 1 1 | 63 113 | (+) 16079 | 0.003581 |
| 6 6 2 6 | 7 1 1 1 | 63 113 | (-) 16079 | 0.004778 |
| 6 6 2 6 | 3 2 1 1 | 59 114 | (+) 16218 | 0.003148 |
| 6 6 2 6 | 1 3 1 1 | 57 115 | (+) 16359 | -0.002807 |
| 6 6 2 6 | 1 3 1 1 | 57 115 | (-) 16359 | -0.003605 |
| 6 6 2 6 | 5 3 1 1 | 61 115 | (+) 16363 | 0.003001 |
| 6 6 2 6 | 5 3 1 1 | 61 115 | (-) 16363 | 0.003781 |
| 1 6 5 6 | 23 7 1 1 | 109 119 | (-) 16983 | -0.003810 |
| 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | -0.003199 |
| 2 6 6 6 | 1 2 1 1 | 114 114 | (-) 16273 | 0.006265 |
| 5 7 1 7 | 16 1 2 1 | 44 128 | (+) 18205 | -0.004179 |
| 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | -0.005773 |
| 5 7 1 7 | 17 1 2 1 | 45 128 | (+) 18206 | -0.003749 |
| 5 7 1 7 | 17 1 2 1 | 45 128 | (-) 18206 | -0.004949 |
| 5 7 1 7 | 20 1 2 1 | 48 128 | (+) 18209 | 0.003581 |
| 5 7 1 7 | 20 1 2 1 | 48 128 | (-) 18209 | 0.004778 |
| 5 7 1 7 | 16 2 2 1 | 44 129 | (+) 18348 | 0.003148 |
| 5 7 1 7 | 14 3 2 1 | 42 130 | (+) 18489 | -0.002807 |
| 5 7 1 7 | 14 3 2 1 | 42 130 | (-) 18489 | -0.003605 |
| 5 7 1 7 | 18 3 2 1 | 46 130 | (+) 18493 | 0.003001 |
| 5 7 1 7 | 18 3 2 1 | 46 130 | (-) 18493 | 0.003781 |
| 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | -0.003199 |
| 1 7 5 7 | 13 2 1 1 | 99 129 | (-) 18403 | 0.006265 |
| 1 7 5 7 | 8 7 1 1 | 94 134 | (-) 19113 | -0.003810 |
| 2 2 5 1 | 15 1 1 2 | 81 16 | (-) 22127 | -0.006707 |
| 2 2 5 1 | 15 3 1 2 | 81 18 | (-) 22359 | -0.003035 |
| 2 2 5 1 | 15 5 1 2 | 81 20 | (-) 22591 | 0.003075 |
| 6 1 1 2 | 2 1 1 1 | 2 31 | (+) 23788 | -0.004212 |
| 6 1 1 2 | 2 1 1 1 | 2 31 | (-) 23788 | -0.003286 |
| 6 1 1 2 | 1 1 2 1 | 16 31 | (-) 23802 | 0.007827 |
| 6 1 1 2 | 4 1 2 1 | 19 31 | (-) 23805 | 0.003888 |
| 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | 0.003069 |
| 2 1 5 2 | 1 1 1 1 | 67 31 | (-) 23853 | -0.003050 |
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.003432 |
| 2 6 5 5 | 15 3 1 1 | 81 68 | (+) 28159 | -0.003559 |
| 4 3 6 1 | 8 1 1 2 | 89 16 | (-) 35591 | -0.006707 |
| 4 3 6 1 | 8 3 1 2 | 89 18 | (-) 35823 | -0.003035 |
| 4 3 6 1 | 8 5 1 2 | 89 20 | (-) 36055 | 0.003075 |
| 7 1 1 3 | 2 1 1 1 | 2 39 | (+) 38172 | -0.004212 |
| 7 1 1 3 | 2 1 1 1 | 2 39 | (-) 38172 | -0.003286 |
| 7 1 1 3 | 1 1 2 1 | 16 39 | (-) 38186 | 0.007827 |
| 7 1 1 3 | 4 1 2 1 | 19 39 | (-) 38189 | 0.003888 |
| 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | 0.003069 |
| 3 1 5 3 | 1 1 1 1 | 67 39 | (-) 38237 | -0.003050 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.003432 |
| 4 7 6 5 | 8 3 1 1 | 89 68 | (+) 41623 | -0.003559 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.199525
Printed all double excitations greater than 0.002755
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4063 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2037 %
Double Excitation Contribution (+/-): 0.0666 % / 99.7297 %
||T1||/||T2|| : 0.0452
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 | | 0.024751 |
| 3 7 | 1 1 | 129 | | -0.024751 |
| 6 2 | 1 1 | 57 | | -0.016055 |
| 7 3 | 1 1 | 72 | | 0.016055 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | 0.699021 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.699021 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.009026
Printed all double excitations greater than 0.199796
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.4279 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2602 %
Double Excitation Contribution (+/-): 0.0662 % / 99.6737 %
||T1||/||T2|| : 0.0511
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 | | -0.024828 |
| 3 7 | 1 1 | 129 | | -0.024828 |
| 5 1 | 1 2 | 29 | | -0.021601 |
| 6 2 | 1 1 | 57 | | 0.016101 |
| 7 3 | 1 1 | 72 | | 0.016101 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.698798 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.698798 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.010201
Printed all double excitations greater than 0.199740
*******************************************************************************
--------------------------
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 0.0764813840 2.0811643257
2 0.5536234318 15.0648599100
3 0.7167029163 19.5024784196
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.211488286524514
@@ 6 2 -198.734346238765255
@@ 6 3 -198.571266754261643
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.0812 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.3736 %
Double Excitation Contribution : 21.6264 %
||T1||/||T2|| : 1.9037
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 | | 0.880598 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.438227 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.177058
Printed all double excitations greater than 0.093008
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0649 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 21.5011 %
Double Excitation Contribution : 78.4989 %
||T1||/||T2|| : 0.5234
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 | | -0.129813 |
| 5 2 | 1 1 | 31 | | 0.429201 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | -0.839138 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9514
Printed all single excitations greater than 0.092738
Printed all double excitations greater than 0.177199
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.5025 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7149 %
Double Excitation Contribution : 7.2851 %
||T1||/||T2|| : 3.5674
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 | | 0.934192 |
| 5 2 | 2 1 | 32 | | 0.198615 |
+-----------------------------------------------------------------------------+
| 3 2 7 1 | 5 8 1 2 | 133 23 | 3279 | 0.164355 |
| 4 1 7 1 | 4 10 1 2 | 112 37 | 20876 | 0.083906 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.192577
Printed all double excitations greater than 0.053982
*******************************************************************************
--------------------------
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 0.0653166601 1.7773567329
2 0.4732978898 12.8790907250
3 0.6962861712 18.9469105239
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.222653010465422
@@ 6 2 -198.814671780756669
@@ 6 3 -198.591683499377183
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.7774 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2563 %
Double Excitation Contribution (+/-): 0.1178 % / 4.6259 %
||T1||/||T2|| : 4.4811
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 | | 0.968959 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.198931 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.195199
Printed all double excitations greater than 0.043560
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8791 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 42.0765 %
Double Excitation Contribution (+/-): 1.8199 % / 56.1036 %
||T1||/||T2|| : 0.8523
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 | | -0.219025 |
| 5 2 | 1 1 | 31 | | 0.579588 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | -0.711750 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9437
Printed all single excitations greater than 0.129733
Printed all double excitations greater than 0.152215
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.9469 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7208 %
Double Excitation Contribution (+/-): 0.3986 % / 1.8806 %
||T1||/||T2|| : 6.5479
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 | | 0.937281 |
| 5 2 | 2 1 | 32 | | 0.284714 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 13 10 1 2 | 13 25 | (-) 3445 | -0.031350 |
| 3 2 7 1 | 5 8 1 2 | 133 23 | (-) 3279 | 0.079389 |
| 4 1 7 1 | 4 10 1 2 | 112 37 | (+) 20876 | -0.041038 |
| 4 1 7 1 | 4 10 1 2 | 112 37 | (-) 20876 | 0.050275 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.197708
Printed all double excitations greater than 0.030194
*******************************************************************************
--------------------------
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 0.0764813840 2.0811643257
2 0.5536234318 15.0648599100
3 0.7167029163 19.5024784196
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.211488286524514
@@ 7 2 -198.734346238765255
@@ 7 3 -198.571266754261643
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.0812 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.3736 %
Double Excitation Contribution : 21.6264 %
||T1||/||T2|| : 1.9037
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 | | 0.880598 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.438227 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.177058
Printed all double excitations greater than 0.093008
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0649 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 21.5011 %
Double Excitation Contribution : 78.4989 %
||T1||/||T2|| : 0.5234
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 | | -0.129813 |
| 5 3 | 1 1 | 39 | | 0.429201 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | -0.839138 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9514
Printed all single excitations greater than 0.092738
Printed all double excitations greater than 0.177199
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.5025 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7149 %
Double Excitation Contribution : 7.2851 %
||T1||/||T2|| : 3.5674
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 | | 0.934192 |
| 5 3 | 2 1 | 40 | | 0.198615 |
+-----------------------------------------------------------------------------+
| 3 3 7 1 | 13 8 1 2 | 141 23 | 3287 | 0.164355 |
| 4 1 6 1 | 7 20 1 2 | 88 47 | 31756 | 0.083906 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.192577
Printed all double excitations greater than 0.053982
*******************************************************************************
--------------------------
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 0.0653166601 1.7773567329
2 0.4732978898 12.8790907250
3 0.6962861712 18.9469105239
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.222653010465422
@@ 7 2 -198.814671780756640
@@ 7 3 -198.591683499377154
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.7774 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2563 %
Double Excitation Contribution (+/-): 0.1178 % / 4.6259 %
||T1||/||T2|| : 4.4811
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 | | 0.968959 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.198931 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.195199
Printed all double excitations greater than 0.043560
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8791 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 42.0765 %
Double Excitation Contribution (+/-): 1.8199 % / 56.1036 %
||T1||/||T2|| : 0.8523
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 | | -0.219025 |
| 5 3 | 1 1 | 39 | | 0.579588 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | -0.711750 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9437
Printed all single excitations greater than 0.129733
Printed all double excitations greater than 0.152215
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.9469 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7208 %
Double Excitation Contribution (+/-): 0.3986 % / 1.8806 %
||T1||/||T2|| : 6.5479
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 | | 0.937281 |
| 5 3 | 2 1 | 40 | | 0.284714 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 21 10 1 2 | 21 25 | (-) 3453 | -0.031350 |
| 3 3 7 1 | 13 8 1 2 | 141 23 | (-) 3287 | 0.079389 |
| 4 1 6 1 | 7 20 1 2 | 88 47 | (+) 31756 | -0.041038 |
| 4 1 6 1 | 7 20 1 2 | 88 47 | (-) 31756 | 0.050275 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.197708
Printed all double excitations greater than 0.030194
*******************************************************************************
--------------------------
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 0.2341675384 6.3720228561
2 0.7134645205 19.4143571877
3 0.8109616237 22.0673883213
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -199.053802132181772
@@ 8 2 -198.574505150046377
@@ 8 3 -198.477008046877984
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3720 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0515 %
Double Excitation Contribution : 99.9485 %
||T1||/||T2|| : 0.0227
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 | | -0.012445 |
| 3 6 | 1 1 | 55 | | 0.012445 |
| 6 3 | 1 1 | 32 | | 0.008113 |
| 7 2 | 1 1 | 17 | | -0.008113 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | -0.699751 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | 0.699751 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.004539
Printed all double excitations greater than 0.199948
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.4144 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9255 %
Double Excitation Contribution : 99.0745 %
||T1||/||T2|| : 0.0967
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 | | 0.061073 |
| 3 6 | 1 1 | 55 | | 0.061073 |
| 6 3 | 1 1 | 32 | | 0.027517 |
| 7 2 | 1 1 | 17 | | 0.027518 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | 0.668916 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | 0.668916 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9507
Printed all single excitations greater than 0.019241
Printed all double excitations greater than 0.199072
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.0674 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7153 %
Double Excitation Contribution : 7.2847 %
||T1||/||T2|| : 3.5676
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 | | 0.669232 |
| 3 6 | 1 1 | 55 | | 0.669198 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | 0.125305 |
| 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | 0.125311 |
| 6 4 1 2 | 1 1 2 1 | 16 31 | 15508 | 0.066987 |
| 7 1 1 2 | 1 9 2 1 | 16 39 | 29892 | 0.066990 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.192578
Printed all double excitations greater than 0.053980
*******************************************************************************
--------------------------
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 0.2354278413 6.4063174436
2 0.6293433092 17.1253025865
3 0.7934109187 21.5898093449
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -199.052541829241193
@@ 8 2 -198.658626361357420
@@ 8 3 -198.494558751861604
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4063 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2037 %
Double Excitation Contribution (+/-): 0.0666 % / 99.7298 %
||T1||/||T2|| : 0.0452
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 | | -0.024751 |
| 3 6 | 1 1 | 55 | | -0.024751 |
| 6 3 | 1 1 | 32 | | 0.016055 |
| 7 2 | 1 1 | 17 | | 0.016055 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.699021 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | -0.699021 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.009026
Printed all double excitations greater than 0.199796
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1253 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.3573 %
Double Excitation Contribution (+/-): 0.1006 % / 98.5421 %
||T1||/||T2|| : 0.1173
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 | | -0.069617 |
| 3 6 | 1 1 | 55 | | 0.069617 |
| 6 3 | 1 1 | 32 | | -0.038868 |
| 7 2 | 1 1 | 17 | | 0.038868 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.667309 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | 0.667309 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9504
Printed all single excitations greater than 0.023301
Printed all double excitations greater than 0.198638
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.5898 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9502 %
Double Excitation Contribution (+/-): 0.3539 % / 1.6959 %
||T1||/||T2|| : 6.9128
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 | | 0.678123 |
| 3 6 | 1 1 | 55 | | 0.678123 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | 0.061519 |
| 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | 0.061519 |
| 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | -0.030635 |
| 6 4 1 2 | 1 1 2 1 | 16 31 | (-) 15508 | 0.033995 |
| 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | -0.030635 |
| 7 1 1 2 | 1 9 2 1 | 16 39 | (-) 29892 | 0.033995 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.197940
Printed all double excitations greater than 0.028634
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 : -199.2879696705520018
Iter. 1: Coupled cluster CC3 energy : -199.3252018172375415
Iter. 2: Coupled cluster CC3 energy : -199.3197855221665975
Iter. 3: Coupled cluster CC3 energy : -199.3257474825840916
Iter. 4: Coupled cluster CC3 energy : -199.3263912119383576
Iter. 5: Coupled cluster CC3 energy : -199.3263105464280898
Iter. 6: Coupled cluster CC3 energy : -199.3263779144116086
Iter. 7: Coupled cluster CC3 energy : -199.3263513306091852
Iter. 8: Coupled cluster CC3 energy : -199.3263464801760563
Iter. 9: Coupled cluster CC3 energy : -199.3263569276885789
Iter. 10: Coupled cluster CC3 energy : -199.3263540346472098
Iter. 11: Coupled cluster CC3 energy : -199.3263591429691814
Iter. 12: Coupled cluster CC3 energy : -199.3263592521302314
Iter. 13: Coupled cluster CC3 energy : -199.3263608632038313
Iter. 14: Coupled cluster CC3 energy : -199.3263583586286813
Iter. 15: Coupled cluster CC3 energy : -199.3263588401760842
Iter. 16: Coupled cluster CC3 energy : -199.3263592019030170
Iter. 17: Coupled cluster CC3 energy : -199.3263594135833046
Iter. 18: Coupled cluster CC3 energy : -199.3263593906813469
Iter. 19: Coupled cluster CC3 energy : -199.3263594624770576
Iter. 20: Coupled cluster CC3 energy : -199.3263594646879824
CC3 energy converged to within 0.10D-07 is -199.326359464688
Final 2-norm of the CC vector function: 3.07052442D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.6622461580
Total RSTAR energy: -199.2879696706
Total CC3 energy: -199.3263594647
+--------------------------------------------+
! 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= 0.573165
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0910685599 2.4781015718
2 0.0938287211 2.5532093801
3 0.4566437341 12.4259080948
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -199.235290904826911
@@ 1 2 -199.232530743575950
@@ 1 3 -198.869715730618566
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.4781 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0490 %
Double Excitation Contribution : 99.9510 %
||T1||/||T2|| : 0.0221
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 | | 0.009606 |
| 3 3 | 1 1 | 70 | | -0.009606 |
| 6 6 | 1 1 | 113 | | -0.009477 |
| 6 6 | 5 1 | 117 | | 0.004763 |
| 7 7 | 1 1 | 128 | | 0.009477 |
| 7 7 | 5 1 | 132 | | -0.004763 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.547318 |
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | 0.547318 |
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | 0.424407 |
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | -0.424407 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.004429
Printed all double excitations greater than 0.199951
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 2.5532 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0573 %
Double Excitation Contribution : 99.9427 %
||T1||/||T2|| : 0.0240
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 | | 0.009676 |
| 3 3 | 1 1 | 70 | | 0.009676 |
| 5 5 | 1 1 | 85 | | 0.007977 |
| 6 6 | 1 1 | 113 | | -0.009737 |
| 7 7 | 1 1 | 128 | | -0.009737 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.536358 |
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.536358 |
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | 0.437902 |
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | 0.437902 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.004789
Printed all double excitations greater than 0.199943
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.4259 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.4246 %
Double Excitation Contribution : 93.5754 %
||T1||/||T2|| : 0.2620
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 | | 0.056341 |
| 1 1 | 2 2 | 29 | | -0.138820 |
| 1 1 | 3 2 | 30 | | -0.101994 |
| 5 5 | 1 1 | 85 | | -0.164121 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 2 | 29 29 | 27730 | -0.816585 |
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | 0.250428 |
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | 0.250428 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9231
Printed all single excitations greater than 0.050694
Printed all double excitations greater than 0.193469
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= 0.456644
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.094455 2.570241
2 0.097156 2.643761
3 0.461185 12.549475
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= 0.461185
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.094326 2.566749
2 0.097032 2.640374
3 0.461014 12.544836
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= 0.461014
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.094331 2.566878
2 0.097037 2.640501
3 0.461020 12.544981
Converged root to diff. -0.000005 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -198.865339875690694
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.5669 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0502 %
Double Excitation Contribution : 99.9498 %
||T1||/||T2|| : 0.0224
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 | | 0.009771 |
| 3 3 | 1 1 | 70 | | -0.009771 |
| 6 6 | 1 1 | 113 | | -0.009606 |
| 6 6 | 5 1 | 117 | | 0.004764 |
| 7 7 | 1 1 | 128 | | 0.009606 |
| 7 7 | 5 1 | 132 | | -0.004764 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.546513 |
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | 0.546513 |
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | 0.425297 |
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | -0.425297 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.004481
Printed all double excitations greater than 0.199950
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 2.6405 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0586 %
Double Excitation Contribution : 99.9414 %
||T1||/||T2|| : 0.0242
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 | | 0.009846 |
| 3 3 | 1 1 | 70 | | 0.009846 |
| 5 5 | 1 1 | 85 | | 0.007998 |
| 6 6 | 1 1 | 113 | | -0.009870 |
| 7 7 | 1 1 | 128 | | -0.009870 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.535923 |
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.535923 |
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | 0.438301 |
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | 0.438301 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.004841
Printed all double excitations greater than 0.199941
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.5450 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.5856 %
Double Excitation Contribution : 93.4144 %
||T1||/||T2|| : 0.2655
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 | | 0.057071 |
| 1 1 | 2 2 | 29 | | -0.141361 |
| 1 1 | 3 2 | 30 | | -0.103331 |
| 5 5 | 1 1 | 85 | | -0.165503 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 2 | 29 29 | 27730 | -0.823303 |
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | 0.242159 |
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | 0.242159 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9254
Printed all single excitations greater than 0.051325
Printed all double excitations greater than 0.193302
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= 0.097037
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.103849 2.825879
2 0.106413 2.895650
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= 0.106413
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.103622 2.819706
2 0.106190 2.889574
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= 0.106190
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.103628 2.819851
2 0.106195 2.889717
Converged root to diff. -0.000005 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -199.220164307375711
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8199 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0533 %
Double Excitation Contribution : 99.9467 %
||T1||/||T2|| : 0.0231
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 | | 0.010192 |
| 3 3 | 1 1 | 70 | | -0.010192 |
| 6 6 | 1 1 | 113 | | -0.009947 |
| 6 6 | 5 1 | 117 | | 0.004770 |
| 7 7 | 1 1 | 128 | | 0.009947 |
| 7 7 | 5 1 | 132 | | -0.004770 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.544528 |
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | 0.544528 |
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | 0.427469 |
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | -0.427469 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.004617
Printed all double excitations greater than 0.199947
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 2.8897 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0618 %
Double Excitation Contribution : 99.9382 %
||T1||/||T2|| : 0.0249
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 | | 0.010277 |
| 3 3 | 1 1 | 70 | | 0.010277 |
| 5 5 | 1 1 | 85 | | 0.008085 |
| 6 6 | 1 1 | 113 | | -0.010184 |
| 7 7 | 1 1 | 128 | | -0.010184 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.534837 |
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.534837 |
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | 0.439291 |
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | 0.439291 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.004972
Printed all double excitations greater than 0.199938
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.103628
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.103689 2.821518
Converged root to diff. -0.000061 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -199.222670565442257
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8215 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0533 %
Double Excitation Contribution : 99.9467 %
||T1||/||T2|| : 0.0231
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 | | 0.010192 |
| 3 3 | 1 1 | 70 | | -0.010192 |
| 6 6 | 1 1 | 113 | | -0.009947 |
| 6 6 | 5 1 | 117 | | 0.004770 |
| 7 7 | 1 1 | 128 | | 0.009947 |
| 7 7 | 5 1 | 132 | | -0.004770 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.544528 |
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | 0.544528 |
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | 0.427469 |
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | -0.427469 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.004617
Printed all double excitations greater than 0.199947
--------------------------
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= 0.823504
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7736765310 21.0528093385
2 0.7837781430 21.3276881838
3 0.7961530054 21.6644253207
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.552682933715090
@@ 1 2 -198.542581321717108
@@ 1 3 -198.530206459258011
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.0528 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 40.6930 %
Double Excitation Contribution (+/-): 19.8295 % / 39.4775 %
||T1||/||T2|| : 0.8283
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 | | -0.163065 |
| 2 2 | 1 1 | 55 | | 0.175838 |
| 3 3 | 1 1 | 70 | | 0.175838 |
| 5 5 | 1 1 | 85 | | 0.540797 |
+-----------------------------------------------------------------------------+
| 5 1 6 2 | 1 1 1 1 | 81 31 | (+) 13424 | 0.306090 |
| 5 1 6 2 | 1 1 1 1 | 81 31 | (-) 13424 | -0.280743 |
| 5 1 7 3 | 1 1 1 1 | 89 39 | (+) 20894 | 0.306090 |
| 5 1 7 3 | 1 1 1 1 | 89 39 | (-) 20894 | -0.280743 |
| 1 5 6 2 | 1 1 1 1 | 82 31 | (-) 40943 | -0.300886 |
| 1 5 7 3 | 1 1 1 1 | 90 39 | (-) 48421 | -0.300886 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9524
Printed all single excitations greater than 0.127582
Printed all double excitations greater than 0.154022
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.3277 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3349 %
Double Excitation Contribution (+/-): 0.9899 % / 7.6752 %
||T1||/||T2|| : 3.2466
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 | | 0.527984 |
| 3 3 | 1 1 | 70 | | 0.527984 |
| 5 5 | 1 1 | 85 | | 0.423928 |
| 6 6 | 1 1 | 113 | | 0.254278 |
| 7 7 | 1 1 | 128 | | 0.254278 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 2 | 81 16 | (-) 13409 | 0.091654 |
| 5 1 6 2 | 1 1 1 1 | 81 31 | (-) 13424 | 0.090279 |
| 5 3 7 1 | 1 1 1 2 | 89 16 | (-) 20871 | 0.091654 |
| 5 1 7 3 | 1 1 1 1 | 89 39 | (-) 20894 | 0.090279 |
| 5 5 1 1 | 1 1 2 1 | 29 1 | (-) 27702 | 0.076493 |
| 2 5 6 1 | 1 1 1 2 | 114 29 | (-) 33765 | -0.067186 |
| 3 5 7 1 | 1 1 1 2 | 129 29 | (-) 35580 | -0.067186 |
| 1 5 6 2 | 1 1 1 1 | 82 31 | (-) 40943 | 0.087155 |
| 1 5 7 3 | 1 1 1 1 | 90 39 | (-) 48421 | 0.087155 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.191139
Printed all double excitations greater than 0.058873
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.6644 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8142 %
Double Excitation Contribution (+/-): 0.9130 % / 5.2728 %
||T1||/||T2|| : 3.8944
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 | | 0.553669 |
| 2 2 | 1 1 | 55 | | 0.343960 |
| 3 3 | 1 1 | 70 | | 0.343960 |
| 5 5 | 1 1 | 85 | | -0.566801 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 2 | 81 16 | (-) 13409 | 0.059225 |
| 5 1 6 2 | 1 1 1 1 | 81 31 | (+) 13424 | 0.050463 |
| 5 3 7 1 | 1 1 1 2 | 89 16 | (-) 20871 | 0.059225 |
| 5 1 7 3 | 1 1 1 1 | 89 39 | (+) 20894 | 0.050463 |
| 5 5 1 1 | 1 1 2 1 | 29 1 | (-) 27702 | -0.132022 |
| 5 5 1 1 | 2 1 2 2 | 30 29 | (-) 27759 | 0.078083 |
| 1 5 6 2 | 1 1 1 1 | 82 31 | (-) 40943 | -0.054061 |
| 1 5 7 3 | 1 1 1 1 | 90 39 | (-) 48421 | -0.054061 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9518
Printed all single excitations greater than 0.193715
Printed all double excitations greater than 0.049743
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= 0.796153
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.774587 21.077589
2 0.784012 21.334042
3 0.796369 21.670316
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= 0.796369
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.774580 21.077407
2 0.784011 21.334022
3 0.796369 21.670292
Converged root to diff. 0.000001 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -198.529990865124688
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.0774 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 44.4497 %
Double Excitation Contribution (+/-): 18.5735 % / 36.9768 %
||T1||/||T2|| : 0.8945
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 | | -0.171827 |
| 2 2 | 1 1 | 55 | | 0.193652 |
| 3 3 | 1 1 | 70 | | 0.193652 |
| 5 5 | 1 1 | 85 | | 0.556537 |
+-----------------------------------------------------------------------------+
| 5 1 6 2 | 1 1 1 1 | 81 31 | (+) 13424 | 0.296047 |
| 5 1 6 2 | 1 1 1 1 | 81 31 | (-) 13424 | -0.270300 |
| 5 1 7 3 | 1 1 1 1 | 89 39 | (+) 20894 | 0.296047 |
| 5 1 7 3 | 1 1 1 1 | 89 39 | (-) 20894 | -0.270300 |
| 1 5 6 2 | 1 1 1 1 | 82 31 | (-) 40943 | -0.289894 |
| 1 5 7 3 | 1 1 1 1 | 90 39 | (-) 48421 | -0.289894 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9507
Printed all single excitations greater than 0.133341
Printed all double excitations greater than 0.149064
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.3340 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8096 %
Double Excitation Contribution (+/-): 1.1439 % / 8.0465 %
||T1||/||T2|| : 3.1434
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 | | 0.531950 |
| 3 3 | 1 1 | 70 | | 0.531950 |
| 5 5 | 1 1 | 85 | | 0.408314 |
| 6 6 | 1 1 | 113 | | 0.256027 |
| 7 7 | 1 1 | 128 | | 0.256027 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 2 | 81 16 | (-) 13409 | 0.091489 |
| 5 1 6 2 | 1 1 1 1 | 81 31 | (+) 13424 | -0.060639 |
| 5 1 6 2 | 1 1 1 1 | 81 31 | (-) 13424 | 0.095849 |
| 5 3 7 1 | 1 1 1 2 | 89 16 | (-) 20871 | 0.091489 |
| 5 1 7 3 | 1 1 1 1 | 89 39 | (+) 20894 | -0.060639 |
| 5 1 7 3 | 1 1 1 1 | 89 39 | (-) 20894 | 0.095849 |
| 5 5 1 1 | 1 1 2 1 | 29 1 | (-) 27702 | 0.073223 |
| 2 5 6 1 | 1 1 1 2 | 114 29 | (-) 33765 | -0.067075 |
| 3 5 7 1 | 1 1 1 2 | 129 29 | (-) 35580 | -0.067075 |
| 1 5 6 2 | 1 1 1 1 | 82 31 | (-) 40943 | 0.093050 |
| 1 5 7 3 | 1 1 1 1 | 90 39 | (-) 48421 | 0.093050 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.190588
Printed all double excitations greater than 0.060631
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.6703 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7131 %
Double Excitation Contribution (+/-): 0.9496 % / 5.3373 %
||T1||/||T2|| : 3.8608
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 | | 0.554399 |
| 2 2 | 1 1 | 55 | | 0.341377 |
| 3 3 | 1 1 | 70 | | 0.341377 |
| 5 5 | 1 1 | 85 | | -0.569040 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 2 | 81 16 | (-) 13409 | 0.058282 |
| 5 1 6 2 | 1 1 1 1 | 81 31 | (+) 13424 | 0.052375 |
| 5 3 7 1 | 1 1 1 2 | 89 16 | (-) 20871 | 0.058282 |
| 5 1 7 3 | 1 1 1 1 | 89 39 | (+) 20894 | 0.052375 |
| 5 5 1 1 | 1 1 2 1 | 29 1 | (-) 27702 | -0.132267 |
| 5 5 1 1 | 2 1 2 2 | 30 29 | (-) 27759 | 0.078143 |
| 1 5 6 2 | 1 1 1 1 | 82 31 | (-) 40943 | -0.056327 |
| 1 5 7 3 | 1 1 1 1 | 90 39 | (-) 48421 | -0.056327 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9521
Printed all single excitations greater than 0.193611
Printed all double excitations greater than 0.050148
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= 0.784011
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.774979 21.088262
2 0.784121 21.337016
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= 0.784121
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.774976 21.088179
2 0.784121 21.337010
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -198.542238767602782
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.0882 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 46.2554 %
Double Excitation Contribution (+/-): 17.9562 % / 35.7884 %
||T1||/||T2|| : 0.9277
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 | | -0.175590 |
| 2 2 | 1 1 | 55 | | 0.202237 |
| 3 3 | 1 1 | 70 | | 0.202237 |
| 5 5 | 1 1 | 85 | | 0.563515 |
+-----------------------------------------------------------------------------+
| 5 1 6 2 | 1 1 1 1 | 81 31 | (+) 13424 | 0.290994 |
| 5 1 6 2 | 1 1 1 1 | 81 31 | (-) 13424 | -0.265188 |
| 5 1 7 3 | 1 1 1 1 | 89 39 | (+) 20894 | 0.290994 |
| 5 1 7 3 | 1 1 1 1 | 89 39 | (-) 20894 | -0.265188 |
| 1 5 6 2 | 1 1 1 1 | 82 31 | (-) 40943 | -0.284523 |
| 1 5 7 3 | 1 1 1 1 | 90 39 | (-) 48421 | -0.284523 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9498
Printed all single excitations greater than 0.136023
Printed all double excitations greater than 0.146621
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.3370 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5324 %
Double Excitation Contribution (+/-): 1.2264 % / 8.2412 %
||T1||/||T2|| : 3.0923
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 | | 0.533826 |
| 3 3 | 1 1 | 70 | | 0.533826 |
| 5 5 | 1 1 | 85 | | 0.400314 |
| 6 6 | 1 1 | 113 | | 0.256799 |
| 7 7 | 1 1 | 128 | | 0.256799 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 2 | 81 16 | (-) 13409 | 0.091437 |
| 5 1 6 2 | 1 1 1 1 | 81 31 | (+) 13424 | -0.063758 |
| 5 1 6 2 | 1 1 1 1 | 81 31 | (-) 13424 | 0.098545 |
| 5 3 7 1 | 1 1 1 2 | 89 16 | (-) 20871 | 0.091437 |
| 5 1 7 3 | 1 1 1 1 | 89 39 | (+) 20894 | -0.063758 |
| 5 1 7 3 | 1 1 1 1 | 89 39 | (-) 20894 | 0.098545 |
| 5 5 1 1 | 1 1 2 1 | 29 1 | (-) 27702 | 0.071573 |
| 2 5 6 1 | 1 1 1 2 | 114 29 | (-) 33765 | -0.067018 |
| 3 5 7 1 | 1 1 1 2 | 129 29 | (-) 35580 | -0.067018 |
| 1 5 6 2 | 1 1 1 1 | 82 31 | (-) 40943 | 0.095982 |
| 1 5 7 3 | 1 1 1 1 | 90 39 | (-) 48421 | 0.095982 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.190297
Printed all double excitations greater than 0.061539
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.774976
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.775266 21.096067
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.775266
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.775261 21.095912
Converged root to diff. 0.000006 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -198.551098943385171
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.0959 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 47.6050 %
Double Excitation Contribution (+/-): 17.5114 % / 34.8836 %
||T1||/||T2|| : 0.9532
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 | | -0.178557 |
| 2 2 | 1 1 | 55 | | 0.208539 |
| 3 3 | 1 1 | 70 | | 0.208539 |
| 5 5 | 1 1 | 85 | | 0.568508 |
+-----------------------------------------------------------------------------+
| 5 1 6 2 | 1 1 1 1 | 81 31 | (+) 13424 | 0.287293 |
| 5 1 6 2 | 1 1 1 1 | 81 31 | (-) 13424 | -0.261232 |
| 5 1 7 3 | 1 1 1 1 | 89 39 | (+) 20894 | 0.287293 |
| 5 1 7 3 | 1 1 1 1 | 89 39 | (-) 20894 | -0.261232 |
| 1 5 6 2 | 1 1 1 1 | 82 31 | (-) 40943 | -0.280371 |
| 1 5 7 3 | 1 1 1 1 | 90 39 | (-) 48421 | -0.280371 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9491
Printed all single excitations greater than 0.137993
Printed all double excitations greater than 0.144769
*******************************************************************************
--------------------------
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= 0.753624
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0365148319 0.9936191209
2 0.4530488424 12.3280861153
3 0.7472492232 20.3336857119
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.289844632763788
@@ 2 2 -198.873310622328432
@@ 2 3 -198.579110241530628
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.9936 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 72.8511 %
Double Excitation Contribution : 27.1489 %
||T1||/||T2|| : 1.6381
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 | | 0.848842 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.495599 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.170706
Printed all double excitations greater than 0.104209
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3281 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 22.9497 %
Double Excitation Contribution : 77.0503 %
||T1||/||T2|| : 0.5458
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 | | 0.460928 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | -0.838587 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9569
Printed all single excitations greater than 0.095812
Printed all double excitations greater than 0.175557
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.3337 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.8717 %
Double Excitation Contribution : 17.1283 %
||T1||/||T2|| : 2.1996
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 | | 0.829940 |
| 5 6 | 2 1 | 82 | | 0.363646 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 5 15 2 1 | 20 99 | 11388 | 0.218531 |
| 6 1 1 5 | 12 15 1 1 | 12 101 | 37828 | 0.251488 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.182068
Printed all double excitations greater than 0.082773
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= 0.747249
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.036571 0.995134
2 0.453291 12.334689
3 0.747272 20.334311
Converged root to diff. -0.000023 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -198.579087269572483
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.9951 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 72.8705 %
Double Excitation Contribution : 27.1295 %
||T1||/||T2|| : 1.6389
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 | | 0.848957 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.495408 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.170728
Printed all double excitations greater than 0.104172
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3347 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 22.9397 %
Double Excitation Contribution : 77.0603 %
||T1||/||T2|| : 0.5456
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 | | 0.460798 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | -0.838614 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9569
Printed all single excitations greater than 0.095791
Printed all double excitations greater than 0.175568
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.3343 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.9093 %
Double Excitation Contribution : 17.0907 %
||T1||/||T2|| : 2.2025
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 | | 0.830113 |
| 5 6 | 2 1 | 82 | | 0.363765 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 5 15 2 1 | 20 99 | 11388 | 0.218217 |
| 6 1 1 5 | 12 15 1 1 | 12 101 | 37828 | 0.251152 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.182109
Printed all double excitations greater than 0.082682
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= 0.453291
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.038938 1.059562
2 0.463400 12.609748
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= 0.463400
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.038861 1.057466
2 0.463084 12.601160
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= 0.463084
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.038864 1.057531
2 0.463094 12.601435
Converged root to diff. -0.000010 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -198.863265231564327
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.0575 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.6451 %
Double Excitation Contribution : 26.3549 %
||T1||/||T2|| : 1.6716
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 | | 0.853487 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.487752 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.171633
Printed all double excitations greater than 0.102674
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6014 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 22.5317 %
Double Excitation Contribution : 77.4683 %
||T1||/||T2|| : 0.5393
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 | | 0.455379 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | -0.839799 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9553
Printed all single excitations greater than 0.094935
Printed all double excitations greater than 0.176032
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.038864
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.041786 1.137064
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.041786
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.041768 1.136568
Converged root to diff. 0.000018 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -199.284591341181539
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.1366 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 74.5515 %
Double Excitation Contribution : 25.4485 %
||T1||/||T2|| : 1.7116
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 | | 0.858756 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.478631 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.172686
Printed all double excitations greater than 0.100893
*******************************************************************************
--------------------------
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= 0.720944
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0215662613 0.5868478214
2 0.3707500397 10.0886217768
3 0.7122641457 19.3816933288
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.304793203419024
@@ 2 2 -198.955609424962717
@@ 2 3 -198.614095318945346
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.5868 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6984 %
Double Excitation Contribution (+/-): 0.1314 % / 6.1702 %
||T1||/||T2|| : 3.8560
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 | | 0.960718 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.231260 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.193596
Printed all double excitations greater than 0.050206
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.0886 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 43.0179 %
Double Excitation Contribution (+/-): 2.4079 % / 54.5742 %
||T1||/||T2|| : 0.8689
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 32 | | -0.149618 |
| 5 6 | 1 1 | 81 | | 0.620620 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | 0.710061 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9549
Printed all single excitations greater than 0.131176
Printed all double excitations greater than 0.150973
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.3817 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1918 %
Double Excitation Contribution (+/-): 0.3392 % / 5.4690 %
||T1||/||T2|| : 4.0270
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 | | -0.816777 |
| 5 6 | 2 1 | 82 | | -0.509269 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 5 15 2 1 | 20 99 | (-) 11388 | -0.153126 |
| 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | -0.088751 |
| 6 1 1 5 | 12 15 1 1 | 12 101 | (-) 37828 | 0.096382 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.194105
Printed all double excitations greater than 0.048200
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= 0.712264
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.021624 0.588426
2 0.371103 10.098230
3 0.712306 19.382829
Converged root to diff. -0.000042 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -198.614053601203921
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.5884 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7066 %
Double Excitation Contribution (+/-): 0.1314 % / 6.1620 %
||T1||/||T2|| : 3.8587
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 | | 0.960761 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.231092 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.193604
Printed all double excitations greater than 0.050173
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.0982 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 43.0016 %
Double Excitation Contribution (+/-): 2.4089 % / 54.5895 %
||T1||/||T2|| : 0.8686
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 32 | | -0.149785 |
| 5 6 | 1 1 | 81 | | 0.620424 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | 0.710127 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9548
Printed all single excitations greater than 0.131151
Printed all double excitations greater than 0.150995
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.3828 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2102 %
Double Excitation Contribution (+/-): 0.3387 % / 5.4511 %
||T1||/||T2|| : 4.0338
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 | | -0.816896 |
| 5 6 | 2 1 | 82 | | -0.509251 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 5 15 2 1 | 20 99 | (-) 11388 | -0.152788 |
| 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | -0.088577 |
| 6 1 1 5 | 12 15 1 1 | 12 101 | (-) 37828 | 0.096233 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.194124
Printed all double excitations greater than 0.048124
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= 0.371103
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.023686 0.644532
2 0.383458 10.434418
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= 0.383458
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.023616 0.642614
2 0.383056 10.423498
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= 0.383056
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.023617 0.642651
2 0.383069 10.423835
Converged root to diff. -0.000012 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -198.943290561859328
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.6427 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9743 %
Double Excitation Contribution (+/-): 0.1313 % / 5.8944 %
||T1||/||T2|| : 3.9491
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 | | 0.962165 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.225559 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.193881
Printed all double excitations greater than 0.049095
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.4238 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 42.4329 %
Double Excitation Contribution (+/-): 2.4307 % / 55.1364 %
||T1||/||T2|| : 0.8585
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 32 | | -0.155682 |
| 5 6 | 1 1 | 81 | | 0.613394 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | 0.712580 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9530
Printed all single excitations greater than 0.130281
Printed all double excitations greater than 0.151746
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.023617
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.025503 0.693973
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.025503
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.025502 0.693932
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -199.300857942329316
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.6939 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1977 %
Double Excitation Contribution (+/-): 0.1313 % / 5.6710 %
||T1||/||T2|| : 4.0292
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 | | 0.963331 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.220827 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.194111
Printed all double excitations greater than 0.048176
*******************************************************************************
--------------------------
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= 0.753624
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0365148319 0.9936191209
2 0.4530488424 12.3280861153
3 0.7472492232 20.3336857119
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.289844632763760
@@ 3 2 -198.873310622328432
@@ 3 3 -198.579110241530628
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.9936 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 72.8511 %
Double Excitation Contribution : 27.1489 %
||T1||/||T2|| : 1.6381
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 | | 0.848842 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.495599 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.170706
Printed all double excitations greater than 0.104209
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3281 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 22.9497 %
Double Excitation Contribution : 77.0503 %
||T1||/||T2|| : 0.5458
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 | | 0.460928 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | -0.838587 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9569
Printed all single excitations greater than 0.095812
Printed all double excitations greater than 0.175557
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.3337 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.8717 %
Double Excitation Contribution : 17.1283 %
||T1||/||T2|| : 2.1996
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 | | 0.829940 |
| 5 7 | 2 1 | 90 | | 0.363646 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 24 24 1 1 | 112 108 | 12524 | 0.218531 |
| 1 1 7 5 | 23 24 1 1 | 112 110 | 38972 | 0.251488 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.182068
Printed all double excitations greater than 0.082773
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= 0.747249
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.036571 0.995134
2 0.453291 12.334689
3 0.747272 20.334311
Converged root to diff. -0.000023 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -198.579087269572511
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.9951 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 72.8705 %
Double Excitation Contribution : 27.1295 %
||T1||/||T2|| : 1.6389
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 | | 0.848957 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.495408 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.170728
Printed all double excitations greater than 0.104172
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3347 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 22.9397 %
Double Excitation Contribution : 77.0603 %
||T1||/||T2|| : 0.5456
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 | | 0.460798 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | -0.838614 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9569
Printed all single excitations greater than 0.095791
Printed all double excitations greater than 0.175568
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.3343 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.9093 %
Double Excitation Contribution : 17.0907 %
||T1||/||T2|| : 2.2025
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 | | 0.830113 |
| 5 7 | 2 1 | 90 | | 0.363765 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 24 24 1 1 | 112 108 | 12524 | 0.218217 |
| 1 1 7 5 | 23 24 1 1 | 112 110 | 38972 | 0.251152 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.182109
Printed all double excitations greater than 0.082682
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= 0.453291
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.038938 1.059562
2 0.463400 12.609748
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= 0.463400
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.038861 1.057466
2 0.463084 12.601160
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= 0.463084
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.038864 1.057531
2 0.463094 12.601435
Converged root to diff. -0.000010 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -198.863265231564355
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.0575 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.6451 %
Double Excitation Contribution : 26.3549 %
||T1||/||T2|| : 1.6716
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 | | 0.853487 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.487752 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.171633
Printed all double excitations greater than 0.102674
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6014 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 22.5317 %
Double Excitation Contribution : 77.4683 %
||T1||/||T2|| : 0.5393
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 | | 0.455379 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | -0.839799 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9553
Printed all single excitations greater than 0.094935
Printed all double excitations greater than 0.176032
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.038864
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.041786 1.137064
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.041786
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.041768 1.136568
Converged root to diff. 0.000018 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -199.284591341181539
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.1366 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 74.5515 %
Double Excitation Contribution : 25.4485 %
||T1||/||T2|| : 1.7116
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 | | 0.858756 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.478631 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.172686
Printed all double excitations greater than 0.100893
*******************************************************************************
--------------------------
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= 0.720944
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0215662613 0.5868478214
2 0.3707500397 10.0886217768
3 0.7122641457 19.3816933288
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.304793203419024
@@ 3 2 -198.955609424962717
@@ 3 3 -198.614095318945346
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.5868 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6984 %
Double Excitation Contribution (+/-): 0.1314 % / 6.1702 %
||T1||/||T2|| : 3.8560
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 | | 0.960718 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.231260 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.193596
Printed all double excitations greater than 0.050206
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.0886 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 43.0179 %
Double Excitation Contribution (+/-): 2.4079 % / 54.5742 %
||T1||/||T2|| : 0.8689
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 40 | | -0.149618 |
| 5 7 | 1 1 | 89 | | 0.620620 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | 0.710061 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9549
Printed all single excitations greater than 0.131176
Printed all double excitations greater than 0.150973
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.3817 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1918 %
Double Excitation Contribution (+/-): 0.3392 % / 5.4690 %
||T1||/||T2|| : 4.0270
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 | | -0.816777 |
| 5 7 | 2 1 | 90 | | -0.509269 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 24 24 1 1 | 112 108 | (-) 12524 | -0.153126 |
| 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | -0.088751 |
| 1 1 7 5 | 23 24 1 1 | 112 110 | (-) 38972 | 0.096382 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.194105
Printed all double excitations greater than 0.048200
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= 0.712264
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.021624 0.588426
2 0.371103 10.098230
3 0.712306 19.382829
Converged root to diff. -0.000042 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -198.614053601203921
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.5884 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7066 %
Double Excitation Contribution (+/-): 0.1314 % / 6.1620 %
||T1||/||T2|| : 3.8587
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 | | 0.960761 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.231092 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.193604
Printed all double excitations greater than 0.050173
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.0982 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 43.0016 %
Double Excitation Contribution (+/-): 2.4089 % / 54.5895 %
||T1||/||T2|| : 0.8686
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 40 | | -0.149785 |
| 5 7 | 1 1 | 89 | | 0.620424 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | 0.710127 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9548
Printed all single excitations greater than 0.131151
Printed all double excitations greater than 0.150995
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.3828 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2102 %
Double Excitation Contribution (+/-): 0.3387 % / 5.4511 %
||T1||/||T2|| : 4.0338
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 | | -0.816896 |
| 5 7 | 2 1 | 90 | | -0.509251 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 24 24 1 1 | 112 108 | (-) 12524 | -0.152788 |
| 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | -0.088577 |
| 1 1 7 5 | 23 24 1 1 | 112 110 | (-) 38972 | 0.096233 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.194124
Printed all double excitations greater than 0.048124
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= 0.371103
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.023686 0.644532
2 0.383458 10.434418
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= 0.383458
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.023616 0.642614
2 0.383056 10.423498
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= 0.383056
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.023617 0.642651
2 0.383069 10.423835
Converged root to diff. -0.000012 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -198.943290561859357
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.6427 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9743 %
Double Excitation Contribution (+/-): 0.1313 % / 5.8944 %
||T1||/||T2|| : 3.9491
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 | | 0.962165 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.225559 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.193881
Printed all double excitations greater than 0.049095
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.4238 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 42.4329 %
Double Excitation Contribution (+/-): 2.4307 % / 55.1364 %
||T1||/||T2|| : 0.8585
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 40 | | -0.155682 |
| 5 7 | 1 1 | 89 | | 0.613394 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | 0.712580 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9530
Printed all single excitations greater than 0.130281
Printed all double excitations greater than 0.151746
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.023617
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.025503 0.693973
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.025503
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.025502 0.693932
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -199.300857942329316
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.6939 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1977 %
Double Excitation Contribution (+/-): 0.1313 % / 5.6710 %
||T1||/||T2|| : 4.0292
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 | | 0.963331 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.220827 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.194111
Printed all double excitations greater than 0.048176
*******************************************************************************
--------------------------
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= 0.845444
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0823448402 2.2407170834
2 0.4533448148 12.3361399339
3 0.7885202541 21.4567275912
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -199.244014624523601
@@ 4 2 -198.873014649933310
@@ 4 3 -198.537839210606307
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.2407 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0234 %
Double Excitation Contribution : 99.9766 %
||T1||/||T2|| : 0.0153
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 | | -0.006533 |
| 3 2 | 1 1 | 17 | | -0.006533 |
| 6 7 | 1 1 | 70 | | 0.006493 |
| 6 7 | 5 1 | 74 | | -0.003403 |
| 7 6 | 1 1 | 55 | | 0.006493 |
| 7 6 | 5 1 | 59 | | -0.003403 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | 0.785150 |
| 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | -0.602133 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.003057
Printed all double excitations greater than 0.199977
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3361 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0477 %
Double Excitation Contribution : 99.9523 %
||T1||/||T2|| : 0.0218
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 | | -0.011657 |
| 3 2 | 1 1 | 17 | | -0.011657 |
| 6 7 | 1 1 | 70 | | -0.007199 |
| 7 6 | 1 1 | 55 | | -0.007199 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.594965 |
| 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | -0.775783 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.004368
Printed all double excitations greater than 0.199952
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.4567 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1709 %
Double Excitation Contribution : 99.8291 %
||T1||/||T2|| : 0.0414
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 | | 0.026233 |
| 3 2 | 1 1 | 17 | | -0.026233 |
| 6 7 | 1 1 | 70 | | 0.011797 |
| 7 6 | 1 1 | 55 | | -0.011797 |
+-----------------------------------------------------------------------------+
| 8 1 6 2 | 1 9 1 1 | 81 39 | 4489 | 0.475516 |
| 4 5 2 6 | 1 9 1 1 | 31 89 | 10239 | -0.475516 |
| 4 5 6 2 | 1 9 1 1 | 82 39 | 29874 | 0.494702 |
| 8 1 2 6 | 1 9 1 1 | 31 90 | 35739 | -0.494702 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.008268
Printed all double excitations greater than 0.199829
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= 0.788520
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.084274 2.293208
2 0.458870 12.486494
3 0.790756 21.517577
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= 0.790756
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.084199 2.291178
2 0.458658 12.480728
3 0.790670 21.515229
Converged root to diff. 0.000086 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -198.535689311144296
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.2912 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0238 %
Double Excitation Contribution : 99.9762 %
||T1||/||T2|| : 0.0154
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 | | -0.006611 |
| 3 2 | 1 1 | 17 | | -0.006611 |
| 6 7 | 1 1 | 70 | | 0.006561 |
| 6 7 | 5 1 | 74 | | -0.003402 |
| 7 6 | 1 1 | 55 | | 0.006561 |
| 7 6 | 5 1 | 59 | | -0.003402 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | 0.784369 |
| 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | -0.603081 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.003082
Printed all double excitations greater than 0.199976
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4807 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0504 %
Double Excitation Contribution : 99.9496 %
||T1||/||T2|| : 0.0225
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 | | -0.012027 |
| 3 2 | 1 1 | 17 | | -0.012027 |
| 6 7 | 1 1 | 70 | | -0.007460 |
| 7 6 | 1 1 | 55 | | -0.007460 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.595458 |
| 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | -0.774623 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.004490
Printed all double excitations greater than 0.199950
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.5152 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1884 %
Double Excitation Contribution : 99.8116 %
||T1||/||T2|| : 0.0434
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 | | 0.027626 |
| 3 2 | 1 1 | 17 | | -0.027626 |
| 6 7 | 1 1 | 70 | | 0.012279 |
| 7 6 | 1 1 | 55 | | -0.012279 |
+-----------------------------------------------------------------------------+
| 8 1 6 2 | 1 9 1 1 | 81 39 | 4489 | 0.475895 |
| 4 5 2 6 | 1 9 1 1 | 31 89 | 10239 | -0.475895 |
| 4 5 6 2 | 1 9 1 1 | 82 39 | 29874 | 0.494149 |
| 8 1 2 6 | 1 9 1 1 | 31 90 | 35739 | -0.494149 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.008680
Printed all double excitations greater than 0.199812
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= 0.458658
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.094397 2.568662
2 0.485988 13.224394
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= 0.485988
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.093619 2.547496
2 0.484007 13.170488
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= 0.484007
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.093675 2.549039
2 0.484152 13.174434
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= 0.484152
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.093671 2.548926
2 0.484141 13.174142
Converged root to diff. 0.000011 for root 2 in 5 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -198.842218640686639
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.5489 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0255 %
Double Excitation Contribution : 99.9745 %
||T1||/||T2|| : 0.0160
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 | | -0.006958 |
| 3 2 | 1 1 | 17 | | -0.006958 |
| 6 7 | 1 1 | 70 | | 0.006843 |
| 6 7 | 5 1 | 74 | | -0.003403 |
| 7 6 | 1 1 | 55 | | 0.006843 |
| 7 6 | 5 1 | 59 | | -0.003403 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | 0.780898 |
| 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | -0.607251 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.003194
Printed all double excitations greater than 0.199975
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.1741 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0649 %
Double Excitation Contribution : 99.9351 %
||T1||/||T2|| : 0.0255
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 | | -0.013858 |
| 3 2 | 1 1 | 17 | | -0.013858 |
| 6 7 | 1 1 | 70 | | -0.008738 |
| 7 6 | 1 1 | 55 | | -0.008738 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.597439 |
| 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | -0.769315 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.005094
Printed all double excitations greater than 0.199935
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.093671
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.103930 2.828075
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.103930
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.103681 2.821316
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.103681
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.103688 2.821480
Converged root to diff. -0.000006 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -199.222671961679112
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8215 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0272 %
Double Excitation Contribution : 99.9728 %
||T1||/||T2|| : 0.0165
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 | | -0.007282 |
| 3 2 | 1 1 | 17 | | -0.007282 |
| 6 7 | 1 1 | 70 | | 0.007107 |
| 6 7 | 5 1 | 74 | | -0.003408 |
| 7 6 | 1 1 | 55 | | 0.007107 |
| 7 6 | 5 1 | 59 | | -0.003408 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | 0.777945 |
| 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | -0.610740 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.003299
Printed all double excitations greater than 0.199973
*******************************************************************************
--------------------------
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= 0.823505
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0789668791 2.1487980884
2 0.3667872862 9.9807897694
3 0.7754373166 21.1007227538
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -199.247392585539245
@@ 4 2 -198.959572178439288
@@ 4 3 -198.550922148050972
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.1488 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0906 %
Double Excitation Contribution (+/-): 0.0700 % / 99.8394 %
||T1||/||T2|| : 0.0301
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 | | 0.012313 |
| 3 2 | 1 1 | 17 | | -0.012313 |
| 6 7 | 1 1 | 70 | | -0.013159 |
| 6 7 | 5 1 | 74 | | 0.007017 |
| 7 6 | 1 1 | 55 | | 0.013159 |
| 7 6 | 5 1 | 59 | | -0.007017 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | 0.814801 |
| 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | -0.559924 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.006020
Printed all double excitations greater than 0.199909
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9808 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1391 %
Double Excitation Contribution (+/-): 0.0866 % / 99.7743 %
||T1||/||T2|| : 0.0373
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 | | 0.020082 |
| 3 2 | 1 1 | 17 | | -0.020082 |
| 6 7 | 1 1 | 70 | | 0.010555 |
| 7 6 | 1 1 | 55 | | -0.010555 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | -0.552750 |
| 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | -0.806419 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.007458
Printed all double excitations greater than 0.199861
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.1007 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0283 %
Double Excitation Contribution (+/-): 32.3771 % / 67.5946 %
||T1||/||T2|| : 0.0168
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 | | -0.004347 |
| 2 3 | 7 1 | 38 | | 0.004792 |
| 3 2 | 1 1 | 17 | | -0.004335 |
| 3 2 | 7 1 | 23 | | 0.004791 |
| 6 7 | 1 1 | 70 | | -0.007918 |
| 6 7 | 7 1 | 76 | | 0.003737 |
| 7 6 | 1 1 | 55 | | -0.007914 |
| 7 6 | 7 1 | 61 | | 0.003736 |
+-----------------------------------------------------------------------------+
| 8 1 6 2 | 1 9 1 1 | 81 39 | (+) 4489 | 0.392681 |
| 8 1 6 2 | 1 9 1 1 | 81 39 | (-) 4489 | 0.383494 |
| 4 5 2 6 | 1 9 1 1 | 31 89 | (+) 10239 | 0.392681 |
| 4 5 2 6 | 1 9 1 1 | 31 89 | (-) 10239 | -0.383409 |
| 4 5 6 2 | 1 9 1 1 | 82 39 | (-) 29874 | 0.401337 |
| 8 1 2 6 | 1 9 1 1 | 31 90 | (-) 35739 | -0.401426 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.003364
Printed all double excitations greater than 0.199972
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= 0.775437
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.080659 2.194854
2 0.371578 10.111154
3 0.777329 21.152207
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= 0.777329
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.080594 2.193072
2 0.371393 10.106128
3 0.777256 21.150211
Converged root to diff. 0.000073 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -198.549103496492847
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.1931 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0918 %
Double Excitation Contribution (+/-): 0.0697 % / 99.8385 %
||T1||/||T2|| : 0.0303
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 | | 0.012436 |
| 3 2 | 1 1 | 17 | | -0.012436 |
| 6 7 | 1 1 | 70 | | -0.013272 |
| 6 7 | 5 1 | 74 | | 0.007013 |
| 7 6 | 1 1 | 55 | | 0.013272 |
| 7 6 | 5 1 | 59 | | -0.007013 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | 0.813548 |
| 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | -0.561670 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.006061
Printed all double excitations greater than 0.199908
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.1061 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1454 %
Double Excitation Contribution (+/-): 0.0867 % / 99.7679 %
||T1||/||T2|| : 0.0382
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 | | 0.020594 |
| 3 2 | 1 1 | 17 | | -0.020594 |
| 6 7 | 1 1 | 70 | | 0.010939 |
| 7 6 | 1 1 | 55 | | -0.010939 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | -0.554106 |
| 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | -0.804832 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.007626
Printed all double excitations greater than 0.199855
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.1502 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0301 %
Double Excitation Contribution (+/-): 32.2978 % / 67.6721 %
||T1||/||T2|| : 0.0174
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 | | -0.004794 |
| 2 3 | 7 1 | 38 | | 0.004795 |
| 3 2 | 1 1 | 17 | | -0.004786 |
| 3 2 | 7 1 | 23 | | 0.004795 |
| 6 7 | 1 1 | 70 | | -0.008235 |
| 6 7 | 7 1 | 76 | | 0.003741 |
| 7 6 | 1 1 | 55 | | -0.008232 |
| 7 6 | 7 1 | 61 | | 0.003741 |
+-----------------------------------------------------------------------------+
| 8 1 6 2 | 1 9 1 1 | 81 39 | (+) 4489 | 0.392148 |
| 8 1 6 2 | 1 9 1 1 | 81 39 | (-) 4489 | 0.383894 |
| 4 5 2 6 | 1 9 1 1 | 31 89 | (+) 10239 | 0.392150 |
| 4 5 2 6 | 1 9 1 1 | 31 89 | (-) 10239 | -0.383794 |
| 4 5 6 2 | 1 9 1 1 | 82 39 | (-) 29874 | 0.401409 |
| 8 1 2 6 | 1 9 1 1 | 31 90 | (-) 35739 | -0.401514 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.003471
Printed all double excitations greater than 0.199970
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= 0.371393
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.093247 2.537389
2 0.404883 11.017422
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= 0.404883
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.092300 2.511607
2 0.402509 10.952824
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= 0.402509
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.092367 2.513444
2 0.402679 10.957451
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= 0.402679
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.092363 2.513312
2 0.402667 10.957117
Converged root to diff. 0.000012 for root 2 in 5 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -198.923692801801820
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.5133 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0998 %
Double Excitation Contribution (+/-): 0.0681 % / 99.8321 %
||T1||/||T2|| : 0.0316
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 | | 0.013219 |
| 3 2 | 1 1 | 17 | | -0.013219 |
| 6 7 | 1 1 | 70 | | -0.013966 |
| 6 7 | 5 1 | 74 | | 0.006990 |
| 7 6 | 1 1 | 55 | | 0.013966 |
| 7 6 | 5 1 | 59 | | -0.006990 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | 0.805866 |
| 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | -0.572191 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.006320
Printed all double excitations greater than 0.199900
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9571 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1931 %
Double Excitation Contribution (+/-): 0.0872 % / 99.7197 %
||T1||/||T2|| : 0.0440
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 | | 0.024108 |
| 3 2 | 1 1 | 17 | | -0.024108 |
| 6 7 | 1 1 | 70 | | 0.013537 |
| 7 6 | 1 1 | 55 | | -0.013537 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | -0.561928 |
| 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | -0.794824 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.008790
Printed all double excitations greater than 0.199807
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.092363
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.100605 2.737612
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.100605
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.100400 2.732032
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.100400
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.100405 2.732171
Converged root to diff. -0.000005 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -199.225954023676280
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.7322 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1050 %
Double Excitation Contribution (+/-): 0.0671 % / 99.8279 %
||T1||/||T2|| : 0.0324
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 | | 0.013700 |
| 3 2 | 1 1 | 17 | | -0.013700 |
| 6 7 | 1 1 | 70 | | -0.014387 |
| 6 7 | 5 1 | 74 | | 0.006984 |
| 7 6 | 1 1 | 55 | | 0.014387 |
| 7 6 | 5 1 | 59 | | -0.006984 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | 0.801675 |
| 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | -0.577787 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.006480
Printed all double excitations greater than 0.199895
*******************************************************************************
--------------------------
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= 0.755396
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3964151775 10.7870057015
2 0.4550219561 12.3817772709
3 0.5417403442 14.7415046484
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.929944287192114
@@ 5 2 -198.871337508605933
@@ 5 3 -198.784619120475526
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7870 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.8323 %
Double Excitation Contribution : 16.1677 %
||T1||/||T2|| : 2.2771
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 | | 0.880604 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.242152 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | 0.242152 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9448
Printed all single excitations greater than 0.183120
Printed all double excitations greater than 0.080418
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3818 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0518 %
Double Excitation Contribution : 99.9482 %
||T1||/||T2|| : 0.0228
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 | | -0.011810 |
| 3 7 | 1 1 | 129 | | 0.011810 |
| 6 2 | 1 1 | 57 | | -0.008173 |
| 7 3 | 1 1 | 72 | | 0.008173 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | -0.690389 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | 0.690389 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.004553
Printed all double excitations greater than 0.199948
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7415 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.3758 %
Double Excitation Contribution : 87.6242 %
||T1||/||T2|| : 0.3758
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 1 | 1 | | 0.097258 |
| 5 1 | 1 2 | 29 | | 0.326882 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | -0.632053 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | -0.632053 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9567
Printed all single excitations greater than 0.070359
Printed all double excitations greater than 0.187216
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= 0.541740
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.404308 11.001777
2 0.473110 12.873970
3 0.556698 15.148522
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= 0.556698
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.403816 10.988380
2 0.471946 12.842301
3 0.555733 15.122264
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= 0.555733
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.403844 10.989158
2 0.472022 12.844378
3 0.555796 15.123971
Converged root to diff. -0.000063 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -198.770563745701992
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.9892 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.7864 %
Double Excitation Contribution : 15.2136 %
||T1||/||T2|| : 2.3607
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 | | 0.882463 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 29 | 4005 | 0.081586 |
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.230293 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | 0.230293 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9442
Printed all single excitations greater than 0.184159
Printed all double excitations greater than 0.078009
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8444 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0618 %
Double Excitation Contribution : 99.9382 %
||T1||/||T2|| : 0.0249
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 | | -0.013178 |
| 3 7 | 1 1 | 129 | | 0.013178 |
| 6 2 | 1 1 | 57 | | -0.008927 |
| 7 3 | 1 1 | 72 | | 0.008927 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | -0.688986 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | 0.688986 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.004972
Printed all double excitations greater than 0.199938
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1240 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.1009 %
Double Excitation Contribution : 88.8991 %
||T1||/||T2|| : 0.3534
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 1 | 1 | | 0.100780 |
| 5 1 | 1 2 | 29 | | 0.305758 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | -0.635757 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | -0.635757 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9550
Printed all single excitations greater than 0.066636
Printed all double excitations greater than 0.188573
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= 0.472022
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.406510 11.061709
2 0.478360 13.016831
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= 0.478360
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.406315 11.056403
2 0.477894 13.004164
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= 0.477894
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.406328 11.056747
2 0.477929 13.005107
Converged root to diff. -0.000035 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -198.848430568173200
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0567 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.0961 %
Double Excitation Contribution : 14.9039 %
||T1||/||T2|| : 2.3895
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 | | 0.882985 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 29 | 4005 | 0.082733 |
| 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.078396 |
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.226289 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | 0.226289 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9461
Printed all single excitations greater than 0.184495
Printed all double excitations greater than 0.077211
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0051 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0656 %
Double Excitation Contribution : 99.9344 %
||T1||/||T2|| : 0.0256
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 | | -0.013667 |
| 3 7 | 1 1 | 129 | | 0.013667 |
| 6 2 | 1 1 | 57 | | -0.009199 |
| 7 3 | 1 1 | 72 | | 0.009199 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | -0.688489 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | 0.688489 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.005123
Printed all double excitations greater than 0.199934
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.406328
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.408446 11.114384
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.408446
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.408385 11.112734
Converged root to diff. 0.000061 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -198.917973983684249
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1127 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.3525 %
Double Excitation Contribution : 14.6475 %
||T1||/||T2|| : 2.4139
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 | | 0.883384 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 29 | 4005 | 0.083695 |
| 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.079188 |
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.222916 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | 0.222916 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9450
Printed all single excitations greater than 0.184773
Printed all double excitations greater than 0.076544
*******************************************************************************
--------------------------
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= 0.236222
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0520733151 1.4169869831
2 0.1061418208 2.8882658653
3 0.1071202139 2.9148892966
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -199.274286149629916
@@ 5 2 -199.220217643933580
@@ 5 3 -199.219239250805231
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.4170 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4540 %
Double Excitation Contribution (+/-): 0.1095 % / 0.4365 %
||T1||/||T2|| : 13.4959
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 | | 0.988377 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003147 |
| 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | 0.008551 |
| 5 1 1 1 | 1 1 2 1 | 29 1 | (-) 29 | -0.007204 |
| 5 1 1 1 | 2 1 2 1 | 30 1 | (-) 30 | 0.010888 |
| 5 1 1 1 | 4 1 2 1 | 32 1 | (-) 32 | 0.008352 |
| 5 1 1 1 | 5 1 2 1 | 33 1 | (-) 33 | 0.005028 |
| 5 1 1 1 | 9 1 2 1 | 37 1 | (-) 37 | -0.005965 |
| 5 1 1 1 | 11 1 2 1 | 39 1 | (-) 39 | 0.005818 |
| 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | -0.007796 |
| 5 1 1 1 | 1 2 2 1 | 29 2 | (-) 172 | -0.003066 |
| 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 4005 | 0.010398 |
| 5 1 1 1 | 2 2 1 2 | 2 29 | (-) 4006 | 0.008929 |
| 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | -0.004133 |
| 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | 0.004418 |
| 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | 0.004418 |
| 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | -0.006598 |
| 5 1 1 1 | 27 4 2 2 | 55 31 | (-) 4345 | -0.010255 |
| 5 1 1 1 | 24 7 2 2 | 52 34 | (-) 4771 | -0.011868 |
| 5 1 1 1 | 23 8 2 2 | 51 35 | (-) 4913 | 0.005395 |
| 5 1 1 1 | 21 10 2 2 | 49 37 | (-) 5197 | 0.004323 |
| 5 1 1 1 | 18 13 2 2 | 46 40 | (-) 5623 | 0.005281 |
| 5 1 1 1 | 17 14 2 2 | 45 41 | (-) 5765 | 0.003969 |
| 6 1 2 1 | 5 1 1 1 | 61 1 | (-) 61 | 0.003735 |
| 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | -0.007796 |
| 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.005551 |
| 6 1 2 1 | 2 2 1 2 | 58 29 | (+) 4062 | 0.002968 |
| 6 1 2 1 | 1 3 1 2 | 57 30 | (-) 4204 | 0.003569 |
| 7 1 3 1 | 5 1 1 1 | 76 1 | (-) 76 | 0.003735 |
| 7 1 3 1 | 14 1 1 1 | 85 1 | (-) 85 | -0.003271 |
| 7 1 3 1 | 15 1 1 1 | 86 1 | (-) 86 | 0.003174 |
| 7 1 3 1 | 13 2 1 1 | 84 2 | (-) 227 | -0.002987 |
| 7 1 3 1 | 14 2 1 2 | 85 29 | (-) 4089 | -0.003043 |
| 7 1 3 1 | 13 3 1 2 | 84 30 | (+) 4231 | -0.003400 |
| 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | 0.004299 |
| 1 1 5 1 | 14 2 1 2 | 100 29 | (-) 4104 | -0.003043 |
| 1 1 5 1 | 13 3 1 2 | 99 30 | (+) 4246 | -0.003400 |
| 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | 0.004299 |
| 2 1 6 1 | 1 1 1 1 | 114 1 | (+) 114 | 0.003961 |
| 2 1 6 1 | 1 1 1 1 | 114 1 | (-) 114 | -0.006989 |
| 2 1 6 1 | 6 1 1 1 | 119 1 | (-) 119 | -0.003251 |
| 2 1 6 1 | 5 1 1 2 | 118 28 | (+) 3979 | 0.003844 |
| 3 1 7 1 | 1 1 1 1 | 129 1 | (+) 129 | 0.003961 |
| 3 1 7 1 | 1 1 1 1 | 129 1 | (-) 129 | -0.006989 |
| 3 1 7 1 | 6 1 1 1 | 134 1 | (-) 134 | -0.003251 |
| 5 2 1 2 | 28 4 1 1 | 28 58 | (-) 8179 | 0.005496 |
| 2 2 6 2 | 3 2 1 1 | 116 56 | (+) 7981 | -0.003607 |
| 2 2 6 2 | 3 2 1 1 | 116 56 | (-) 7981 | -0.004625 |
| 2 2 6 2 | 4 2 1 1 | 117 56 | (-) 7982 | -0.003070 |
| 2 2 6 2 | 7 2 1 1 | 120 56 | (+) 7985 | 0.003107 |
| 2 2 6 2 | 7 2 1 1 | 120 56 | (-) 7985 | 0.003861 |
| 2 2 6 2 | 1 4 1 1 | 114 58 | (-) 8265 | -0.003148 |
| 2 2 6 2 | 5 4 1 1 | 118 58 | (-) 8269 | 0.003336 |
| 5 3 1 3 | 13 4 1 1 | 13 73 | (-) 10309 | 0.005496 |
| 1 3 5 3 | 15 2 1 1 | 101 71 | (+) 10111 | -0.003607 |
| 1 3 5 3 | 15 2 1 1 | 101 71 | (-) 10111 | -0.004625 |
| 1 3 5 3 | 16 2 1 1 | 102 71 | (-) 10112 | -0.003070 |
| 1 3 5 3 | 19 2 1 1 | 105 71 | (+) 10115 | 0.003107 |
| 1 3 5 3 | 19 2 1 1 | 105 71 | (-) 10115 | 0.003861 |
| 1 3 5 3 | 13 4 1 1 | 99 73 | (-) 10395 | -0.003148 |
| 1 3 5 3 | 17 4 1 1 | 103 73 | (-) 10399 | 0.003336 |
| 7 5 3 5 | 15 2 1 1 | 86 86 | (-) 12241 | -0.003748 |
| 1 5 5 5 | 4 2 1 1 | 90 86 | (-) 12245 | 0.003272 |
| 3 5 7 5 | 13 3 1 1 | 141 87 | (-) 12439 | -0.002995 |
| 6 6 2 6 | 3 1 1 1 | 59 113 | (+) 16075 | -0.004573 |
| 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | -0.005940 |
| 6 6 2 6 | 4 1 1 1 | 60 113 | (+) 16076 | -0.003956 |
| 6 6 2 6 | 4 1 1 1 | 60 113 | (-) 16076 | -0.004939 |
| 6 6 2 6 | 7 1 1 1 | 63 113 | (+) 16079 | 0.003682 |
| 6 6 2 6 | 7 1 1 1 | 63 113 | (-) 16079 | 0.004698 |
| 6 6 2 6 | 3 2 1 1 | 59 114 | (+) 16218 | 0.003335 |
| 6 6 2 6 | 1 3 1 1 | 57 115 | (-) 16359 | -0.003630 |
| 6 6 2 6 | 5 3 1 1 | 61 115 | (+) 16363 | 0.003067 |
| 6 6 2 6 | 5 3 1 1 | 61 115 | (-) 16363 | 0.003812 |
| 1 6 5 6 | 23 7 1 1 | 109 119 | (-) 16983 | -0.003950 |
| 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | -0.003428 |
| 2 6 6 6 | 1 2 1 1 | 114 114 | (-) 16273 | 0.006778 |
| 5 7 1 7 | 16 1 2 1 | 44 128 | (+) 18205 | -0.004573 |
| 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | -0.005940 |
| 5 7 1 7 | 17 1 2 1 | 45 128 | (+) 18206 | -0.003956 |
| 5 7 1 7 | 17 1 2 1 | 45 128 | (-) 18206 | -0.004939 |
| 5 7 1 7 | 20 1 2 1 | 48 128 | (+) 18209 | 0.003682 |
| 5 7 1 7 | 20 1 2 1 | 48 128 | (-) 18209 | 0.004698 |
| 5 7 1 7 | 16 2 2 1 | 44 129 | (+) 18348 | 0.003335 |
| 5 7 1 7 | 14 3 2 1 | 42 130 | (-) 18489 | -0.003630 |
| 5 7 1 7 | 18 3 2 1 | 46 130 | (+) 18493 | 0.003067 |
| 5 7 1 7 | 18 3 2 1 | 46 130 | (-) 18493 | 0.003812 |
| 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | -0.003428 |
| 1 7 5 7 | 13 2 1 1 | 99 129 | (-) 18403 | 0.006778 |
| 1 7 5 7 | 8 7 1 1 | 94 134 | (-) 19113 | -0.003950 |
| 2 2 5 1 | 15 1 1 2 | 81 16 | (-) 22127 | -0.007652 |
| 2 2 5 1 | 15 3 1 2 | 81 18 | (-) 22359 | -0.003205 |
| 2 2 5 1 | 15 5 1 2 | 81 20 | (-) 22591 | 0.003114 |
| 6 1 1 2 | 2 1 1 1 | 2 31 | (+) 23788 | -0.004607 |
| 6 1 1 2 | 2 1 1 1 | 2 31 | (-) 23788 | -0.003491 |
| 6 1 1 2 | 1 1 2 1 | 16 31 | (-) 23802 | 0.009009 |
| 6 1 1 2 | 4 1 2 1 | 19 31 | (-) 23805 | 0.003963 |
| 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | 0.003361 |
| 2 1 5 2 | 1 1 1 1 | 67 31 | (-) 23853 | -0.003205 |
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.013813 |
| 1 1 6 2 | 1 1 1 1 | 82 31 | (-) 23868 | 0.003663 |
| 2 6 5 5 | 15 3 1 1 | 81 68 | (+) 28159 | -0.003799 |
| 4 3 6 1 | 8 1 1 2 | 89 16 | (-) 35591 | -0.007652 |
| 4 3 6 1 | 8 3 1 2 | 89 18 | (-) 35823 | -0.003205 |
| 4 3 6 1 | 8 5 1 2 | 89 20 | (-) 36055 | 0.003114 |
| 7 1 1 3 | 2 1 1 1 | 2 39 | (+) 38172 | -0.004607 |
| 7 1 1 3 | 2 1 1 1 | 2 39 | (-) 38172 | -0.003491 |
| 7 1 1 3 | 1 1 2 1 | 16 39 | (-) 38186 | 0.009009 |
| 7 1 1 3 | 4 1 2 1 | 19 39 | (-) 38189 | 0.003963 |
| 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | 0.003361 |
| 3 1 5 3 | 1 1 1 1 | 67 39 | (-) 38237 | -0.003205 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.013813 |
| 1 1 7 3 | 1 1 1 1 | 90 39 | (-) 38260 | 0.003663 |
| 4 7 6 5 | 8 3 1 1 | 89 68 | (+) 41623 | -0.003799 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.199453
Printed all double excitations greater than 0.002956
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 2.8883 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1127 %
Double Excitation Contribution (+/-): 0.0659 % / 99.8214 %
||T1||/||T2|| : 0.0336
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 | | 0.017027 |
| 3 7 | 1 1 | 129 | | -0.017027 |
| 6 2 | 1 1 | 57 | | -0.012011 |
| 7 3 | 1 1 | 72 | | 0.012011 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | 0.699063 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.699063 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.006715
Printed all double excitations greater than 0.199887
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 2.9149 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6749 %
Double Excitation Contribution (+/-): 0.0657 % / 99.2593 %
||T1||/||T2|| : 0.0824
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 | | -0.074345 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.697070 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.697070 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.016431
Printed all double excitations greater than 0.199324
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= 0.107120
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.052205 1.420558
2 0.109290 2.973940
3 0.110259 3.000299
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= 0.110259
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.052202 1.420498
2 0.109216 2.971914
3 0.110185 2.998280
Converged root to diff. 0.000074 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -199.216174712301239
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.4205 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4590 %
Double Excitation Contribution (+/-): 0.1093 % / 0.4317 %
||T1||/||T2|| : 13.5587
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 | | 0.988390 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003145 |
| 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | 0.008529 |
| 5 1 1 1 | 1 1 2 1 | 29 1 | (-) 29 | -0.007186 |
| 5 1 1 1 | 2 1 2 1 | 30 1 | (-) 30 | 0.010867 |
| 5 1 1 1 | 4 1 2 1 | 32 1 | (-) 32 | 0.008343 |
| 5 1 1 1 | 5 1 2 1 | 33 1 | (-) 33 | 0.005021 |
| 5 1 1 1 | 9 1 2 1 | 37 1 | (-) 37 | -0.005962 |
| 5 1 1 1 | 11 1 2 1 | 39 1 | (-) 39 | 0.005815 |
| 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | -0.007795 |
| 5 1 1 1 | 1 2 2 1 | 29 2 | (-) 172 | -0.003065 |
| 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 4005 | 0.010381 |
| 5 1 1 1 | 2 2 1 2 | 2 29 | (-) 4006 | 0.008919 |
| 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | -0.004126 |
| 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | 0.004406 |
| 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | 0.004406 |
| 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | -0.006589 |
| 5 1 1 1 | 27 4 2 2 | 55 31 | (-) 4345 | -0.010229 |
| 5 1 1 1 | 24 7 2 2 | 52 34 | (-) 4771 | -0.011854 |
| 5 1 1 1 | 23 8 2 2 | 51 35 | (-) 4913 | 0.005389 |
| 5 1 1 1 | 21 10 2 2 | 49 37 | (-) 5197 | 0.004320 |
| 5 1 1 1 | 18 13 2 2 | 46 40 | (-) 5623 | 0.005278 |
| 5 1 1 1 | 17 14 2 2 | 45 41 | (-) 5765 | 0.003967 |
| 6 1 2 1 | 5 1 1 1 | 61 1 | (-) 61 | 0.003741 |
| 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | -0.007795 |
| 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.005539 |
| 6 1 2 1 | 2 2 1 2 | 58 29 | (+) 4062 | 0.002961 |
| 6 1 2 1 | 1 3 1 2 | 57 30 | (-) 4204 | 0.003564 |
| 7 1 3 1 | 5 1 1 1 | 76 1 | (-) 76 | 0.003741 |
| 7 1 3 1 | 14 1 1 1 | 85 1 | (-) 85 | -0.003266 |
| 7 1 3 1 | 15 1 1 1 | 86 1 | (-) 86 | 0.003170 |
| 7 1 3 1 | 13 2 1 1 | 84 2 | (-) 227 | -0.002985 |
| 7 1 3 1 | 14 2 1 2 | 85 29 | (-) 4089 | -0.003023 |
| 7 1 3 1 | 13 3 1 2 | 84 30 | (+) 4231 | -0.003391 |
| 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | 0.004287 |
| 1 1 5 1 | 14 2 1 2 | 100 29 | (-) 4104 | -0.003023 |
| 1 1 5 1 | 13 3 1 2 | 99 30 | (+) 4246 | -0.003391 |
| 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | 0.004287 |
| 2 1 6 1 | 1 1 1 1 | 114 1 | (+) 114 | 0.003963 |
| 2 1 6 1 | 1 1 1 1 | 114 1 | (-) 114 | -0.006975 |
| 2 1 6 1 | 6 1 1 1 | 119 1 | (-) 119 | -0.003246 |
| 2 1 6 1 | 5 1 1 2 | 118 28 | (+) 3979 | 0.003850 |
| 3 1 7 1 | 1 1 1 1 | 129 1 | (+) 129 | 0.003963 |
| 3 1 7 1 | 1 1 1 1 | 129 1 | (-) 129 | -0.006975 |
| 3 1 7 1 | 6 1 1 1 | 134 1 | (-) 134 | -0.003246 |
| 5 2 1 2 | 28 4 1 1 | 28 58 | (-) 8179 | 0.005503 |
| 2 2 6 2 | 3 2 1 1 | 116 56 | (+) 7981 | -0.003595 |
| 2 2 6 2 | 3 2 1 1 | 116 56 | (-) 7981 | -0.004627 |
| 2 2 6 2 | 4 2 1 1 | 117 56 | (-) 7982 | -0.003077 |
| 2 2 6 2 | 7 2 1 1 | 120 56 | (+) 7985 | 0.003103 |
| 2 2 6 2 | 7 2 1 1 | 120 56 | (-) 7985 | 0.003866 |
| 2 2 6 2 | 1 4 1 1 | 114 58 | (-) 8265 | -0.003150 |
| 2 2 6 2 | 5 4 1 1 | 118 58 | (-) 8269 | 0.003337 |
| 5 3 1 3 | 13 4 1 1 | 13 73 | (-) 10309 | 0.005503 |
| 1 3 5 3 | 15 2 1 1 | 101 71 | (+) 10111 | -0.003595 |
| 1 3 5 3 | 15 2 1 1 | 101 71 | (-) 10111 | -0.004627 |
| 1 3 5 3 | 16 2 1 1 | 102 71 | (-) 10112 | -0.003077 |
| 1 3 5 3 | 19 2 1 1 | 105 71 | (+) 10115 | 0.003103 |
| 1 3 5 3 | 19 2 1 1 | 105 71 | (-) 10115 | 0.003866 |
| 1 3 5 3 | 13 4 1 1 | 99 73 | (-) 10395 | -0.003150 |
| 1 3 5 3 | 17 4 1 1 | 103 73 | (-) 10399 | 0.003337 |
| 7 5 3 5 | 15 2 1 1 | 86 86 | (-) 12241 | -0.003751 |
| 1 5 5 5 | 4 2 1 1 | 90 86 | (-) 12245 | 0.003277 |
| 3 5 7 5 | 13 3 1 1 | 141 87 | (-) 12439 | -0.002992 |
| 6 6 2 6 | 3 1 1 1 | 59 113 | (+) 16075 | -0.004552 |
| 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | -0.005939 |
| 6 6 2 6 | 4 1 1 1 | 60 113 | (+) 16076 | -0.003944 |
| 6 6 2 6 | 4 1 1 1 | 60 113 | (-) 16076 | -0.004946 |
| 6 6 2 6 | 7 1 1 1 | 63 113 | (+) 16079 | 0.003675 |
| 6 6 2 6 | 7 1 1 1 | 63 113 | (-) 16079 | 0.004704 |
| 6 6 2 6 | 3 2 1 1 | 59 114 | (+) 16218 | 0.003331 |
| 6 6 2 6 | 1 3 1 1 | 57 115 | (-) 16359 | -0.003630 |
| 6 6 2 6 | 5 3 1 1 | 61 115 | (+) 16363 | 0.003066 |
| 6 6 2 6 | 5 3 1 1 | 61 115 | (-) 16363 | 0.003812 |
| 1 6 5 6 | 23 7 1 1 | 109 119 | (-) 16983 | -0.003944 |
| 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | -0.003426 |
| 2 6 6 6 | 1 2 1 1 | 114 114 | (-) 16273 | 0.006763 |
| 5 7 1 7 | 16 1 2 1 | 44 128 | (+) 18205 | -0.004552 |
| 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | -0.005939 |
| 5 7 1 7 | 17 1 2 1 | 45 128 | (+) 18206 | -0.003944 |
| 5 7 1 7 | 17 1 2 1 | 45 128 | (-) 18206 | -0.004946 |
| 5 7 1 7 | 20 1 2 1 | 48 128 | (+) 18209 | 0.003675 |
| 5 7 1 7 | 20 1 2 1 | 48 128 | (-) 18209 | 0.004704 |
| 5 7 1 7 | 16 2 2 1 | 44 129 | (+) 18348 | 0.003331 |
| 5 7 1 7 | 14 3 2 1 | 42 130 | (-) 18489 | -0.003630 |
| 5 7 1 7 | 18 3 2 1 | 46 130 | (+) 18493 | 0.003066 |
| 5 7 1 7 | 18 3 2 1 | 46 130 | (-) 18493 | 0.003812 |
| 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | -0.003426 |
| 1 7 5 7 | 13 2 1 1 | 99 129 | (-) 18403 | 0.006763 |
| 1 7 5 7 | 8 7 1 1 | 94 134 | (-) 19113 | -0.003944 |
| 2 2 5 1 | 15 1 1 2 | 81 16 | (-) 22127 | -0.007634 |
| 2 2 5 1 | 15 3 1 2 | 81 18 | (-) 22359 | -0.003203 |
| 2 2 5 1 | 15 5 1 2 | 81 20 | (-) 22591 | 0.003113 |
| 6 1 1 2 | 2 1 1 1 | 2 31 | (+) 23788 | -0.004596 |
| 6 1 1 2 | 2 1 1 1 | 2 31 | (-) 23788 | -0.003484 |
| 6 1 1 2 | 1 1 2 1 | 16 31 | (-) 23802 | 0.008988 |
| 6 1 1 2 | 4 1 2 1 | 19 31 | (-) 23805 | 0.003961 |
| 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | 0.003352 |
| 2 1 5 2 | 1 1 1 1 | 67 31 | (-) 23853 | -0.003199 |
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.013075 |
| 1 1 6 2 | 1 1 1 1 | 82 31 | (-) 23868 | 0.003587 |
| 2 6 5 5 | 15 3 1 1 | 81 68 | (+) 28159 | -0.003797 |
| 4 3 6 1 | 8 1 1 2 | 89 16 | (-) 35591 | -0.007634 |
| 4 3 6 1 | 8 3 1 2 | 89 18 | (-) 35823 | -0.003203 |
| 4 3 6 1 | 8 5 1 2 | 89 20 | (-) 36055 | 0.003113 |
| 7 1 1 3 | 2 1 1 1 | 2 39 | (+) 38172 | -0.004596 |
| 7 1 1 3 | 2 1 1 1 | 2 39 | (-) 38172 | -0.003484 |
| 7 1 1 3 | 1 1 2 1 | 16 39 | (-) 38186 | 0.008988 |
| 7 1 1 3 | 4 1 2 1 | 19 39 | (-) 38189 | 0.003961 |
| 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | 0.003352 |
| 3 1 5 3 | 1 1 1 1 | 67 39 | (-) 38237 | -0.003199 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.013075 |
| 1 1 7 3 | 1 1 1 1 | 90 39 | (-) 38260 | 0.003587 |
| 4 7 6 5 | 8 3 1 1 | 89 68 | (+) 41623 | -0.003797 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.199458
Printed all double excitations greater than 0.002942
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 2.9719 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1152 %
Double Excitation Contribution (+/-): 0.0656 % / 99.8193 %
||T1||/||T2|| : 0.0340
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 | | 0.017276 |
| 3 7 | 1 1 | 129 | | -0.017276 |
| 6 2 | 1 1 | 57 | | -0.012149 |
| 7 3 | 1 1 | 72 | | 0.012149 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | 0.699025 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.699025 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.006787
Printed all double excitations greater than 0.199885
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 2.9983 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6248 %
Double Excitation Contribution (+/-): 0.0654 % / 99.3098 %
||T1||/||T2|| : 0.0793
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 | | -0.016572 |
| 3 7 | 1 1 | 129 | | -0.016572 |
| 5 1 | 1 2 | 29 | | -0.070767 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.697217 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.697217 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.015809
Printed all double excitations greater than 0.199374
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= 0.109216
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.052203 1.420517
2 0.109241 2.972588
Converged root to diff. -0.000025 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -199.217118874209888
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.4205 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4590 %
Double Excitation Contribution (+/-): 0.1093 % / 0.4317 %
||T1||/||T2|| : 13.5587
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 | | 0.988390 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003145 |
| 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | 0.008529 |
| 5 1 1 1 | 1 1 2 1 | 29 1 | (-) 29 | -0.007186 |
| 5 1 1 1 | 2 1 2 1 | 30 1 | (-) 30 | 0.010867 |
| 5 1 1 1 | 4 1 2 1 | 32 1 | (-) 32 | 0.008343 |
| 5 1 1 1 | 5 1 2 1 | 33 1 | (-) 33 | 0.005021 |
| 5 1 1 1 | 9 1 2 1 | 37 1 | (-) 37 | -0.005962 |
| 5 1 1 1 | 11 1 2 1 | 39 1 | (-) 39 | 0.005815 |
| 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | -0.007795 |
| 5 1 1 1 | 1 2 2 1 | 29 2 | (-) 172 | -0.003065 |
| 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 4005 | 0.010381 |
| 5 1 1 1 | 2 2 1 2 | 2 29 | (-) 4006 | 0.008919 |
| 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | -0.004126 |
| 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | 0.004406 |
| 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | 0.004406 |
| 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | -0.006589 |
| 5 1 1 1 | 27 4 2 2 | 55 31 | (-) 4345 | -0.010229 |
| 5 1 1 1 | 24 7 2 2 | 52 34 | (-) 4771 | -0.011854 |
| 5 1 1 1 | 23 8 2 2 | 51 35 | (-) 4913 | 0.005389 |
| 5 1 1 1 | 21 10 2 2 | 49 37 | (-) 5197 | 0.004320 |
| 5 1 1 1 | 18 13 2 2 | 46 40 | (-) 5623 | 0.005278 |
| 5 1 1 1 | 17 14 2 2 | 45 41 | (-) 5765 | 0.003967 |
| 6 1 2 1 | 5 1 1 1 | 61 1 | (-) 61 | 0.003741 |
| 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | -0.007795 |
| 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.005539 |
| 6 1 2 1 | 2 2 1 2 | 58 29 | (+) 4062 | 0.002961 |
| 6 1 2 1 | 1 3 1 2 | 57 30 | (-) 4204 | 0.003564 |
| 7 1 3 1 | 5 1 1 1 | 76 1 | (-) 76 | 0.003741 |
| 7 1 3 1 | 14 1 1 1 | 85 1 | (-) 85 | -0.003266 |
| 7 1 3 1 | 15 1 1 1 | 86 1 | (-) 86 | 0.003170 |
| 7 1 3 1 | 13 2 1 1 | 84 2 | (-) 227 | -0.002985 |
| 7 1 3 1 | 14 2 1 2 | 85 29 | (-) 4089 | -0.003023 |
| 7 1 3 1 | 13 3 1 2 | 84 30 | (+) 4231 | -0.003391 |
| 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | 0.004287 |
| 1 1 5 1 | 14 2 1 2 | 100 29 | (-) 4104 | -0.003023 |
| 1 1 5 1 | 13 3 1 2 | 99 30 | (+) 4246 | -0.003391 |
| 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | 0.004287 |
| 2 1 6 1 | 1 1 1 1 | 114 1 | (+) 114 | 0.003963 |
| 2 1 6 1 | 1 1 1 1 | 114 1 | (-) 114 | -0.006975 |
| 2 1 6 1 | 6 1 1 1 | 119 1 | (-) 119 | -0.003246 |
| 2 1 6 1 | 5 1 1 2 | 118 28 | (+) 3979 | 0.003850 |
| 3 1 7 1 | 1 1 1 1 | 129 1 | (+) 129 | 0.003963 |
| 3 1 7 1 | 1 1 1 1 | 129 1 | (-) 129 | -0.006975 |
| 3 1 7 1 | 6 1 1 1 | 134 1 | (-) 134 | -0.003246 |
| 5 2 1 2 | 28 4 1 1 | 28 58 | (-) 8179 | 0.005503 |
| 2 2 6 2 | 3 2 1 1 | 116 56 | (+) 7981 | -0.003595 |
| 2 2 6 2 | 3 2 1 1 | 116 56 | (-) 7981 | -0.004627 |
| 2 2 6 2 | 4 2 1 1 | 117 56 | (-) 7982 | -0.003077 |
| 2 2 6 2 | 7 2 1 1 | 120 56 | (+) 7985 | 0.003103 |
| 2 2 6 2 | 7 2 1 1 | 120 56 | (-) 7985 | 0.003866 |
| 2 2 6 2 | 1 4 1 1 | 114 58 | (-) 8265 | -0.003150 |
| 2 2 6 2 | 5 4 1 1 | 118 58 | (-) 8269 | 0.003337 |
| 5 3 1 3 | 13 4 1 1 | 13 73 | (-) 10309 | 0.005503 |
| 1 3 5 3 | 15 2 1 1 | 101 71 | (+) 10111 | -0.003595 |
| 1 3 5 3 | 15 2 1 1 | 101 71 | (-) 10111 | -0.004627 |
| 1 3 5 3 | 16 2 1 1 | 102 71 | (-) 10112 | -0.003077 |
| 1 3 5 3 | 19 2 1 1 | 105 71 | (+) 10115 | 0.003103 |
| 1 3 5 3 | 19 2 1 1 | 105 71 | (-) 10115 | 0.003866 |
| 1 3 5 3 | 13 4 1 1 | 99 73 | (-) 10395 | -0.003150 |
| 1 3 5 3 | 17 4 1 1 | 103 73 | (-) 10399 | 0.003337 |
| 7 5 3 5 | 15 2 1 1 | 86 86 | (-) 12241 | -0.003751 |
| 1 5 5 5 | 4 2 1 1 | 90 86 | (-) 12245 | 0.003277 |
| 3 5 7 5 | 13 3 1 1 | 141 87 | (-) 12439 | -0.002992 |
| 6 6 2 6 | 3 1 1 1 | 59 113 | (+) 16075 | -0.004552 |
| 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | -0.005939 |
| 6 6 2 6 | 4 1 1 1 | 60 113 | (+) 16076 | -0.003944 |
| 6 6 2 6 | 4 1 1 1 | 60 113 | (-) 16076 | -0.004946 |
| 6 6 2 6 | 7 1 1 1 | 63 113 | (+) 16079 | 0.003675 |
| 6 6 2 6 | 7 1 1 1 | 63 113 | (-) 16079 | 0.004704 |
| 6 6 2 6 | 3 2 1 1 | 59 114 | (+) 16218 | 0.003331 |
| 6 6 2 6 | 1 3 1 1 | 57 115 | (-) 16359 | -0.003630 |
| 6 6 2 6 | 5 3 1 1 | 61 115 | (+) 16363 | 0.003066 |
| 6 6 2 6 | 5 3 1 1 | 61 115 | (-) 16363 | 0.003812 |
| 1 6 5 6 | 23 7 1 1 | 109 119 | (-) 16983 | -0.003944 |
| 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | -0.003426 |
| 2 6 6 6 | 1 2 1 1 | 114 114 | (-) 16273 | 0.006763 |
| 5 7 1 7 | 16 1 2 1 | 44 128 | (+) 18205 | -0.004552 |
| 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | -0.005939 |
| 5 7 1 7 | 17 1 2 1 | 45 128 | (+) 18206 | -0.003944 |
| 5 7 1 7 | 17 1 2 1 | 45 128 | (-) 18206 | -0.004946 |
| 5 7 1 7 | 20 1 2 1 | 48 128 | (+) 18209 | 0.003675 |
| 5 7 1 7 | 20 1 2 1 | 48 128 | (-) 18209 | 0.004704 |
| 5 7 1 7 | 16 2 2 1 | 44 129 | (+) 18348 | 0.003331 |
| 5 7 1 7 | 14 3 2 1 | 42 130 | (-) 18489 | -0.003630 |
| 5 7 1 7 | 18 3 2 1 | 46 130 | (+) 18493 | 0.003066 |
| 5 7 1 7 | 18 3 2 1 | 46 130 | (-) 18493 | 0.003812 |
| 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | -0.003426 |
| 1 7 5 7 | 13 2 1 1 | 99 129 | (-) 18403 | 0.006763 |
| 1 7 5 7 | 8 7 1 1 | 94 134 | (-) 19113 | -0.003944 |
| 2 2 5 1 | 15 1 1 2 | 81 16 | (-) 22127 | -0.007634 |
| 2 2 5 1 | 15 3 1 2 | 81 18 | (-) 22359 | -0.003203 |
| 2 2 5 1 | 15 5 1 2 | 81 20 | (-) 22591 | 0.003113 |
| 6 1 1 2 | 2 1 1 1 | 2 31 | (+) 23788 | -0.004596 |
| 6 1 1 2 | 2 1 1 1 | 2 31 | (-) 23788 | -0.003484 |
| 6 1 1 2 | 1 1 2 1 | 16 31 | (-) 23802 | 0.008988 |
| 6 1 1 2 | 4 1 2 1 | 19 31 | (-) 23805 | 0.003961 |
| 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | 0.003352 |
| 2 1 5 2 | 1 1 1 1 | 67 31 | (-) 23853 | -0.003199 |
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.013075 |
| 1 1 6 2 | 1 1 1 1 | 82 31 | (-) 23868 | 0.003587 |
| 2 6 5 5 | 15 3 1 1 | 81 68 | (+) 28159 | -0.003797 |
| 4 3 6 1 | 8 1 1 2 | 89 16 | (-) 35591 | -0.007634 |
| 4 3 6 1 | 8 3 1 2 | 89 18 | (-) 35823 | -0.003203 |
| 4 3 6 1 | 8 5 1 2 | 89 20 | (-) 36055 | 0.003113 |
| 7 1 1 3 | 2 1 1 1 | 2 39 | (+) 38172 | -0.004596 |
| 7 1 1 3 | 2 1 1 1 | 2 39 | (-) 38172 | -0.003484 |
| 7 1 1 3 | 1 1 2 1 | 16 39 | (-) 38186 | 0.008988 |
| 7 1 1 3 | 4 1 2 1 | 19 39 | (-) 38189 | 0.003961 |
| 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | 0.003352 |
| 3 1 5 3 | 1 1 1 1 | 67 39 | (-) 38237 | -0.003199 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.013075 |
| 1 1 7 3 | 1 1 1 1 | 90 39 | (-) 38260 | 0.003587 |
| 4 7 6 5 | 8 3 1 1 | 89 68 | (+) 41623 | -0.003797 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.199458
Printed all double excitations greater than 0.002942
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 2.9726 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1152 %
Double Excitation Contribution (+/-): 0.0656 % / 99.8193 %
||T1||/||T2|| : 0.0340
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 | | 0.017276 |
| 3 7 | 1 1 | 129 | | -0.017276 |
| 6 2 | 1 1 | 57 | | -0.012149 |
| 7 3 | 1 1 | 72 | | 0.012149 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | 0.699025 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.699025 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.006787
Printed all double excitations greater than 0.199885
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.052203
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.052256 1.421963
Converged root to diff. -0.000053 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -199.274103277420721
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.4220 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4595 %
Double Excitation Contribution (+/-): 0.1092 % / 0.4313 %
||T1||/||T2|| : 13.5650
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 | | 0.988390 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003145 |
| 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | 0.008522 |
| 5 1 1 1 | 1 1 2 1 | 29 1 | (-) 29 | -0.007179 |
| 5 1 1 1 | 2 1 2 1 | 30 1 | (-) 30 | 0.010861 |
| 5 1 1 1 | 4 1 2 1 | 32 1 | (-) 32 | 0.008339 |
| 5 1 1 1 | 5 1 2 1 | 33 1 | (-) 33 | 0.005018 |
| 5 1 1 1 | 9 1 2 1 | 37 1 | (-) 37 | -0.005960 |
| 5 1 1 1 | 11 1 2 1 | 39 1 | (-) 39 | 0.005814 |
| 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | -0.007791 |
| 5 1 1 1 | 1 2 2 1 | 29 2 | (-) 172 | -0.003065 |
| 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 4005 | 0.010373 |
| 5 1 1 1 | 2 2 1 2 | 2 29 | (-) 4006 | 0.008915 |
| 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | -0.004123 |
| 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | 0.004400 |
| 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | 0.004400 |
| 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | -0.006584 |
| 5 1 1 1 | 27 4 2 2 | 55 31 | (-) 4345 | -0.010222 |
| 5 1 1 1 | 24 7 2 2 | 52 34 | (-) 4771 | -0.011849 |
| 5 1 1 1 | 23 8 2 2 | 51 35 | (-) 4913 | 0.005387 |
| 5 1 1 1 | 21 10 2 2 | 49 37 | (-) 5197 | 0.004319 |
| 5 1 1 1 | 18 13 2 2 | 46 40 | (-) 5623 | 0.005277 |
| 5 1 1 1 | 17 14 2 2 | 45 41 | (-) 5765 | 0.003966 |
| 6 1 2 1 | 5 1 1 1 | 61 1 | (-) 61 | 0.003741 |
| 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | -0.007791 |
| 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.005531 |
| 6 1 2 1 | 2 2 1 2 | 58 29 | (+) 4062 | 0.002957 |
| 6 1 2 1 | 1 3 1 2 | 57 30 | (-) 4204 | 0.003562 |
| 7 1 3 1 | 5 1 1 1 | 76 1 | (-) 76 | 0.003741 |
| 7 1 3 1 | 14 1 1 1 | 85 1 | (-) 85 | -0.003263 |
| 7 1 3 1 | 15 1 1 1 | 86 1 | (-) 86 | 0.003168 |
| 7 1 3 1 | 13 2 1 1 | 84 2 | (-) 227 | -0.002982 |
| 7 1 3 1 | 14 2 1 2 | 85 29 | (-) 4089 | -0.003016 |
| 7 1 3 1 | 13 3 1 2 | 84 30 | (+) 4231 | -0.003387 |
| 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | 0.004282 |
| 1 1 5 1 | 14 2 1 2 | 100 29 | (-) 4104 | -0.003016 |
| 1 1 5 1 | 13 3 1 2 | 99 30 | (+) 4246 | -0.003387 |
| 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | 0.004282 |
| 2 1 6 1 | 1 1 1 1 | 114 1 | (+) 114 | 0.003962 |
| 2 1 6 1 | 1 1 1 1 | 114 1 | (-) 114 | -0.006974 |
| 2 1 6 1 | 6 1 1 1 | 119 1 | (-) 119 | -0.003246 |
| 2 1 6 1 | 5 1 1 2 | 118 28 | (+) 3979 | 0.003851 |
| 3 1 7 1 | 1 1 1 1 | 129 1 | (+) 129 | 0.003962 |
| 3 1 7 1 | 1 1 1 1 | 129 1 | (-) 129 | -0.006974 |
| 3 1 7 1 | 6 1 1 1 | 134 1 | (-) 134 | -0.003246 |
| 5 2 1 2 | 28 4 1 1 | 28 58 | (-) 8179 | 0.005502 |
| 2 2 6 2 | 3 2 1 1 | 116 56 | (+) 7981 | -0.003591 |
| 2 2 6 2 | 3 2 1 1 | 116 56 | (-) 7981 | -0.004627 |
| 2 2 6 2 | 4 2 1 1 | 117 56 | (-) 7982 | -0.003079 |
| 2 2 6 2 | 7 2 1 1 | 120 56 | (+) 7985 | 0.003102 |
| 2 2 6 2 | 7 2 1 1 | 120 56 | (-) 7985 | 0.003868 |
| 2 2 6 2 | 1 4 1 1 | 114 58 | (-) 8265 | -0.003151 |
| 2 2 6 2 | 5 4 1 1 | 118 58 | (-) 8269 | 0.003337 |
| 5 3 1 3 | 13 4 1 1 | 13 73 | (-) 10309 | 0.005502 |
| 1 3 5 3 | 15 2 1 1 | 101 71 | (+) 10111 | -0.003591 |
| 1 3 5 3 | 15 2 1 1 | 101 71 | (-) 10111 | -0.004627 |
| 1 3 5 3 | 16 2 1 1 | 102 71 | (-) 10112 | -0.003079 |
| 1 3 5 3 | 19 2 1 1 | 105 71 | (+) 10115 | 0.003102 |
| 1 3 5 3 | 19 2 1 1 | 105 71 | (-) 10115 | 0.003868 |
| 1 3 5 3 | 13 4 1 1 | 99 73 | (-) 10395 | -0.003151 |
| 1 3 5 3 | 17 4 1 1 | 103 73 | (-) 10399 | 0.003337 |
| 7 5 3 5 | 15 2 1 1 | 86 86 | (-) 12241 | -0.003751 |
| 1 5 5 5 | 4 2 1 1 | 90 86 | (-) 12245 | 0.003278 |
| 3 5 7 5 | 13 3 1 1 | 141 87 | (-) 12439 | -0.002991 |
| 6 6 2 6 | 3 1 1 1 | 59 113 | (+) 16075 | -0.004545 |
| 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | -0.005938 |
| 6 6 2 6 | 4 1 1 1 | 60 113 | (+) 16076 | -0.003940 |
| 6 6 2 6 | 4 1 1 1 | 60 113 | (-) 16076 | -0.004948 |
| 6 6 2 6 | 7 1 1 1 | 63 113 | (+) 16079 | 0.003673 |
| 6 6 2 6 | 7 1 1 1 | 63 113 | (-) 16079 | 0.004706 |
| 6 6 2 6 | 3 2 1 1 | 59 114 | (+) 16218 | 0.003329 |
| 6 6 2 6 | 1 3 1 1 | 57 115 | (-) 16359 | -0.003630 |
| 6 6 2 6 | 5 3 1 1 | 61 115 | (+) 16363 | 0.003065 |
| 6 6 2 6 | 5 3 1 1 | 61 115 | (-) 16363 | 0.003812 |
| 1 6 5 6 | 23 7 1 1 | 109 119 | (-) 16983 | -0.003944 |
| 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | -0.003423 |
| 2 6 6 6 | 1 2 1 1 | 114 114 | (-) 16273 | 0.006759 |
| 5 7 1 7 | 16 1 2 1 | 44 128 | (+) 18205 | -0.004545 |
| 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | -0.005938 |
| 5 7 1 7 | 17 1 2 1 | 45 128 | (+) 18206 | -0.003940 |
| 5 7 1 7 | 17 1 2 1 | 45 128 | (-) 18206 | -0.004948 |
| 5 7 1 7 | 20 1 2 1 | 48 128 | (+) 18209 | 0.003673 |
| 5 7 1 7 | 20 1 2 1 | 48 128 | (-) 18209 | 0.004706 |
| 5 7 1 7 | 16 2 2 1 | 44 129 | (+) 18348 | 0.003329 |
| 5 7 1 7 | 14 3 2 1 | 42 130 | (-) 18489 | -0.003630 |
| 5 7 1 7 | 18 3 2 1 | 46 130 | (+) 18493 | 0.003065 |
| 5 7 1 7 | 18 3 2 1 | 46 130 | (-) 18493 | 0.003812 |
| 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | -0.003423 |
| 1 7 5 7 | 13 2 1 1 | 99 129 | (-) 18403 | 0.006759 |
| 1 7 5 7 | 8 7 1 1 | 94 134 | (-) 19113 | -0.003944 |
| 2 2 5 1 | 15 1 1 2 | 81 16 | (-) 22127 | -0.007625 |
| 2 2 5 1 | 15 3 1 2 | 81 18 | (-) 22359 | -0.003202 |
| 2 2 5 1 | 15 5 1 2 | 81 20 | (-) 22591 | 0.003113 |
| 6 1 1 2 | 2 1 1 1 | 2 31 | (+) 23788 | -0.004593 |
| 6 1 1 2 | 2 1 1 1 | 2 31 | (-) 23788 | -0.003483 |
| 6 1 1 2 | 1 1 2 1 | 16 31 | (-) 23802 | 0.008977 |
| 6 1 1 2 | 4 1 2 1 | 19 31 | (-) 23805 | 0.003961 |
| 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | 0.003350 |
| 2 1 5 2 | 1 1 1 1 | 67 31 | (-) 23853 | -0.003199 |
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.013055 |
| 1 1 6 2 | 1 1 1 1 | 82 31 | (-) 23868 | 0.003577 |
| 2 6 5 5 | 15 3 1 1 | 81 68 | (+) 28159 | -0.003794 |
| 4 3 6 1 | 8 1 1 2 | 89 16 | (-) 35591 | -0.007625 |
| 4 3 6 1 | 8 3 1 2 | 89 18 | (-) 35823 | -0.003202 |
| 4 3 6 1 | 8 5 1 2 | 89 20 | (-) 36055 | 0.003113 |
| 7 1 1 3 | 2 1 1 1 | 2 39 | (+) 38172 | -0.004593 |
| 7 1 1 3 | 2 1 1 1 | 2 39 | (-) 38172 | -0.003483 |
| 7 1 1 3 | 1 1 2 1 | 16 39 | (-) 38186 | 0.008977 |
| 7 1 1 3 | 4 1 2 1 | 19 39 | (-) 38189 | 0.003961 |
| 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | 0.003350 |
| 3 1 5 3 | 1 1 1 1 | 67 39 | (-) 38237 | -0.003199 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.013055 |
| 1 1 7 3 | 1 1 1 1 | 90 39 | (-) 38260 | 0.003577 |
| 4 7 6 5 | 8 3 1 1 | 89 68 | (+) 41623 | -0.003794 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.199459
Printed all double excitations greater than 0.002941
*******************************************************************************
--------------------------
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= 0.716703
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0520377048 1.4160179786
2 0.4340833721 11.8120094183
3 0.7134514594 19.4140017770
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.274321759890711
@@ 6 2 -198.892276092555448
@@ 6 3 -198.612908005282492
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.4160 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 63.4236 %
Double Excitation Contribution : 36.5764 %
||T1||/||T2|| : 1.3168
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 | | 0.791944 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.582627 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.159278
Printed all double excitations greater than 0.120957
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8120 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 31.8682 %
Double Excitation Contribution : 68.1318 %
||T1||/||T2|| : 0.6839
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 | | 0.548145 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | -0.780911 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9541
Printed all single excitations greater than 0.112904
Printed all double excitations greater than 0.165084
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.4140 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.7800 %
Double Excitation Contribution : 12.2200 %
||T1||/||T2|| : 2.6802
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 | | 0.908106 |
| 5 2 | 2 1 | 32 | | 0.194765 |
+-----------------------------------------------------------------------------+
| 3 2 7 1 | 5 8 1 2 | 133 23 | 3279 | 0.219461 |
| 4 1 7 1 | 4 10 1 2 | 112 37 | 20876 | 0.144085 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.187382
Printed all double excitations greater than 0.069914
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= 0.713451
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.052076 1.417049
2 0.434197 11.815102
3 0.713457 19.414159
Converged root to diff. -0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -198.612902228654178
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.4170 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 63.4377 %
Double Excitation Contribution : 36.5623 %
||T1||/||T2|| : 1.3172
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 | | 0.792033 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.582505 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.159296
Printed all double excitations greater than 0.120934
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8151 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 31.8592 %
Double Excitation Contribution : 68.1408 %
||T1||/||T2|| : 0.6838
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 | | 0.548057 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | -0.780955 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9541
Printed all single excitations greater than 0.112888
Printed all double excitations greater than 0.165095
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.4142 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.7856 %
Double Excitation Contribution : 12.2144 %
||T1||/||T2|| : 2.6809
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 | | 0.908142 |
| 5 2 | 2 1 | 32 | | 0.194734 |
+-----------------------------------------------------------------------------+
| 3 2 7 1 | 5 8 1 2 | 133 23 | 3279 | 0.219390 |
| 4 1 7 1 | 4 10 1 2 | 112 37 | 20876 | 0.144067 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.187388
Printed all double excitations greater than 0.069898
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= 0.434197
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.055035 1.497567
2 0.443233 12.060989
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= 0.443233
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.054944 1.495111
2 0.442967 12.053734
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= 0.442967
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.054947 1.495184
2 0.442975 12.053952
Converged root to diff. -0.000008 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -198.883384865325553
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.4952 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 64.5103 %
Double Excitation Contribution : 35.4897 %
||T1||/||T2|| : 1.3482
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 | | 0.798757 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.573352 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.160637
Printed all double excitations greater than 0.119146
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0540 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 31.2142 %
Double Excitation Contribution : 68.7858 %
||T1||/||T2|| : 0.6736
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 | | 0.541402 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | -0.783931 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9527
Printed all single excitations greater than 0.111739
Printed all double excitations greater than 0.165874
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.054947
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.058457 1.590703
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.058457
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.058428 1.589910
Converged root to diff. 0.000029 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -199.267931339352373
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.5899 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 65.7287 %
Double Excitation Contribution : 34.2713 %
||T1||/||T2|| : 1.3849
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 | | 0.806322 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.562773 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.162147
Printed all double excitations greater than 0.117083
*******************************************************************************
--------------------------
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= 0.696286
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0506223940 1.3775054118
2 0.3433479418 9.3429727629
3 0.6922009659 18.8357464341
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.275737070721760
@@ 6 2 -198.983011522854440
@@ 6 3 -198.634158498769864
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.3775 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9017 %
Double Excitation Contribution (+/-): 0.1050 % / 9.9933 %
||T1||/||T2|| : 2.9837
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 | | 0.941438 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.303344 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.189633
Printed all double excitations greater than 0.063556
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3430 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 57.8355 %
Double Excitation Contribution (+/-): 1.5798 % / 40.5847 %
||T1||/||T2|| : 1.1712
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 | | 0.730773 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | -0.605174 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9488
Printed all single excitations greater than 0.152099
Printed all double excitations greater than 0.129868
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.8357 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9102 %
Double Excitation Contribution (+/-): 0.4716 % / 3.6183 %
||T1||/||T2|| : 4.8426
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 | | 0.923594 |
| 5 2 | 2 1 | 32 | | 0.299658 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 13 10 1 2 | 13 25 | (-) 3445 | -0.065939 |
| 3 2 7 1 | 5 8 1 2 | 133 23 | (-) 3279 | 0.100935 |
| 4 1 7 1 | 4 10 1 2 | 112 37 | (-) 20876 | 0.099224 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.195867
Printed all double excitations greater than 0.040447
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= 0.692201
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.050657 1.378457
2 0.343507 9.347298
3 0.692205 18.835861
Converged root to diff. -0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -198.634154280984433
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.3785 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9102 %
Double Excitation Contribution (+/-): 0.1050 % / 9.9848 %
||T1||/||T2|| : 2.9851
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 | | 0.941484 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.303204 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.189642
Printed all double excitations greater than 0.063529
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3473 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 57.8194 %
Double Excitation Contribution (+/-): 1.5804 % / 40.6002 %
||T1||/||T2|| : 1.1708
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 | | 0.730641 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | -0.605285 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9488
Printed all single excitations greater than 0.152078
Printed all double excitations greater than 0.129893
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.8359 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9122 %
Double Excitation Contribution (+/-): 0.4712 % / 3.6166 %
||T1||/||T2|| : 4.8439
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 | | 0.923621 |
| 5 2 | 2 1 | 32 | | 0.299611 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 13 10 1 2 | 13 25 | (-) 3445 | -0.065930 |
| 3 2 7 1 | 5 8 1 2 | 133 23 | (-) 3279 | 0.100897 |
| 4 1 7 1 | 4 10 1 2 | 112 37 | (-) 20876 | 0.099205 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.195870
Printed all double excitations greater than 0.040437
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= 0.343507
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.053624 1.459193
2 0.355592 9.676156
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= 0.355592
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.053529 1.456586
2 0.355219 9.665996
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= 0.355219
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.053531 1.456639
2 0.355230 9.666297
Converged root to diff. -0.000011 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -198.971129574309174
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.4566 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5021 %
Double Excitation Contribution (+/-): 0.1045 % / 9.3934 %
||T1||/||T2|| : 3.0868
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 | | 0.944649 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.293531 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.190265
Printed all double excitations greater than 0.061637
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6663 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 56.7599 %
Double Excitation Contribution (+/-): 1.6046 % / 41.6355 %
||T1||/||T2|| : 1.1457
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 | | -0.153344 |
| 5 2 | 1 1 | 31 | | 0.721254 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | -0.612380 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9585
Printed all single excitations greater than 0.150678
Printed all double excitations greater than 0.131514
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.053531
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.055731 1.516510
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.055731
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.055729 1.516471
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -199.270630166210765
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.5165 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9045 %
Double Excitation Contribution (+/-): 0.1043 % / 8.9911 %
||T1||/||T2|| : 3.1614
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 | | 0.946789 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.286761 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.190688
Printed all double excitations greater than 0.060317
*******************************************************************************
--------------------------
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= 0.716703
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0520377048 1.4160179786
2 0.4340833721 11.8120094183
3 0.7134514594 19.4140017770
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.274321759890711
@@ 7 2 -198.892276092555448
@@ 7 3 -198.612908005282492
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.4160 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 63.4236 %
Double Excitation Contribution : 36.5764 %
||T1||/||T2|| : 1.3168
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 | | 0.791944 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.582627 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.159278
Printed all double excitations greater than 0.120957
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8120 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 31.8682 %
Double Excitation Contribution : 68.1318 %
||T1||/||T2|| : 0.6839
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 | | 0.548145 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | -0.780911 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9541
Printed all single excitations greater than 0.112904
Printed all double excitations greater than 0.165084
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.4140 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.7800 %
Double Excitation Contribution : 12.2200 %
||T1||/||T2|| : 2.6802
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 | | 0.908106 |
| 5 3 | 2 1 | 40 | | 0.194765 |
+-----------------------------------------------------------------------------+
| 3 3 7 1 | 13 8 1 2 | 141 23 | 3287 | 0.219461 |
| 4 1 6 1 | 7 20 1 2 | 88 47 | 31756 | 0.144085 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.187382
Printed all double excitations greater than 0.069914
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= 0.713451
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.052076 1.417049
2 0.434197 11.815102
3 0.713457 19.414159
Converged root to diff. -0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -198.612902228654150
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.4170 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 63.4377 %
Double Excitation Contribution : 36.5623 %
||T1||/||T2|| : 1.3172
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 | | 0.792033 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.582505 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.159296
Printed all double excitations greater than 0.120934
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8151 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 31.8592 %
Double Excitation Contribution : 68.1408 %
||T1||/||T2|| : 0.6838
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 | | 0.548057 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | -0.780955 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9541
Printed all single excitations greater than 0.112888
Printed all double excitations greater than 0.165095
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.4142 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.7856 %
Double Excitation Contribution : 12.2144 %
||T1||/||T2|| : 2.6809
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 | | 0.908142 |
| 5 3 | 2 1 | 40 | | 0.194734 |
+-----------------------------------------------------------------------------+
| 3 3 7 1 | 13 8 1 2 | 141 23 | 3287 | 0.219390 |
| 4 1 6 1 | 7 20 1 2 | 88 47 | 31756 | 0.144067 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.187388
Printed all double excitations greater than 0.069898
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= 0.434197
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.055035 1.497567
2 0.443233 12.060989
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= 0.443233
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.054944 1.495111
2 0.442967 12.053734
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= 0.442967
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.054947 1.495184
2 0.442975 12.053952
Converged root to diff. -0.000008 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -198.883384865325553
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.4952 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 64.5103 %
Double Excitation Contribution : 35.4897 %
||T1||/||T2|| : 1.3482
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 | | 0.798757 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.573352 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.160637
Printed all double excitations greater than 0.119146
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0540 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 31.2142 %
Double Excitation Contribution : 68.7858 %
||T1||/||T2|| : 0.6736
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 | | 0.541402 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | -0.783931 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9527
Printed all single excitations greater than 0.111739
Printed all double excitations greater than 0.165874
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.054947
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.058457 1.590703
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.058457
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.058428 1.589910
Converged root to diff. 0.000029 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -199.267931339352373
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.5899 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 65.7287 %
Double Excitation Contribution : 34.2713 %
||T1||/||T2|| : 1.3849
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 | | 0.806322 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.562773 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.162147
Printed all double excitations greater than 0.117083
*******************************************************************************
--------------------------
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= 0.696286
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0506223940 1.3775054118
2 0.3433479418 9.3429727629
3 0.6922009659 18.8357464341
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.275737070721760
@@ 7 2 -198.983011522854412
@@ 7 3 -198.634158498769864
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.3775 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9017 %
Double Excitation Contribution (+/-): 0.1050 % / 9.9933 %
||T1||/||T2|| : 2.9837
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 | | 0.941438 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.303344 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.189633
Printed all double excitations greater than 0.063556
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3430 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 57.8355 %
Double Excitation Contribution (+/-): 1.5798 % / 40.5847 %
||T1||/||T2|| : 1.1712
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 | | 0.730773 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | -0.605174 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9488
Printed all single excitations greater than 0.152099
Printed all double excitations greater than 0.129868
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.8357 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9102 %
Double Excitation Contribution (+/-): 0.4716 % / 3.6183 %
||T1||/||T2|| : 4.8426
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 | | 0.923594 |
| 5 3 | 2 1 | 40 | | 0.299658 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 21 10 1 2 | 21 25 | (-) 3453 | -0.065939 |
| 3 3 7 1 | 13 8 1 2 | 141 23 | (-) 3287 | 0.100935 |
| 4 1 6 1 | 7 20 1 2 | 88 47 | (-) 31756 | 0.099224 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.195867
Printed all double excitations greater than 0.040447
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= 0.692201
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.050657 1.378457
2 0.343507 9.347298
3 0.692205 18.835861
Converged root to diff. -0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -198.634154280984433
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.3785 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9102 %
Double Excitation Contribution (+/-): 0.1050 % / 9.9848 %
||T1||/||T2|| : 2.9851
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 | | 0.941484 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.303204 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.189642
Printed all double excitations greater than 0.063529
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3473 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 57.8194 %
Double Excitation Contribution (+/-): 1.5804 % / 40.6002 %
||T1||/||T2|| : 1.1708
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 | | 0.730641 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | -0.605285 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9488
Printed all single excitations greater than 0.152078
Printed all double excitations greater than 0.129893
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.8359 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9122 %
Double Excitation Contribution (+/-): 0.4712 % / 3.6166 %
||T1||/||T2|| : 4.8439
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 | | 0.923621 |
| 5 3 | 2 1 | 40 | | 0.299611 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 21 10 1 2 | 21 25 | (-) 3453 | -0.065930 |
| 3 3 7 1 | 13 8 1 2 | 141 23 | (-) 3287 | 0.100897 |
| 4 1 6 1 | 7 20 1 2 | 88 47 | (-) 31756 | 0.099205 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.195870
Printed all double excitations greater than 0.040437
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= 0.343507
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.053624 1.459193
2 0.355592 9.676156
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= 0.355592
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.053529 1.456586
2 0.355219 9.665996
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= 0.355219
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.053531 1.456639
2 0.355230 9.666297
Converged root to diff. -0.000011 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -198.971129574309145
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.4566 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5021 %
Double Excitation Contribution (+/-): 0.1045 % / 9.3934 %
||T1||/||T2|| : 3.0868
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 | | 0.944649 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.293531 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.190265
Printed all double excitations greater than 0.061637
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6663 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 56.7599 %
Double Excitation Contribution (+/-): 1.6046 % / 41.6355 %
||T1||/||T2|| : 1.1457
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 | | -0.153344 |
| 5 3 | 1 1 | 39 | | 0.721254 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | -0.612380 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9585
Printed all single excitations greater than 0.150678
Printed all double excitations greater than 0.131514
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.053531
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.055731 1.516510
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.055731
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.055729 1.516471
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -199.270630166210765
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.5165 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9045 %
Double Excitation Contribution (+/-): 0.1043 % / 8.9911 %
||T1||/||T2|| : 3.1614
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 | | 0.946789 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.286761 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.190688
Printed all double excitations greater than 0.060317
*******************************************************************************
--------------------------
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= 0.810962
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0885118146 2.4085289942
2 0.4497325873 12.2378462256
3 0.7843686705 21.3437572558
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -199.237847650087645
@@ 8 2 -198.876626877358007
@@ 8 3 -198.541990794167475
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.4085 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0249 %
Double Excitation Contribution : 99.9751 %
||T1||/||T2|| : 0.0158
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 | | -0.007788 |
| 3 6 | 1 1 | 55 | | 0.007788 |
| 6 3 | 1 1 | 32 | | 0.005652 |
| 7 2 | 1 1 | 17 | | -0.005652 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | -0.699776 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | 0.699776 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.003154
Printed all double excitations greater than 0.199975
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.2378 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0490 %
Double Excitation Contribution : 99.9510 %
||T1||/||T2|| : 0.0221
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 | | 0.011401 |
| 3 6 | 1 1 | 55 | | 0.011401 |
| 6 3 | 1 1 | 32 | | 0.007940 |
| 7 2 | 1 1 | 17 | | 0.007940 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | 0.690824 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | 0.690824 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.004427
Printed all double excitations greater than 0.199951
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.3438 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6825 %
Double Excitation Contribution : 99.3175 %
||T1||/||T2|| : 0.0829
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 | | -0.056332 |
| 3 6 | 1 1 | 55 | | -0.056343 |
+-----------------------------------------------------------------------------+
| 5 4 2 2 | 9 1 1 1 | 39 31 | 15531 | 0.401333 |
| 1 8 6 6 | 8 2 1 1 | 89 82 | 21497 | -0.553530 |
| 8 1 2 2 | 1 9 1 1 | 31 39 | 29907 | 0.401328 |
| 3 5 5 6 | 15 10 1 1 | 81 90 | 35873 | -0.553539 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.016522
Printed all double excitations greater than 0.199316
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= 0.784369
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.089375 2.432015
2 0.452298 12.307656
3 0.785473 21.373815
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= 0.785473
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.089339 2.431047
2 0.452192 12.304762
3 0.785428 21.372572
Converged root to diff. 0.000046 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -198.540931860212595
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.4310 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0250 %
Double Excitation Contribution : 99.9750 %
||T1||/||T2|| : 0.0158
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 | | -0.007828 |
| 3 6 | 1 1 | 55 | | 0.007828 |
| 6 3 | 1 1 | 32 | | 0.005675 |
| 7 2 | 1 1 | 17 | | -0.005675 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | -0.699765 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | 0.699765 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.003165
Printed all double excitations greater than 0.199975
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3048 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0503 %
Double Excitation Contribution : 99.9497 %
||T1||/||T2|| : 0.0224
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 | | 0.011599 |
| 3 6 | 1 1 | 55 | | 0.011599 |
| 6 3 | 1 1 | 32 | | 0.008050 |
| 7 2 | 1 1 | 17 | | 0.008050 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | 0.690613 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | 0.690613 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.004487
Printed all double excitations greater than 0.199950
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.3726 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7528 %
Double Excitation Contribution : 99.2472 %
||T1||/||T2|| : 0.0871
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 | | -0.059219 |
| 3 6 | 1 1 | 55 | | -0.059217 |
+-----------------------------------------------------------------------------+
| 5 4 2 2 | 9 1 1 1 | 39 31 | 15531 | 0.402169 |
| 1 8 6 6 | 8 2 1 1 | 89 82 | 21497 | -0.552543 |
| 8 1 2 2 | 1 9 1 1 | 31 39 | 29907 | 0.402171 |
| 3 5 5 6 | 15 10 1 1 | 81 90 | 35873 | -0.552541 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.017353
Printed all double excitations greater than 0.199246
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= 0.452192
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.099258 2.700940
2 0.479802 13.056076
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= 0.479802
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.098494 2.680154
2 0.477788 13.001279
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= 0.477788
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.098550 2.681679
2 0.477937 13.005315
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= 0.477937
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.098546 2.681566
2 0.477926 13.005015
Converged root to diff. 0.000011 for root 2 in 5 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -198.848433956635688
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.6816 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0270 %
Double Excitation Contribution : 99.9730 %
||T1||/||T2|| : 0.0164
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 | | -0.008260 |
| 3 6 | 1 1 | 55 | | 0.008260 |
| 6 3 | 1 1 | 32 | | 0.005892 |
| 7 2 | 1 1 | 17 | | -0.005892 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | -0.699642 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | 0.699642 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.003286
Printed all double excitations greater than 0.199973
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0050 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0656 %
Double Excitation Contribution : 99.9344 %
||T1||/||T2|| : 0.0256
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 | | 0.013670 |
| 3 6 | 1 1 | 55 | | 0.013670 |
| 6 3 | 1 1 | 32 | | 0.009197 |
| 7 2 | 1 1 | 17 | | 0.009197 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | 0.688488 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | 0.688488 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.005124
Printed all double excitations greater than 0.199934
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.098546
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.108283 2.946542
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.108283
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.108052 2.940245
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.108052
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.108058 2.940395
Converged root to diff. -0.000006 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -199.218301927031860
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9404 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0289 %
Double Excitation Contribution : 99.9711 %
||T1||/||T2|| : 0.0170
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 | | -0.008663 |
| 3 6 | 1 1 | 55 | | 0.008663 |
| 6 3 | 1 1 | 32 | | 0.006112 |
| 7 2 | 1 1 | 17 | | -0.006112 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | -0.699534 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | 0.699534 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.003402
Printed all double excitations greater than 0.199971
*******************************************************************************
--------------------------
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= 0.793411
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0903294481 2.4579893180
2 0.3598966849 9.7932869696
3 0.7662307403 20.8501990670
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -199.236030016576677
@@ 8 2 -198.966462779753982
@@ 8 3 -198.560128724416558
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.4580 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0999 %
Double Excitation Contribution (+/-): 0.0682 % / 99.8319 %
||T1||/||T2|| : 0.0316
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 | | -0.015626 |
| 3 6 | 1 1 | 55 | | -0.015626 |
| 6 3 | 1 1 | 32 | | 0.011283 |
| 7 2 | 1 1 | 17 | | 0.011283 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.699282 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | -0.699282 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.006320
Printed all double excitations greater than 0.199900
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7933 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1326 %
Double Excitation Contribution (+/-): 0.0883 % / 99.7792 %
||T1||/||T2|| : 0.0364
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 | | -0.017649 |
| 3 6 | 1 1 | 55 | | 0.017649 |
| 6 3 | 1 1 | 32 | | -0.012958 |
| 7 2 | 1 1 | 17 | | 0.012958 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.690828 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | 0.690828 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.007282
Printed all double excitations greater than 0.199867
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.8502 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.7117 %
Double Excitation Contribution (+/-): 1.3106 % / 95.9777 %
||T1||/||T2|| : 0.1670
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 | | -0.110977 |
| 3 6 | 1 1 | 55 | | -0.110977 |
+-----------------------------------------------------------------------------+
| 5 4 2 2 | 9 1 1 1 | 39 31 | (-) 15531 | 0.395580 |
| 1 8 6 6 | 8 2 1 1 | 89 82 | (-) 21497 | 0.541376 |
| 8 1 2 2 | 1 9 1 1 | 31 39 | (-) 29907 | 0.395580 |
| 3 5 5 6 | 15 10 1 1 | 81 90 | (-) 35873 | 0.541376 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9611
Printed all single excitations greater than 0.032934
Printed all double excitations greater than 0.197270
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= 0.766231
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.091201 2.481703
2 0.362626 9.867553
3 0.767349 20.880620
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= 0.767349
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.091165 2.480738
2 0.362514 9.864514
3 0.767304 20.879414
Converged root to diff. 0.000044 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -198.559055095339886
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.4807 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1006 %
Double Excitation Contribution (+/-): 0.0681 % / 99.8314 %
||T1||/||T2|| : 0.0317
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 | | -0.015712 |
| 3 6 | 1 1 | 55 | | -0.015712 |
| 6 3 | 1 1 | 32 | | 0.011323 |
| 7 2 | 1 1 | 17 | | 0.011323 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.699270 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | -0.699270 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.006343
Printed all double excitations greater than 0.199899
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.8645 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1362 %
Double Excitation Contribution (+/-): 0.0883 % / 99.7755 %
||T1||/||T2|| : 0.0369
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 | | -0.017973 |
| 3 6 | 1 1 | 55 | | 0.017973 |
| 6 3 | 1 1 | 32 | | -0.013150 |
| 7 2 | 1 1 | 17 | | 0.013150 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.690604 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | 0.690604 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.007381
Printed all double excitations greater than 0.199864
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.8794 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.9581 %
Double Excitation Contribution (+/-): 1.3005 % / 95.7414 %
||T1||/||T2|| : 0.1746
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 | | -0.115978 |
| 3 6 | 1 1 | 55 | | -0.115978 |
+-----------------------------------------------------------------------------+
| 5 4 2 2 | 9 1 1 1 | 39 31 | (-) 15531 | 0.395923 |
| 1 8 6 6 | 8 2 1 1 | 89 82 | (-) 21497 | 0.539954 |
| 8 1 2 2 | 1 9 1 1 | 31 39 | (-) 29907 | 0.395923 |
| 3 5 5 6 | 15 10 1 1 | 81 90 | (-) 35873 | 0.539954 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.034398
Printed all double excitations greater than 0.197020
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= 0.362514
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.102896 2.799944
2 0.396440 10.787679
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= 0.396440
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.101994 2.775406
2 0.393999 10.721249
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= 0.393999
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.102059 2.777180
2 0.394176 10.726080
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= 0.394176
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.102055 2.777051
2 0.394163 10.725726
Converged root to diff. 0.000013 for root 2 in 5 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -198.932196278452750
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.7771 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1096 %
Double Excitation Contribution (+/-): 0.0664 % / 99.8240 %
||T1||/||T2|| : 0.0331
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 | | -0.016702 |
| 3 6 | 1 1 | 55 | | -0.016702 |
| 6 3 | 1 1 | 32 | | 0.011839 |
| 7 2 | 1 1 | 17 | | 0.011839 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.699115 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | -0.699115 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.006622
Printed all double excitations greater than 0.199890
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7257 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1837 %
Double Excitation Contribution (+/-): 0.0888 % / 99.7275 %
||T1||/||T2|| : 0.0429
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 | | -0.021853 |
| 3 6 | 1 1 | 55 | | 0.021853 |
| 6 3 | 1 1 | 32 | | -0.015427 |
| 7 2 | 1 1 | 17 | | 0.015427 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.687966 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | 0.687966 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.008572
Printed all double excitations greater than 0.199816
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.102055
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.109410 2.977206
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.109410
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.109236 2.972465
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.109236
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.109240 2.972577
Converged root to diff. -0.000004 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -199.217119250476117
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9726 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1153 %
Double Excitation Contribution (+/-): 0.0655 % / 99.8192 %
||T1||/||T2|| : 0.0340
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 | | -0.017287 |
| 3 6 | 1 1 | 55 | | -0.017287 |
| 6 3 | 1 1 | 32 | | 0.012152 |
| 7 2 | 1 1 | 17 | | 0.012152 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.699023 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | -0.699023 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.006790
Printed all double excitations greater than 0.199885
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -198.6622461580
Total MP2 energy: -199.2900295419
Total CC2 energy: -199.3100081834
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.7902984 | 21.50511 | 173450.442 | 88.67 |
| ^1Ag | 2 | 0.7975449 | 21.70230 | 175040.878 | 80.77 |
| ^1Ag | 3 | 0.8231839 | 22.39997 | 180667.989 | 75.84 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.7612878 | 20.71569 | 167083.350 | 96.22 |
| ^3Ag | 2 | 0.7804801 | 21.23794 | 171295.579 | 95.24 |
| ^3Ag | 3 | 0.8107490 | 22.06160 | 177938.839 | 98.18 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.0638123 | 1.73642 | 14005.183 | 90.93 |
| ^1B3u | 2 | 0.6898375 | 18.77143 | 151401.839 | 86.19 |
| ^1B3u | 3 | 0.7411885 | 20.16876 | 162672.066 | 92.41 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.0337014 | 0.91706 | 7396.607 | 97.78 |
| ^3B3u | 2 | 0.6794218 | 18.48801 | 149115.858 | 94.66 |
| ^3B3u | 3 | 0.7220204 | 19.64717 | 158465.158 | 96.20 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.0638123 | 1.73642 | 14005.183 | 90.93 |
| ^1B2u | 2 | 0.6898375 | 18.77143 | 151401.839 | 86.19 |
| ^1B2u | 3 | 0.7411885 | 20.16876 | 162672.066 | 92.41 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.0337014 | 0.91706 | 7396.607 | 97.78 |
| ^3B2u | 2 | 0.6794218 | 18.48801 | 149115.858 | 94.66 |
| ^3B2u | 3 | 0.7220204 | 19.64717 | 158465.158 | 96.20 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.7902997 | 21.50515 | 173450.723 | 88.13 |
| ^1B1g | 2 | 0.7910511 | 21.52560 | 173615.649 | 88.37 |
| ^1B1g | 3 | 0.8858902 | 24.10630 | 194430.430 | 91.74 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.7804801 | 21.23794 | 171295.588 | 95.24 |
| ^3B1g | 2 | 0.7909218 | 21.52208 | 173587.278 | 94.61 |
| ^3B1g | 3 | 0.8722729 | 23.73575 | 191441.774 | 96.08 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.4379093 | 11.91612 | 96109.983 | 96.18 |
| ^1B1u | 2 | 0.7590373 | 20.65446 | 166589.428 | 89.77 |
| ^1B1u | 3 | 0.7966828 | 21.67884 | 174851.661 | 87.52 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.0539282 | 1.46746 | 11835.864 | 99.51 |
| ^3B1u | 2 | 0.7322347 | 19.92512 | 160706.945 | 96.41 |
| ^3B1u | 3 | 0.7492740 | 20.38878 | 164446.636 | 95.82 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.1016823 | 2.76692 | 22316.677 | 89.54 |
| ^1B2g | 2 | 0.6593765 | 17.94255 | 144716.413 | 89.03 |
| ^1B2g | 3 | 0.7662277 | 20.85012 | 168167.550 | 89.38 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.0795260 | 2.16401 | 17453.945 | 97.57 |
| ^3B2g | 2 | 0.6490766 | 17.66227 | 142455.838 | 95.56 |
| ^3B2g | 3 | 0.7552883 | 20.55244 | 165766.614 | 95.27 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.1016823 | 2.76692 | 22316.677 | 89.54 |
| ^1B3g | 2 | 0.6593765 | 17.94255 | 144716.413 | 89.03 |
| ^1B3g | 3 | 0.7662277 | 20.85012 | 168167.550 | 89.38 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.0795260 | 2.16401 | 17453.945 | 97.57 |
| ^3B3g | 2 | 0.6490766 | 17.66227 | 142455.838 | 95.56 |
| ^3B3g | 3 | 0.7552883 | 20.55244 | 165766.614 | 95.27 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.7590378 | 20.65447 | 166589.538 | 89.77 |
| ^1Au | 2 | 0.7601720 | 20.68533 | 166838.466 | 89.90 |
| ^1Au | 3 | 0.9158735 | 24.92218 | 201010.987 | 90.23 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.7492766 | 20.38885 | 164447.202 | 95.82 |
| ^3Au | 2 | 0.7603307 | 20.68965 | 166873.301 | 95.41 |
| ^3Au | 3 | 0.9044883 | 24.61238 | 198512.236 | 95.49 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -198.5197098149
2 ^1Ag -198.5124632511
3 ^1Ag -198.4868242467
1 ^3Ag -198.5487204202
2 ^3Ag -198.5295280927
3 ^3Ag -198.4992591724
1 ^1B3u -199.2461958751
2 ^1B3u -198.6201706408
3 ^1B3u -198.5688197090
1 ^3B3u -199.2763067640
2 ^3B3u -198.6305863369
3 ^3B3u -198.5879877917
1 ^1B2u -199.2461958751
2 ^1B2u -198.6201706408
3 ^1B2u -198.5688197090
1 ^3B2u -199.2763067640
2 ^3B2u -198.6305863369
3 ^3B2u -198.5879877917
1 ^1B1g -198.5197085323
2 ^1B1g -198.5189570741
3 ^1B1g -198.4241179545
1 ^3B1g -198.5295280478
2 ^3B1g -198.5190863436
3 ^3B1g -198.4377352731
1 ^1B1u -198.8720988736
2 ^1B1u -198.5509708950
3 ^1B1u -198.5133253912
1 ^3B1u -199.2560800177
2 ^3B1u -198.5777734557
3 ^3B1u -198.5607341714
1 ^1B2g -199.2083259220
2 ^1B2g -198.6506316832
3 ^1B2g -198.5437804406
1 ^3B2g -199.2304821575
2 ^3B2g -198.6609316188
3 ^3B2g -198.5547199099
1 ^1B3g -199.2083259220
2 ^1B3g -198.6506316832
3 ^1B3g -198.5437804406
1 ^3B3g -199.2304821575
2 ^3B3g -198.6609316188
3 ^3B3g -198.5547199099
1 ^1Au -198.5509703903
2 ^1Au -198.5498361936
3 ^1Au -198.3941347301
1 ^3Au -198.5607315913
2 ^3Au -198.5496774712
3 ^3Au -198.4055198751
Total SCF energy: -198.6622461580
Total RSTAR energy: -199.3100081834
Total CCSD energy: -199.2879696706
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.2308529 | 6.28183 | 50666.362 | 0.09 |
| ^1Ag | 2 | 0.2324916 | 6.32642 | 51026.007 | 0.11 |
| ^1Ag | 3 | 0.5731652 | 15.59662 | 125795.215 | 12.17 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.7862197 | 21.39413 | 172555.267 | 97.51 |
| ^3Ag | 2 | 0.7989582 | 21.74076 | 175351.061 | 97.36 |
| ^3Ag | 3 | 0.8235043 | 22.40869 | 180738.307 | 97.74 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.0497595 | 1.35402 | 10920.948 | 83.41 |
| ^1B3u | 2 | 0.5818387 | 15.83264 | 127698.839 | 16.21 |
| ^1B3u | 3 | 0.7536236 | 20.50714 | 165401.259 | 92.61 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.0260199 | 0.70804 | 5710.701 | 96.49 |
| ^3B3u | 2 | 0.5080419 | 13.82452 | 111502.299 | 32.70 |
| ^3B3u | 3 | 0.7209445 | 19.61790 | 158229.018 | 97.58 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.0497595 | 1.35402 | 10920.948 | 83.41 |
| ^1B2u | 2 | 0.5818387 | 15.83264 | 127698.839 | 16.21 |
| ^1B2u | 3 | 0.7536236 | 20.50714 | 165401.259 | 92.61 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.0260199 | 0.70804 | 5710.701 | 96.49 |
| ^3B2u | 2 | 0.5080419 | 13.82452 | 111502.299 | 32.70 |
| ^3B2u | 3 | 0.7209445 | 19.61790 | 158229.018 | 97.58 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.2308520 | 6.28180 | 50666.160 | 0.05 |
| ^1B1g | 2 | 0.7185746 | 19.55341 | 157708.889 | 0.67 |
| ^1B1g | 3 | 0.8454443 | 23.00571 | 185553.585 | 92.32 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.2287950 | 6.22583 | 50214.706 | 0.18 |
| ^3B1g | 2 | 0.6357154 | 17.29870 | 139523.412 | 1.25 |
| ^3B1g | 3 | 0.8235046 | 22.40870 | 180738.368 | 97.74 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.4363241 | 11.87298 | 95762.081 | 92.13 |
| ^1B1u | 2 | 0.7134646 | 19.41436 | 156587.382 | 0.93 |
| ^1B1u | 3 | 0.7553959 | 20.55537 | 165790.246 | 6.95 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.0293003 | 0.79730 | 6430.674 | 99.53 |
| ^3B1u | 2 | 0.2354278 | 6.40632 | 51670.422 | 0.20 |
| ^3B1u | 3 | 0.2362218 | 6.42792 | 51844.697 | 0.26 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.0764814 | 2.08116 | 16785.723 | 78.37 |
| ^1B2g | 2 | 0.5536234 | 15.06486 | 121506.297 | 21.50 |
| ^1B2g | 3 | 0.7167029 | 19.50248 | 157298.107 | 92.71 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.0653167 | 1.77736 | 14335.350 | 95.26 |
| ^3B2g | 2 | 0.4732979 | 12.87909 | 103876.879 | 42.08 |
| ^3B2g | 3 | 0.6962862 | 18.94691 | 152817.149 | 97.72 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.0764814 | 2.08116 | 16785.723 | 78.37 |
| ^1B3g | 2 | 0.5536234 | 15.06486 | 121506.297 | 21.50 |
| ^1B3g | 3 | 0.7167029 | 19.50248 | 157298.107 | 92.71 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.0653167 | 1.77736 | 14335.350 | 95.26 |
| ^3B3g | 2 | 0.4732979 | 12.87909 | 103876.879 | 42.08 |
| ^3B3g | 3 | 0.6962862 | 18.94691 | 152817.149 | 97.72 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.2341675 | 6.37202 | 51393.834 | 0.05 |
| ^1Au | 2 | 0.7134645 | 19.41436 | 156587.361 | 0.93 |
| ^1Au | 3 | 0.8109616 | 22.06739 | 177985.502 | 92.72 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.2354278 | 6.40632 | 51670.438 | 0.20 |
| ^3Au | 2 | 0.6293433 | 17.12530 | 138124.890 | 1.36 |
| ^3Au | 3 | 0.7934109 | 21.58981 | 174133.567 | 97.95 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -199.0571167381
2 ^1Ag -199.0554780734
3 ^1Ag -198.7148044933
1 ^3Ag -198.5017500185
2 ^3Ag -198.4890114421
3 ^3Ag -198.4644653421
1 ^1B3u -199.2382101696
2 ^1B3u -198.7061309451
3 ^1B3u -198.5343460756
1 ^3B3u -199.2619498016
2 ^3B3u -198.7799278110
3 ^3B3u -198.5670252127
1 ^1B2u -199.2382101696
2 ^1B2u -198.7061309451
3 ^1B2u -198.5343460756
1 ^3B2u -199.2619498016
2 ^3B2u -198.7799278110
3 ^3B2u -198.5670252127
1 ^1B1g -199.0571176582
2 ^1B1g -198.5693950951
3 ^1B1g -198.4425253219
1 ^3B1g -199.0591746345
2 ^3B1g -198.6522542219
3 ^3B1g -198.4644650639
1 ^1B1u -198.8516455222
2 ^1B1u -198.5745050557
3 ^1B1u -198.5325737229
1 ^3B1u -199.2586693638
2 ^3B1u -199.0525419033
3 ^3B1u -199.0517478476
1 ^1B2g -199.2114882865
2 ^1B2g -198.7343462388
3 ^1B2g -198.5712667543
1 ^3B2g -199.2226530105
2 ^3B2g -198.8146717808
3 ^3B2g -198.5916834994
1 ^1B3g -199.2114882865
2 ^1B3g -198.7343462388
3 ^1B3g -198.5712667543
1 ^3B3g -199.2226530105
2 ^3B3g -198.8146717808
3 ^3B3g -198.5916834994
1 ^1Au -199.0538021322
2 ^1Au -198.5745051500
3 ^1Au -198.4770080469
1 ^3Au -199.0525418292
2 ^3Au -198.6586263614
3 ^3Au -198.4945587519
Total SCF energy: -198.6622461580
Total RSTAR energy: -199.2879696706
Total CC3 energy: -199.3263594647
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.1036889 | 2.82152 | 22757.083 | 0.05 |
| ^1Ag | 2 | 0.1061952 | 2.88972 | 23307.143 | 0.06 |
| ^1Ag | 3 | 0.4610196 | 12.54498 | 101182.103 | 6.59 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.7752605 | 21.09591 | 170150.016 | 47.61 |
| ^3Ag | 2 | 0.7841207 | 21.33701 | 172094.599 | 90.53 |
| ^3Ag | 3 | 0.7963686 | 21.67029 | 174782.703 | 93.71 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.0417681 | 1.13657 | 9167.043 | 74.55 |
| ^1B3u | 2 | 0.4630942 | 12.60144 | 101637.435 | 22.53 |
| ^1B3u | 3 | 0.7472722 | 20.33431 | 164007.288 | 82.91 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.0255015 | 0.69393 | 5596.937 | 94.20 |
| ^3B3u | 2 | 0.3830689 | 10.42384 | 84073.905 | 42.43 |
| ^3B3u | 3 | 0.7123059 | 19.38283 | 156333.065 | 94.21 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.0417681 | 1.13657 | 9167.043 | 74.55 |
| ^1B2u | 2 | 0.4630942 | 12.60144 | 101637.435 | 22.53 |
| ^1B2u | 3 | 0.7472722 | 20.33431 | 164007.288 | 82.91 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.0255015 | 0.69393 | 5596.937 | 94.20 |
| ^3B2u | 2 | 0.3830689 | 10.42384 | 84073.905 | 42.43 |
| ^3B2u | 3 | 0.7123059 | 19.38283 | 156333.065 | 94.21 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.1036875 | 2.82148 | 22756.776 | 0.03 |
| ^1B1g | 2 | 0.4841408 | 13.17414 | 106256.628 | 0.06 |
| ^1B1g | 3 | 0.7906702 | 21.51523 | 173532.039 | 0.19 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.1004054 | 2.73217 | 22036.447 | 0.10 |
| ^3B1g | 2 | 0.4026667 | 10.95712 | 88375.117 | 0.19 |
| ^3B1g | 3 | 0.7772560 | 21.15021 | 170587.966 | 0.03 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.4083855 | 11.11273 | 89630.252 | 85.35 |
| ^1B1u | 2 | 0.4779289 | 13.00511 | 104893.267 | 0.07 |
| ^1B1u | 3 | 0.5557957 | 15.12397 | 121983.059 | 11.10 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.0522562 | 1.42196 | 11468.907 | 99.46 |
| ^3B1u | 2 | 0.1092406 | 2.97259 | 23975.538 | 0.12 |
| ^3B1u | 3 | 0.1101848 | 2.99828 | 24182.758 | 0.62 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.0584281 | 1.58991 | 12823.491 | 65.73 |
| ^1B2g | 2 | 0.4429746 | 12.05395 | 97221.686 | 31.21 |
| ^1B2g | 3 | 0.7134572 | 19.41416 | 156585.762 | 87.79 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.0557293 | 1.51647 | 12231.167 | 90.90 |
| ^3B2g | 2 | 0.3552299 | 9.66630 | 77963.949 | 56.76 |
| ^3B2g | 3 | 0.6922052 | 18.83586 | 151921.476 | 95.91 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.0584281 | 1.58991 | 12823.491 | 65.73 |
| ^1B3g | 2 | 0.4429746 | 12.05395 | 97221.686 | 31.21 |
| ^1B3g | 3 | 0.7134572 | 19.41416 | 156585.762 | 87.79 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.0557293 | 1.51647 | 12231.167 | 90.90 |
| ^3B3g | 2 | 0.3552299 | 9.66630 | 77963.949 | 56.76 |
| ^3B3g | 3 | 0.6922052 | 18.83586 | 151921.476 | 95.91 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.1080575 | 2.94040 | 23715.888 | 0.03 |
| ^1Au | 2 | 0.4779255 | 13.00501 | 104892.524 | 0.07 |
| ^1Au | 3 | 0.7854276 | 21.37257 | 172381.432 | 0.75 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.1092402 | 2.97258 | 23975.456 | 0.12 |
| ^3Au | 2 | 0.3941632 | 10.72573 | 86508.819 | 0.18 |
| ^3Au | 3 | 0.7673044 | 20.87941 | 168403.842 | 2.96 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -199.2226705654
2 ^1Ag -199.2201643074
3 ^1Ag -198.8653398757
1 ^3Ag -198.5510989434
2 ^3Ag -198.5422387676
3 ^3Ag -198.5299908651
1 ^1B3u -199.2845913412
2 ^1B3u -198.8632652316
3 ^1B3u -198.5790872696
1 ^3B3u -199.3008579423
2 ^3B3u -198.9432905619
3 ^3B3u -198.6140536012
1 ^1B2u -199.2845913412
2 ^1B2u -198.8632652316
3 ^1B2u -198.5790872696
1 ^3B2u -199.3008579423
2 ^3B2u -198.9432905619
3 ^3B2u -198.6140536012
1 ^1B1g -199.2226719617
2 ^1B1g -198.8422186407
3 ^1B1g -198.5356893111
1 ^3B1g -199.2259540237
2 ^3B1g -198.9236928018
3 ^3B1g -198.5491034965
1 ^1B1u -198.9179739837
2 ^1B1u -198.8484305682
3 ^1B1u -198.7705637457
1 ^3B1u -199.2741032774
2 ^3B1u -199.2171188742
3 ^3B1u -199.2161747123
1 ^1B2g -199.2679313394
2 ^1B2g -198.8833848653
3 ^1B2g -198.6129022287
1 ^3B2g -199.2706301662
2 ^3B2g -198.9711295743
3 ^3B2g -198.6341542810
1 ^1B3g -199.2679313394
2 ^1B3g -198.8833848653
3 ^1B3g -198.6129022287
1 ^3B3g -199.2706301662
2 ^3B3g -198.9711295743
3 ^3B3g -198.6341542810
1 ^1Au -199.2183019270
2 ^1Au -198.8484339566
3 ^1Au -198.5409318602
1 ^3Au -199.2171192505
2 ^3Au -198.9321962785
3 ^3Au -198.5590550953
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 116925.210 29351.574
Date and time (Linux) : Thu Jan 23 04:26:59 2020
Host name : nazare049.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 32 hours 28 minutes 48 seconds
Total wall time used in DALTON: 8 hours 9 minutes 13 seconds
Date and time (Linux) : Thu Jan 23 04:26:59 2020
Host name : nazare049.cluster
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