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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 19:59:33 2020
Host name : nazare034.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/F2/QZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVQZ
N2/Scan
Dalton Run w/o symmetry
AtomTypes=1 Charge=0 Cartesian
Charge=9.0 Atoms=2
F 0.0000000 0.0000000000 0.000
F 0.00000000 0.0000000000 1.000
*******************************************************************
*********** 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 0.50000000 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 0.5000000000
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.5000000000
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: 0.529177 0.000000
Max interatomic separation is 0.5292 Angstrom ( 1.0000 Bohr)
between atoms 2 and 1, "F _2" and "F _1".
Min YX interatomic separation is 0.5292 Angstrom ( 1.0000 Bohr)
@ WARNING: Number of short HX and YX bond lengths: 0 1
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
@ WARNING: but "Angstrom" was not specified in .mol file
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F _2 F _1 0.529177
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 2.660047 0.000000 1.000000 0.000000
IC 2.660047 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 189988.73 MHz ( 6.337342 cm-1)
@ Nuclear repulsion energy : 81.000000000000 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 2.83 seconds
Total CPU time used in HERMIT: 3.00 seconds
Total wall time used in HERMIT: 1.19 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
-26.837574 -2.327337 -0.439606
Huckel EHT eigenvalues for symmetry : 2
-1.061929
Huckel EHT eigenvalues for symmetry : 3
-1.061929
Huckel EHT eigenvalues for symmetry : 5
-26.486890 -1.188662 -0.090331
Huckel EHT eigenvalues for symmetry : 6
-0.398071
Huckel EHT eigenvalues for symmetry : 7
-0.398071
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Jan 22 19:59:34 2020
Host name : nazare034.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
-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 0.19 seconds
WALL time used in FORMSUP is 0.19 seconds
@ 1 -189.493984745 1.12D+01 -1.89D+02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.886136
@ MULPOP F _1 0.00; F _2 0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -191.923944480 3.07D+00 -2.43D+00 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.868847
@ MULPOP F _1 -0.00; F _2 -0.00;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -192.199456137 1.43D+00 -2.76D-01 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.903363
@ MULPOP F _1 -0.00; F _2 -0.00;
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 4 -192.250222850 1.79D-01 -5.08D-02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.891797
@ MULPOP F _1 -0.00; F _2 -0.00;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -192.252882039 4.96D-02 -2.66D-03 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.892726
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 6 -192.253009197 4.86D-03 -1.27D-04 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.892418
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 7 -192.253010524 1.05D-03 -1.33D-06 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.892445
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 8 -192.253010554 4.80D-05 -2.99D-08 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.892437
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 9 -192.253010554 3.92D-06 -7.27D-11 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.892437
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 10 -192.253010554 3.51D-07 -5.68D-13 3 1 1 0 2 1 1 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -192.253010554479 3.51D-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 -26.94623396 -3.34900124 -1.42356683 0.42129437 0.57361615
1.20649880 1.62074372 1.90558279 2.70021016 4.04905833
4.12377653 4.92686462 5.20754388 5.83403717 8.23281674
10.75030282 10.76534105 12.77602227 12.80753670 14.56194466
15.18771860 15.84378267 15.90375582
2 B3u -1.99755668 0.39107720 1.68700817 1.92521659 3.88167723
4.45182248 4.69092783 6.68249766 11.61453408 11.97370052
13.58074621 14.28926012 14.44430628 21.10873060 31.16911715
35.68746029
3 B2u -1.99755668 0.39107720 1.68700817 1.92521659 3.88167723
4.45182248 4.69092783 6.68249766 11.61453408 11.97370052
13.58074621 14.28926012 14.44430628 21.10873060 31.16911715
35.68746029
4 B1g 1.20649880 4.12377653 5.20754388 10.76534105 12.80753670
14.56194466 15.84378267 30.40637875
5 B1u -26.76395863 -1.28406520 0.37093206 1.02258044 1.55362452
1.89599479 2.33755198 3.34977288 4.22141613 4.64437197
5.70333269 6.26936470 7.10294507 7.38438543 10.50905141
12.43523462 12.66850677 12.80717382 13.27033214 15.50386063
17.75085954 21.74828443
6 B2g -0.11230941 0.76955450 2.17141262 2.88045065 5.01688885
5.10081541 5.94376753 9.42510057 13.69108493 13.74557449
15.16963703 17.29799376 17.86893514 26.78513987 32.65567256
42.09423565
7 B3g -0.11230941 0.76955450 2.17141262 2.88045065 5.01688885
5.10081541 5.94376753 9.42510057 13.69108493 13.74557449
15.16963703 17.29799376 17.86893514 26.78513987 32.65567256
42.09423565
8 Au 1.89599479 4.64437197 7.38438543 12.66850677 12.80717382
15.50386063 23.19867966 31.38910243
E(LUMO) : 0.37093206 au (symmetry 5)
- E(HOMO) : -0.11230941 au (symmetry 7)
------------------------------------------
gap : 0.48324147 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.496 0.268
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -192.253010554479
@ Nuclear repulsion: 81.000000000000
@ Electronic energy: -273.253010554479
@ Final gradient norm: 0.000000351271
Date and time (Linux) : Wed Jan 22 19:59:35 2020
Host name : nazare034.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 0.7061 -0.0204 -0.0007 0.0751 0.0263 0.0000 -0.0652
2 F :s 0.0236 0.8610 0.1956 0.0822 -0.0196 0.0000 -0.5009
3 F :s 0.0039 -0.0467 0.0306 -0.6512 -0.8241 -0.0000 2.0915
4 F :s -0.0050 -0.2888 0.1715 0.2601 -0.3592 -0.0000 0.7632
5 F :s -0.0064 -0.2149 0.1124 2.6162 0.9815 -0.0000 -1.6034
6 F :pz -0.0492 -0.7252 0.8554 -0.2340 0.1084 0.0000 0.2465
7 F :pz 0.0165 0.0486 -0.0431 0.1569 -0.0838 -0.0000 0.1545
8 F :pz 0.0247 0.3122 -0.1823 -0.5742 -0.3831 -0.0000 1.1653
9 F :pz 0.0119 0.1695 -0.1597 0.6165 -2.4388 -0.0000 2.3063
10 F :dxx -0.0020 -0.0045 0.0072 -0.0285 -0.0145 0.0121 0.0437
11 F :dyy -0.0020 -0.0045 0.0072 -0.0285 -0.0145 -0.0121 0.0437
12 F :dzz 0.0045 0.0163 -0.0167 -0.0226 -0.0002 0.0000 -0.0339
13 F :dxx -0.0000 -0.0095 0.0093 -0.0502 -0.0367 0.0133 0.1145
14 F :dyy -0.0000 -0.0095 0.0093 -0.0502 -0.0367 -0.0133 0.1145
15 F :dzz -0.0169 0.0043 0.0063 -0.0701 -0.0898 -0.0000 0.1590
16 F :dxx -0.0004 -0.0035 0.0049 -0.4451 -0.3723 0.2702 0.8998
17 F :dyy -0.0004 -0.0035 0.0049 -0.4451 -0.3723 -0.2702 0.8998
18 F :dzz -0.0008 0.0011 -0.0219 -0.6298 0.1891 0.0000 -1.0547
22 F :fxxz -0.0003 -0.0070 -0.0004 0.0822 -0.0142 -0.0050 0.0027
23 F :fyyz -0.0003 -0.0070 -0.0004 0.0822 -0.0142 0.0050 0.0027
24 F :fzzz 0.0002 -0.0105 0.0039 0.1026 -0.0920 -0.0000 0.2437
25 F :g500 -0.0002 0.0002 0.0002 -0.0087 -0.0085 -0.0035 0.0205
26 F :g500 -0.0004 0.0003 0.0004 -0.0175 -0.0170 0.0000 0.0409
27 F :g500 0.0013 0.0014 -0.0018 -0.0162 -0.0028 0.0004 0.0037
28 F :g500 -0.0002 0.0002 0.0002 -0.0087 -0.0085 0.0035 0.0205
29 F :g500 0.0013 0.0014 -0.0018 -0.0162 -0.0028 -0.0004 0.0037
30 F :g500 0.0014 0.0020 -0.0030 -0.0089 0.0074 0.0000 -0.0239
Orbital 8 9 10 11 12 13
1 F :s -0.1989 -0.0263 -0.0916 -0.0000 0.3421 -0.0000
2 F :s -1.1340 -0.0493 -0.0309 -0.0000 0.7331 -0.0000
3 F :s 1.5299 1.6848 4.6146 0.0000 -3.8528 -0.0000
4 F :s -3.6832 10.0846 -7.4297 -0.0000 7.9159 0.0000
5 F :s -2.8692 -0.7696 -1.4716 -0.0000 2.4023 0.0000
6 F :pz -0.4354 -0.1882 -0.4776 -0.0000 -0.3886 0.0000
7 F :pz -0.0236 -4.6457 3.0474 0.0000 0.4224 0.0000
8 F :pz -0.6098 24.5940 -9.9761 -0.0000 -1.7137 -0.0000
9 F :pz -0.4329 1.2247 1.4893 0.0000 0.3629 -0.0000
10 F :dxx 0.0621 0.0007 0.0700 0.0423 -0.1465 0.0467
11 F :dyy 0.0621 0.0007 0.0700 -0.0423 -0.1465 -0.0467
12 F :dzz 0.0672 0.0548 -0.0341 -0.0000 -0.1271 0.0000
13 F :dxx 0.1277 -0.0237 0.2798 0.0855 -0.3368 0.0413
14 F :dyy 0.1277 -0.0237 0.2798 -0.0855 -0.3368 -0.0413
15 F :dzz 0.2238 -0.6899 0.9341 0.0000 -0.5178 0.0000
16 F :dxx 0.9015 0.8007 0.8836 -0.2068 -1.1331 -0.0894
17 F :dyy 0.9015 0.8007 0.8836 0.2068 -1.1331 0.0894
18 F :dzz 1.9729 -5.2742 0.9772 -0.0000 -1.6348 0.0000
19 F :fxxz -0.0081 -0.0365 0.0403 0.0035 0.0360 -0.0357
20 F :fyyz -0.0081 -0.0365 0.0403 -0.0035 0.0360 0.0357
21 F :fzzz -0.0198 0.0357 -0.0172 -0.0000 0.0506 -0.0000
22 F :fxxz -0.0638 -1.8266 1.1034 -0.1454 0.3486 0.3899
23 F :fyyz -0.0638 -1.8266 1.1034 0.1454 0.3486 -0.3899
24 F :fzzz -0.1732 -1.2915 1.3857 0.0000 0.5551 0.0000
25 F :g500 0.0222 0.0001 0.0491 0.0243 -0.0501 0.0338
26 F :g500 0.0443 0.0001 0.0983 0.0000 -0.1002 -0.0000
27 F :g500 0.0412 0.0345 -0.0091 0.0199 -0.0916 0.0158
28 F :g500 0.0222 0.0001 0.0491 -0.0243 -0.0501 -0.0338
29 F :g500 0.0412 0.0345 -0.0091 -0.0199 -0.0916 -0.0158
30 F :g500 0.0288 -0.0156 -0.0415 -0.0000 -0.0570 -0.0000
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :px 0.8485 -0.2101 -0.5591 -0.2626 -0.0000 -0.0697 -0.5161
2 F :px -0.0143 0.2902 -1.0433 -0.8677 -0.0000 0.0034 1.6972
3 F :px -0.2343 -1.4548 5.3570 1.9117 0.0000 -4.1184 -5.0423
4 F :px -0.1824 0.8603 -0.6635 -0.0493 -0.0000 0.4345 0.4619
5 F :dxz -0.0285 0.0126 0.0273 -0.0261 0.0000 0.0558 0.0291
6 F :dxz -0.0225 0.0053 0.0345 0.1850 -0.0000 0.5494 -0.4875
7 F :dxz -0.0094 -0.0048 0.3827 -1.4146 0.0000 -1.2108 1.1210
8 F :fxxx -0.0012 0.0105 -0.0255 -0.0108 0.0109 0.0441 0.0543
9 F :fxyy -0.0012 0.0105 -0.0255 -0.0108 -0.0326 0.0441 0.0543
10 F :fxzz 0.0079 0.0066 -0.0304 -0.0117 -0.0000 0.0384 0.0461
11 F :fxxx 0.0058 0.1586 -0.5350 -0.3260 -0.1204 0.4080 0.9441
12 F :fxyy 0.0058 0.1586 -0.5350 -0.3260 0.3612 0.4080 0.9441
13 F :fxzz 0.0110 0.1609 -0.6170 0.0003 -0.0000 1.2145 0.0891
14 F :g500 -0.0014 0.0021 -0.0034 -0.0006 -0.0013 0.0176 0.0022
15 F :g500 -0.0014 0.0021 -0.0034 -0.0006 0.0040 0.0176 0.0022
16 F :g500 -0.0035 0.0029 0.0054 -0.0480 -0.0000 -0.0835 0.0990
Orbital 8 9 10 11
1 F :px 0.2179 -0.0000 -2.2236 0.2059
2 F :px 1.7871 0.0000 2.4543 -1.4593
3 F :px 0.1215 0.0000 3.9798 0.2581
4 F :px -0.1233 -0.0000 0.3067 -0.0482
5 F :dxz 0.2392 0.0000 0.1719 -0.2775
6 F :dxz -0.7498 -0.0000 -0.4241 3.7346
7 F :dxz 1.1827 0.0000 0.8013 -0.7504
8 F :fxxx -0.0165 0.0364 -0.0537 0.0272
9 F :fxyy -0.0165 -0.1093 -0.0537 0.0272
10 F :fxzz -0.0336 -0.0000 -0.1400 -0.1441
11 F :fxxx 0.2216 -0.0372 -0.3387 -0.2151
12 F :fxyy 0.2216 0.1117 -0.3387 -0.2151
13 F :fxzz -1.3331 -0.0000 -1.2266 0.8478
14 F :g500 0.1203 -0.1145 -0.0986 -0.4006
15 F :g500 0.1203 0.3436 -0.0986 -0.4006
16 F :g500 0.2581 0.0000 0.3825 -0.7086
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :py 0.8485 -0.2101 -0.5591 -0.2626 -0.0000 -0.0697 -0.5161
2 F :py -0.0143 0.2902 -1.0433 -0.8677 0.0000 0.0034 1.6972
3 F :py -0.2343 -1.4548 5.3570 1.9117 0.0000 -4.1184 -5.0423
4 F :py -0.1824 0.8603 -0.6635 -0.0493 0.0000 0.4345 0.4619
5 F :dyz -0.0285 0.0126 0.0273 -0.0261 0.0000 0.0558 0.0291
6 F :dyz -0.0225 0.0053 0.0345 0.1850 -0.0000 0.5494 -0.4875
7 F :dyz -0.0094 -0.0048 0.3827 -1.4146 0.0000 -1.2108 1.1210
8 F :fxxy -0.0012 0.0105 -0.0255 -0.0108 -0.0326 0.0441 0.0543
9 F :fyyy -0.0012 0.0105 -0.0255 -0.0108 0.0109 0.0441 0.0543
10 F :fyzz 0.0079 0.0066 -0.0304 -0.0117 -0.0000 0.0384 0.0461
11 F :fxxy 0.0058 0.1586 -0.5350 -0.3260 0.3612 0.4080 0.9441
12 F :fyyy 0.0058 0.1586 -0.5350 -0.3260 -0.1204 0.4080 0.9441
13 F :fyzz 0.0110 0.1609 -0.6170 0.0003 -0.0000 1.2145 0.0891
14 F :g500 -0.0014 0.0021 -0.0034 -0.0006 0.0040 0.0176 0.0022
15 F :g500 -0.0014 0.0021 -0.0034 -0.0006 -0.0013 0.0176 0.0022
16 F :g500 -0.0035 0.0029 0.0054 -0.0480 0.0000 -0.0835 0.0990
Orbital 8 9 10 11
1 F :py 0.2179 -0.0000 -2.2236 0.2059
2 F :py 1.7871 0.0000 2.4543 -1.4593
3 F :py 0.1215 0.0000 3.9798 0.2581
4 F :py -0.1233 0.0000 0.3067 -0.0482
5 F :dyz 0.2392 0.0000 0.1719 -0.2775
6 F :dyz -0.7498 -0.0000 -0.4241 3.7346
7 F :dyz 1.1827 0.0000 0.8013 -0.7504
8 F :fxxy -0.0165 -0.1093 -0.0537 0.0272
9 F :fyyy -0.0165 0.0364 -0.0537 0.0272
10 F :fyzz -0.0336 -0.0000 -0.1400 -0.1441
11 F :fxxy 0.2216 0.1117 -0.3387 -0.2151
12 F :fyyy 0.2216 -0.0372 -0.3387 -0.2151
13 F :fyzz -1.3331 -0.0000 -1.2266 0.8478
14 F :g500 0.1203 0.3436 -0.0986 -0.4006
15 F :g500 0.1203 -0.1145 -0.0986 -0.4006
16 F :g500 0.2581 0.0000 0.3825 -0.7086
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :dxy 0.0242 0.0846 0.0934 0.0000 0.0124 -0.0001 -0.2877
2 F :dxy 0.0266 0.1711 0.0825 0.0000 1.5328 0.6456 4.3828
3 F :dxy 0.5404 -0.4136 -0.1789 0.0000 0.1553 0.0793 -0.0785
4 F :fxyz -0.0066 0.0071 -0.0713 -0.0000 -0.3786 0.6535 0.0325
5 F :fxyz -0.0100 -0.2909 0.7798 0.0000 0.0945 -0.5738 0.1943
6 F :g500 -0.0071 0.0486 0.0675 -0.1787 -0.2580 -0.1934 -0.4048
7 F :g500 -0.0071 0.0486 0.0675 0.1787 -0.2580 -0.1934 -0.4048
8 F :g500 0.0008 0.0398 0.0315 -0.0000 -0.0299 0.3038 -1.0031
Orbital 8
1 F :dxy -3.7719
2 F :dxy 15.2994
3 F :dxy -0.4346
6 F :g500 -1.6326
7 F :g500 -1.6326
8 F :g500 -1.6362
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :s 0.7112 -0.0006 -0.0416 -0.0255 -0.0846 0.0000 -0.0485
2 F :s 0.0105 0.6048 -0.3302 0.0970 -0.0738 0.0000 -0.3835
3 F :s -0.0019 -0.0060 0.2311 2.8028 -1.9613 0.0000 3.9641
4 F :s 0.0225 -0.2162 1.0055 77.5128 -77.8038 0.0000 116.7697
5 F :s -0.0035 0.2843 -23.2972 -63.2460 4.1562 -0.0000 -65.5854
6 F :pz -0.0369 0.4279 -0.1302 0.1847 0.0801 -0.0000 -0.3736
7 F :pz 0.0261 -0.0099 1.1499 5.4327 -1.6450 0.0000 10.9787
8 F :pz -0.0022 0.0622 -1.5684 -51.0266 47.2028 -0.0000 -86.2512
9 F :pz 0.0089 -0.0935 4.9654 9.0089 0.8794 0.0000 8.1164
10 F :dxx -0.0013 0.0030 0.0117 -0.0086 0.0534 0.0104 -0.0177
11 F :dyy -0.0013 0.0030 0.0117 -0.0086 0.0534 -0.0104 -0.0177
12 F :dzz 0.0011 -0.0017 0.0252 0.0725 -0.0015 0.0000 0.1233
13 F :dxx -0.0012 0.0044 0.1309 0.4426 0.0080 0.1231 0.8959
14 F :dyy -0.0012 0.0044 0.1309 0.4426 0.0080 -0.1231 0.8959
15 F :dzz -0.0067 0.0018 -0.3616 -0.3229 -0.8488 -0.0000 -1.2022
16 F :dxx 0.0009 -0.0013 1.1089 6.6949 -3.1301 1.0120 10.9159
17 F :dyy 0.0009 -0.0013 1.1089 6.6949 -3.1301 -1.0120 10.9159
18 F :dzz 0.0023 -0.0382 0.9027 11.3055 -8.8435 0.0000 17.3015
19 F :fxxz -0.0004 0.0002 -0.0156 -0.0346 -0.0159 -0.0148 -0.0799
20 F :fyyz -0.0004 0.0002 -0.0156 -0.0346 -0.0159 0.0148 -0.0799
21 F :fzzz -0.0008 0.0001 0.0205 0.0783 -0.0117 0.0000 0.1642
22 F :fxxz 0.0014 -0.0028 0.2386 2.5436 -1.7578 -0.2789 4.6221
23 F :fyyz 0.0014 -0.0028 0.2386 2.5436 -1.7578 0.2789 4.6221
24 F :fzzz 0.0011 -0.0003 0.2699 2.3543 -1.4563 0.0000 4.4169
25 F :g500 -0.0001 0.0005 0.0005 -0.0260 0.0290 -0.0016 -0.0516
26 F :g500 -0.0002 0.0010 0.0011 -0.0520 0.0579 -0.0000 -0.1032
27 F :g500 0.0001 -0.0004 0.0423 0.1452 -0.0103 0.0343 0.2930
28 F :g500 -0.0001 0.0005 0.0005 -0.0260 0.0290 0.0016 -0.0516
29 F :g500 0.0001 -0.0004 0.0423 0.1452 -0.0103 -0.0343 0.2930
30 F :g500 0.0004 -0.0009 0.0342 0.1354 -0.0277 0.0000 0.2666
Orbital 8 9 10 11 12
1 F :s 0.2107 -0.0153 0.0000 0.1725 0.2733
2 F :s 1.2535 -0.1714 0.0000 0.6621 0.3642
3 F :s 0.8486 -4.2494 0.0000 -17.3309 -4.0396
4 F :s 99.5690-160.6797 0.0000 50.3075 53.5033
5 F :s 7.8923 53.8618 0.0000 -2.4841 26.3904
6 F :pz -0.0586 -0.7491 0.0000 -0.5125 0.5659
7 F :pz 1.0379 -19.9634 0.0000 12.7506 -7.1187
8 F :pz -59.1085 135.3911 -0.0000 -29.7364 -11.5194
9 F :pz -2.2033 -5.4918 -0.0000 0.3229 -3.8651
10 F :dxx -0.0785 0.0765 0.0001 -0.1010 -0.1634
11 F :dyy -0.0785 0.0765 -0.0001 -0.1010 -0.1634
12 F :dzz -0.0654 -0.2147 -0.0000 0.0233 -0.1359
13 F :dxx -0.1770 -1.4402 -0.2263 0.4783 -1.2100
14 F :dyy -0.1770 -1.4402 0.2263 0.4783 -1.2100
15 F :dzz 1.2163 2.6202 0.0000 -6.5706 2.5122
16 F :dxx 2.2652 -13.9298 -1.0941 1.7122 -3.3981
17 F :dyy 2.2652 -13.9298 1.0941 1.7122 -3.3981
18 F :dzz 8.8697 -23.5247 0.0000 3.1397 -0.5601
19 F :fxxz 0.0303 0.1534 0.0501 -0.2102 0.1048
20 F :fyyz 0.0303 0.1534 -0.0501 -0.2102 0.1048
21 F :fzzz -0.0059 -0.2945 -0.0000 0.2208 -0.1506
22 F :fxxz 1.9096 -7.8627 0.9412 0.2548 -1.1980
23 F :fyyz 1.9096 -7.8627 -0.9412 0.2548 -1.1980
24 F :fzzz 1.5639 -7.7069 0.0000 2.1658 -1.3794
25 F :g500 -0.0435 0.1044 -0.0011 -0.0964 -0.0413
26 F :g500 -0.0870 0.2088 -0.0000 -0.1927 -0.0827
27 F :g500 -0.0411 -0.5019 -0.1042 0.3246 -0.2897
28 F :g500 -0.0435 0.1044 0.0011 -0.0964 -0.0413
29 F :g500 -0.0411 -0.5019 0.1042 0.3246 -0.2897
30 F :g500 -0.0095 -0.4583 -0.0000 0.2537 -0.2161
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :px 0.6754 -0.5224 -0.5620 -0.3603 0.8964 0.0000 -0.3851
2 F :px 0.0639 0.6293 -0.6207 -3.8745 -3.5163 -0.0000 2.0078
3 F :px 0.2702 -0.6246 -10.0707 34.1210 4.2416 0.0000 -28.1200
4 F :px 0.9064 3.4073 -2.6251 0.1481 -2.0431 0.0000 -0.1842
5 F :dxz 0.0103 -0.0103 0.0232 -0.0656 0.0054 0.0000 0.0014
6 F :dxz -0.0114 -0.1905 0.8077 -0.9664 0.9984 -0.0000 1.5629
7 F :dxz -0.0965 -0.9165 5.1723 -7.6870 2.0193 -0.0000 6.2106
8 F :fxxx 0.0006 0.0064 0.0020 -0.0545 -0.0402 0.0111 0.0766
9 F :fxyy 0.0006 0.0064 0.0020 -0.0545 -0.0402 -0.0333 0.0766
10 F :fxzz 0.0005 0.0243 -0.0573 0.0157 -0.1370 0.0000 -0.0209
11 F :fxxx 0.0107 0.1965 0.1081 -2.0648 -1.1151 -0.2420 2.0382
12 F :fxyy 0.0107 0.1965 0.1081 -2.0648 -1.1151 0.7259 2.0382
13 F :fxzz 0.0188 0.3104 -0.4271 -1.2944 -1.8901 -0.0000 0.6328
14 F :g500 0.0010 0.0041 -0.0002 -0.0440 -0.0233 0.0225 -0.0195
15 F :g500 0.0010 0.0041 -0.0002 -0.0440 -0.0233 -0.0674 -0.0195
16 F :g500 0.0005 -0.0077 0.0388 -0.0760 0.0428 0.0000 0.0471
Orbital 8 9 10 11
1 F :px -1.1614 1.1564 0.0000 -3.3643
2 F :px -4.4345 -4.0761 0.0000 -0.6446
3 F :px 1.1537 -12.0403 -0.0000 5.5737
4 F :px -0.9527 -0.6946 -0.0000 0.6879
5 F :dxz 0.2678 -0.4550 -0.0000 -0.0618
6 F :dxz 2.8877 8.5983 0.0000 1.0358
7 F :dxz 2.3396 3.0841 0.0000 -0.4051
8 F :fxxx -0.0400 0.0445 0.0587 0.1023
9 F :fxyy -0.0400 0.0445 -0.1761 0.1023
10 F :fxzz -0.2043 -0.5586 -0.0000 -0.4626
11 F :fxxx -0.8543 0.6986 -0.1818 -0.4911
12 F :fxyy -0.8543 0.6986 0.5455 -0.4911
13 F :fxzz -2.0477 -0.6655 0.0000 -0.5875
14 F :g500 0.1070 -0.8459 0.2135 -0.1022
15 F :g500 0.1070 -0.8459 -0.6406 -0.1022
16 F :g500 0.2086 -0.1164 -0.0000 0.2195
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :py 0.6754 -0.5224 -0.5620 -0.3603 0.8964 0.0000 -0.3851
2 F :py 0.0639 0.6293 -0.6207 -3.8745 -3.5163 -0.0000 2.0078
3 F :py 0.2702 -0.6246 -10.0707 34.1210 4.2416 0.0000 -28.1200
4 F :py 0.9064 3.4073 -2.6251 0.1481 -2.0431 0.0000 -0.1842
5 F :dyz 0.0103 -0.0103 0.0232 -0.0656 0.0054 0.0000 0.0014
6 F :dyz -0.0114 -0.1905 0.8077 -0.9664 0.9984 -0.0000 1.5629
7 F :dyz -0.0965 -0.9165 5.1723 -7.6870 2.0193 -0.0000 6.2106
8 F :fxxy 0.0006 0.0064 0.0020 -0.0545 -0.0402 -0.0333 0.0766
9 F :fyyy 0.0006 0.0064 0.0020 -0.0545 -0.0402 0.0111 0.0766
10 F :fyzz 0.0005 0.0243 -0.0573 0.0157 -0.1370 0.0000 -0.0209
11 F :fxxy 0.0107 0.1965 0.1081 -2.0648 -1.1151 0.7259 2.0382
12 F :fyyy 0.0107 0.1965 0.1081 -2.0648 -1.1151 -0.2420 2.0382
13 F :fyzz 0.0188 0.3104 -0.4271 -1.2944 -1.8901 -0.0000 0.6328
14 F :g500 0.0010 0.0041 -0.0002 -0.0440 -0.0233 -0.0674 -0.0195
15 F :g500 0.0010 0.0041 -0.0002 -0.0440 -0.0233 0.0225 -0.0195
16 F :g500 0.0005 -0.0077 0.0388 -0.0760 0.0428 -0.0000 0.0471
Orbital 8 9 10 11
1 F :py -1.1614 1.1564 0.0000 -3.3643
2 F :py -4.4345 -4.0761 0.0000 -0.6446
3 F :py 1.1537 -12.0403 -0.0000 5.5737
4 F :py -0.9527 -0.6946 0.0000 0.6879
5 F :dyz 0.2678 -0.4550 -0.0000 -0.0618
6 F :dyz 2.8877 8.5983 0.0000 1.0358
7 F :dyz 2.3396 3.0841 0.0000 -0.4051
8 F :fxxy -0.0400 0.0445 -0.1761 0.1023
9 F :fyyy -0.0400 0.0445 0.0587 0.1023
10 F :fyzz -0.2043 -0.5586 -0.0000 -0.4626
11 F :fxxy -0.8543 0.6986 0.5455 -0.4911
12 F :fyyy -0.8543 0.6986 -0.1818 -0.4911
13 F :fyzz -2.0477 -0.6655 0.0000 -0.5875
14 F :g500 0.1070 -0.8459 -0.6406 -0.1022
15 F :g500 0.1070 -0.8459 0.2135 -0.1022
16 F :g500 0.2086 -0.1164 -0.0000 0.2195
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :dxy 0.0208 0.0001 0.3026 -0.0396 -0.0000 -0.3375 -0.0511
2 F :dxy 0.2462 -0.4526 0.5307 3.0924 0.0000 3.6689 -3.2471
3 F :dxy 2.0241 -2.1882 1.2728 1.2215 0.0000 -0.6438 -0.6928
4 F :fxyz -0.0296 0.1002 -0.0818 -0.2768 -0.0000 0.1158 1.9367
5 F :fxyz -0.5579 1.8823 -2.0405 -1.7827 0.0000 1.1379 1.4196
6 F :g500 -0.0032 -0.0022 0.1835 -0.2200 -0.2448 -0.5821 0.1637
7 F :g500 -0.0032 -0.0022 0.1835 -0.2200 0.2448 -0.5821 0.1637
8 F :g500 0.0685 -0.2084 0.3214 0.6892 -0.0000 -0.8456 -0.7863
Orbital 8
1 F :dxy -3.8208
2 F :dxy 15.9416
3 F :dxy -0.3425
4 F :fxyz -0.2484
5 F :fxyz -0.2968
6 F :g500 -1.6620
7 F :g500 -1.6620
8 F :g500 -1.5065
Total CPU time used in SIRIUS : 0.51 seconds
Total wall time used in SIRIUS : 0.28 seconds
Date and time (Linux) : Wed Jan 22 19:59:35 2020
Host name : nazare034.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
NOTE: 1 warnings have been issued.
Check output, result, and error files for "WARNING".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 197
Number of t2 amplitudes : 92228
Total number of amplitudes in ccsd : 92425
Iter. 1: Coupled cluster MP2 energy : -192.8853932733271108
Iter. 1: Coupled cluster CC2 energy : -192.8853726314260086
Iter. 2: Coupled cluster CC2 energy : -192.8871829852714370
Iter. 3: Coupled cluster CC2 energy : -192.8873483698440907
Iter. 4: Coupled cluster CC2 energy : -192.8873124714490075
Iter. 5: Coupled cluster CC2 energy : -192.8873109752640573
Iter. 6: Coupled cluster CC2 energy : -192.8873117363897904
Iter. 7: Coupled cluster CC2 energy : -192.8873119089146826
Iter. 8: Coupled cluster CC2 energy : -192.8873118914607403
Iter. 9: Coupled cluster CC2 energy : -192.8873118930070234
CC2 energy converged to within 0.10D-07 is -192.887311893007
Final 2-norm of the CC vector function: 2.45420724D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -192.2530105545
Total MP2 energy: -192.8853932733
Total CC2 energy: -192.8873118930
+--------------------------------------------+
! 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: 92425
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.183
Start vector guessed from diagonal
... selected element no.168
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 0.5255935546 14.3021281515
2 0.6693452210 18.2138099788
3 0.9669992209 26.3133873306
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -192.361718338445115
@@ 1 2 -192.217966671967673
@@ 1 3 -191.920312672108309
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.3021 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9160 %
Double Excitation Contribution : 2.0840 %
||T1||/||T2|| : 6.8545
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 168 | | -0.698425 |
| 7 7 | 1 1 | 183 | | 0.698426 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 168 168 | 14196 | 0.053759 |
| 7 7 7 7 | 1 1 1 1 | 183 183 | 16836 | -0.053760 |
| 2 2 6 6 | 1 1 1 1 | 169 169 | 60380 | 0.036759 |
| 3 3 7 7 | 1 1 1 1 | 184 184 | 63035 | -0.036760 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.197905
Printed all double excitations greater than 0.028872
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2138 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6854 %
Double Excitation Contribution : 4.3146 %
||T1||/||T2|| : 4.7093
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 168 | | 0.683344 |
| 7 7 | 1 1 | 183 | | 0.683346 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 168 168 | 14196 | -0.062978 |
| 7 6 7 6 | 1 1 1 1 | 183 168 | 16821 | -0.104166 |
| 7 7 7 7 | 1 1 1 1 | 183 183 | 16836 | -0.062977 |
| 2 2 6 6 | 1 1 1 1 | 169 169 | 60380 | -0.050369 |
| 3 2 7 6 | 1 1 1 1 | 184 169 | 63020 | -0.068999 |
| 3 3 7 7 | 1 1 1 1 | 184 184 | 63035 | -0.050375 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.195638
Printed all double excitations greater than 0.041543
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.3134 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7130 %
Double Excitation Contribution : 99.2870 %
||T1||/||T2|| : 0.0847
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 140 | | -0.049540 |
| 6 6 | 1 1 | 168 | | 0.046585 |
| 7 7 | 1 1 | 183 | | 0.046586 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | 0.703076 |
| 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | 0.703085 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9977
Printed all single excitations greater than 0.016888
Printed all double excitations greater than 0.199286
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 184653
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.183
Start vector guessed from diagonal
... selected element no.168
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4776458495 12.9974047281
2 0.5016883686 13.6516349528
3 1.0072907258 27.4097749520
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -192.409666043466842
@@ 1 2 -192.385623524366110
@@ 1 3 -191.880021167165580
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.9974 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4689 %
Double Excitation Contribution (+/-): 0.3023 % / 0.2287 %
||T1||/||T2|| : 13.6859
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 168 | | 0.701008 |
| 7 7 | 1 1 | 183 | | 0.701008 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 183 168 | (+) 16821 | -0.037684 |
| 3 2 7 6 | 1 1 1 1 | 184 169 | (+) 63020 | -0.017627 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9922
Printed all single excitations greater than 0.199468
Printed all double excitations greater than 0.014575
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6516 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3494 %
Double Excitation Contribution (+/-): 0.1507 % / 0.4999 %
||T1||/||T2|| : 12.3572
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 168 | | 0.702722 |
| 7 7 | 1 1 | 183 | | -0.702722 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 183 168 | (-) 16821 | -0.043364 |
| 3 2 7 6 | 1 1 1 1 | 184 169 | (-) 63020 | -0.024087 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9950
Printed all single excitations greater than 0.199348
Printed all double excitations greater than 0.016132
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.4098 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5315 %
Double Excitation Contribution (+/-): 99.4667 % / 0.0017 %
||T1||/||T2|| : 0.0731
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 168 | | 0.048080 |
| 7 7 | 1 1 | 183 | | 0.048080 |
+-----------------------------------------------------------------------------+
| 3 2 7 6 | 1 1 1 1 | 184 169 | (+) 63020 | 0.997312 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9996
Printed all single excitations greater than 0.014581
Printed all double excitations greater than 0.199468
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 87016
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.111
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1667657182 4.5379260303
2 0.7925592592 21.5666345101
3 1.0358911831 28.1880329818
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -192.720546174830872
@@ 2 2 -192.094752633851073
@@ 2 3 -191.851420709953146
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5379 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7100 %
Double Excitation Contribution : 4.2900 %
||T1||/||T2|| : 4.7233
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 | 111 | | 0.975921 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 4 11 1 2 | 84 150 | 21838 | -0.123776 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | 21853 | -0.101422 |
| 2 1 5 5 | 5 11 2 2 | 101 152 | 65509 | -0.043498 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.195663
Printed all double excitations greater than 0.041425
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.5666 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9448 %
Double Excitation Contribution : 6.0552 %
||T1||/||T2|| : 3.9389
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 112 | | -0.966472 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 4 13 1 2 | 4 152 | 22050 | 0.088449 |
| 5 5 6 5 | 25 12 1 2 | 135 151 | 22035 | 0.111302 |
| 2 1 5 5 | 5 11 2 2 | 101 152 | 65509 | -0.122331 |
| 1 1 6 5 | 5 11 1 2 | 116 152 | 65524 | -0.072712 |
| 6 3 3 5 | 1 8 1 2 | 40 104 | 82610 | -0.050817 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.193850
Printed all double excitations greater than 0.049215
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.1880 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1941 %
Double Excitation Contribution : 99.8059 %
||T1||/||T2|| : 0.0441
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 4 1 | 114 | | 0.031080 |
| 8 7 | 1 1 | 139 | | -0.031086 |
+-----------------------------------------------------------------------------+
| 2 1 5 5 | 5 11 2 2 | 101 152 | 65509 | -0.499495 |
| 1 1 6 5 | 5 11 1 2 | 116 152 | 65524 | 0.499490 |
| 6 3 3 5 | 1 8 1 2 | 40 104 | 82610 | 0.499495 |
| 7 1 2 7 | 6 7 1 1 | 30 126 | 84800 | 0.499534 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.008811
Printed all double excitations greater than 0.199806
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 173886
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.111
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1526001337 4.1524608688
2 0.7704559523 20.9651729348
3 1.0366448295 28.2085407453
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -192.734711759301092
@@ 2 2 -192.116855940710565
@@ 2 3 -191.850667063489141
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1525 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7420 %
Double Excitation Contribution (+/-): 0.3756 % / 0.8825 %
||T1||/||T2|| : 8.8594
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 | 111 | | 0.988890 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 4 11 1 2 | 84 150 | (-) 21838 | 0.050706 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | (+) 21853 | -0.042146 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | (-) 21853 | 0.050491 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.198738
Printed all double excitations greater than 0.022433
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.9652 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5845 %
Double Excitation Contribution (+/-): 0.3964 % / 1.0191 %
||T1||/||T2|| : 8.3454
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 112 | | 0.987124 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 4 13 1 2 | 4 152 | (+) 22050 | -0.035688 |
| 2 5 1 5 | 4 13 1 2 | 4 152 | (-) 22050 | 0.044153 |
| 6 5 5 5 | 4 11 1 2 | 84 150 | (-) 21838 | 0.026724 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | (+) 21853 | -0.025393 |
| 5 5 6 5 | 25 12 1 2 | 135 151 | (-) 22035 | 0.044062 |
| 1 1 6 5 | 5 11 1 2 | 116 152 | (-) 65524 | -0.032672 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.198579
Printed all double excitations greater than 0.023795
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.2085 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7141 %
Double Excitation Contribution (+/-): 51.4785 % / 47.8073 %
||T1||/||T2|| : 0.0848
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 112 | | 0.038786 |
| 5 6 | 3 1 | 113 | | 0.053688 |
| 5 6 | 4 1 | 114 | | -0.034777 |
| 8 7 | 1 1 | 139 | | -0.034969 |
+-----------------------------------------------------------------------------+
| 2 1 5 5 | 5 11 2 2 | 101 152 | (-) 65509 | -0.205799 |
| 1 1 6 5 | 5 11 1 2 | 116 152 | (+) 65524 | 0.717456 |
| 6 3 3 5 | 1 8 1 2 | 40 104 | (-) 82610 | 0.594516 |
| 7 1 2 7 | 6 7 1 1 | 30 126 | (-) 84800 | -0.208437 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.016901
Printed all double excitations greater than 0.199285
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 87016
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.119
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1667659678 4.5379328223
2 0.7925591103 21.5666304606
3 1.0358911800 28.1880328997
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -192.720545925231107
@@ 3 2 -192.094752782666660
@@ 3 3 -191.851420712969656
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5379 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7100 %
Double Excitation Contribution : 4.2900 %
||T1||/||T2|| : 4.7233
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 | 119 | | 0.975921 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 1 22 1 2 | 54 161 | 23414 | -0.101419 |
| 1 5 3 5 | 16 22 1 2 | 69 161 | 23429 | -0.123777 |
| 3 1 5 5 | 13 22 1 2 | 94 163 | 67108 | -0.043498 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.195663
Printed all double excitations greater than 0.041425
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.5666 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9447 %
Double Excitation Contribution : 6.0553 %
||T1||/||T2|| : 3.9389
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 120 | | -0.966471 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 10 23 2 2 | 105 162 | 23611 | 0.088450 |
| 5 5 7 5 | 2 23 1 2 | 120 162 | 23626 | 0.111303 |
| 5 1 3 5 | 26 22 1 2 | 79 163 | 67093 | -0.072712 |
| 3 1 5 5 | 13 22 1 2 | 94 163 | 67108 | -0.122331 |
| 8 1 1 6 | 6 15 3 1 | 22 126 | 84792 | -0.050817 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.193850
Printed all double excitations greater than 0.049215
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.1880 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1941 %
Double Excitation Contribution : 99.8059 %
||T1||/||T2|| : 0.0441
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 4 1 | 122 | | -0.031077 |
| 8 6 | 1 1 | 111 | | -0.031084 |
+-----------------------------------------------------------------------------+
| 5 1 3 5 | 26 22 1 2 | 79 163 | 67093 | 0.499549 |
| 3 1 5 5 | 13 22 1 2 | 94 163 | 67108 | -0.499520 |
| 7 2 2 5 | 8 8 1 2 | 32 104 | 82602 | 0.499523 |
| 8 1 1 6 | 6 15 3 1 | 22 126 | 84792 | 0.499423 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.008810
Printed all double excitations greater than 0.199806
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 173886
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.119
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1526000222 4.1524578357
2 0.7704566232 20.9651911902
3 1.0366445147 28.2085321799
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -192.734711870765381
@@ 3 2 -192.116855269837458
@@ 3 3 -191.850667378261619
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1525 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7420 %
Double Excitation Contribution (+/-): 0.3756 % / 0.8825 %
||T1||/||T2|| : 8.8594
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 | 119 | | 0.988890 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 1 22 1 2 | 54 161 | (-) 23414 | 0.050492 |
| 1 5 3 5 | 16 22 1 2 | 69 161 | (-) 23429 | 0.050706 |
| 4 5 1 6 | 5 16 3 1 | 21 126 | (+) 41283 | 0.042145 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.198738
Printed all double excitations greater than 0.022433
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.9652 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5845 %
Double Excitation Contribution (+/-): 0.3964 % / 1.0191 %
||T1||/||T2|| : 8.3455
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 120 | | 0.987124 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 16 22 1 2 | 69 161 | (-) 23429 | 0.026724 |
| 7 5 5 5 | 10 23 2 2 | 105 162 | (-) 23611 | 0.044153 |
| 5 5 7 5 | 2 23 1 2 | 120 162 | (-) 23626 | 0.044061 |
| 4 5 1 6 | 5 16 3 1 | 21 126 | (+) 41283 | 0.025392 |
| 4 5 1 6 | 6 16 3 1 | 22 126 | (+) 41284 | 0.035688 |
| 5 1 3 5 | 26 22 1 2 | 79 163 | (-) 67093 | -0.032672 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.198579
Printed all double excitations greater than 0.023795
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.2085 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7211 %
Double Excitation Contribution (+/-): 51.2367 % / 48.0422 %
||T1||/||T2|| : 0.0852
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 120 | | 0.038971 |
| 5 7 | 3 1 | 121 | | 0.054289 |
| 5 7 | 4 1 | 122 | | 0.034798 |
| 8 6 | 1 1 | 111 | | -0.034798 |
+-----------------------------------------------------------------------------+
| 3 1 5 5 | 13 22 1 2 | 94 163 | (-) 67108 | -0.219791 |
| 8 1 1 6 | 6 15 3 1 | 22 126 | (+) 84792 | -0.715768 |
| 8 1 1 6 | 6 15 3 1 | 22 126 | (-) 84792 | 0.599741 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.016984
Printed all double excitations greater than 0.199278
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 82232
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 71
Start vector guessed from diagonal
... selected element no. 86
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5217934445 14.1987218960
2 0.5255936914 14.3021318744
3 0.9671067110 26.3163122846
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -192.365518448526416
@@ 4 2 -192.361718201630055
@@ 4 3 -191.920205182025057
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1987 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6010 %
Double Excitation Contribution : 2.3990 %
||T1||/||T2|| : 6.3784
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 | 86 | | -0.697001 |
| 7 6 | 1 1 | 71 | | 0.697001 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | -0.048578 |
| 7 5 6 5 | 3 1 1 2 | 73 140 | 35289 | -0.048578 |
| 4 6 1 6 | 5 3 2 1 | 13 170 | 38229 | 0.048578 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | 0.048578 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.197586
Printed all double excitations greater than 0.030977
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3021 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8805 %
Double Excitation Contribution : 3.1195 %
||T1||/||T2|| : 5.5729
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 | 86 | | 0.694722 |
| 7 6 | 1 1 | 71 | | 0.694722 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | -0.041480 |
| 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | -0.056697 |
| 7 5 6 5 | 3 1 1 2 | 73 140 | 35289 | -0.050256 |
| 4 6 1 6 | 5 3 2 1 | 13 170 | 38229 | -0.050256 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | -0.056697 |
| 6 1 3 5 | 5 27 1 1 | 44 141 | 76376 | -0.042373 |
| 2 2 7 6 | 14 2 1 1 | 99 170 | 79331 | -0.042373 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.196856
Printed all double excitations greater than 0.035324
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.3163 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1462 %
Double Excitation Contribution : 99.8538 %
||T1||/||T2|| : 0.0383
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 | 86 | | 0.026381 |
| 7 6 | 1 1 | 71 | | 0.026381 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | 0.998552 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9992
Printed all single excitations greater than 0.007647
Printed all double excitations greater than 0.199854
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 164364
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 71
Start vector guessed from diagonal
... selected element no. 86
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5016883686 13.6516349528
2 0.5199259670 14.1479052484
3 0.9671078470 26.3163431984
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -192.385623524366110
@@ 4 2 -192.367385926019836
@@ 4 3 -191.920204045961782
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.6516 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3494 %
Double Excitation Contribution (+/-): 0.1507 % / 0.4999 %
||T1||/||T2|| : 12.3572
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 | 86 | | 0.702722 |
| 7 6 | 1 1 | 71 | | 0.702722 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | 0.023288 |
| 7 5 6 5 | 3 1 1 2 | 73 140 | (-) 35289 | 0.020076 |
| 4 6 1 6 | 5 3 2 1 | 13 170 | (-) 38229 | 0.020076 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | 0.023288 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9948
Printed all single excitations greater than 0.199348
Printed all double excitations greater than 0.016132
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1479 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1360 %
Double Excitation Contribution (+/-): 0.1597 % / 0.7043 %
||T1||/||T2|| : 10.7116
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 | 86 | | -0.702499 |
| 7 6 | 1 1 | 71 | | 0.702499 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | -0.020682 |
| 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | 0.027707 |
| 7 5 6 5 | 3 1 1 2 | 73 140 | (-) 35289 | 0.021208 |
| 4 6 1 6 | 5 3 2 1 | 13 170 | (-) 38229 | -0.021208 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | -0.027707 |
| 6 1 3 5 | 5 27 1 1 | 44 141 | (-) 76376 | 0.021202 |
| 2 2 7 6 | 14 2 1 1 | 99 170 | (-) 79331 | -0.021202 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9954
Printed all single excitations greater than 0.199134
Printed all double excitations greater than 0.018591
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.3163 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5857 %
Double Excitation Contribution (+/-): 0.0012 % / 99.4131 %
||T1||/||T2|| : 0.0768
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 | 86 | | -0.052761 |
| 7 6 | 1 1 | 71 | | 0.052761 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | 0.996490 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9993
Printed all single excitations greater than 0.015306
Printed all double excitations greater than 0.199413
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 91836
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.184
Start vector guessed from diagonal
... selected element no.169
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 0.1378337329 3.7506466638
2 0.1667201558 4.5366862141
3 1.0168144048 27.6689274392
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -192.749478160077444
@@ 5 2 -192.720591737239516
@@ 5 3 -191.870497488207263
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7506 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8998 %
Double Excitation Contribution : 3.1002 %
||T1||/||T2|| : 5.5907
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 | 169 | | 0.694735 |
| 3 7 | 1 1 | 184 | | -0.694735 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 169 | 33279 | -0.046317 |
| 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | -0.080630 |
| 2 7 6 7 | 15 1 1 1 | 183 183 | 36219 | 0.046317 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | 0.080629 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.196875
Printed all double excitations greater than 0.035215
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.5367 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3248 %
Double Excitation Contribution : 3.6752 %
||T1||/||T2|| : 5.1195
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 | 169 | | 0.692416 |
| 3 7 | 1 1 | 184 | | 0.692418 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 169 | 33279 | -0.066228 |
| 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | -0.083069 |
| 2 7 6 7 | 15 1 1 1 | 183 183 | 36219 | -0.066226 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | -0.083070 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.196290
Printed all double excitations greater than 0.038342
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.6689 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2630 %
Double Excitation Contribution : 99.7370 %
||T1||/||T2|| : 0.0514
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 142 | | -0.025298 |
| 2 6 | 1 1 | 169 | | 0.018543 |
| 2 6 | 2 1 | 170 | | 0.012112 |
| 2 6 | 3 1 | 171 | | 0.018617 |
| 3 7 | 1 1 | 184 | | 0.018543 |
| 3 7 | 2 1 | 185 | | 0.012114 |
| 3 7 | 3 1 | 186 | | 0.018616 |
| 5 1 | 1 3 | 57 | | -0.016876 |
+-----------------------------------------------------------------------------+
| 2 5 5 6 | 15 2 2 1 | 111 112 | 55323 | 0.706074 |
| 4 5 6 7 | 8 2 1 1 | 119 120 | 77815 | 0.706167 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9999
Printed all single excitations greater than 0.010257
Printed all double excitations greater than 0.199737
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 183474
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.184
Start vector guessed from diagonal
... selected element no.169
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 0.1060032954 2.8844963977
2 0.1264322363 3.4403961573
3 1.0166691665 27.6649753029
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -192.781308597642834
@@ 5 2 -192.760879656752309
@@ 5 3 -191.870642726548397
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8845 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2059 %
Double Excitation Contribution (+/-): 0.2859 % / 0.5082 %
||T1||/||T2|| : 11.1774
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 | 169 | | 0.701135 |
| 3 7 | 1 1 | 184 | | 0.701143 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 169 | (+) 33279 | -0.027360 |
| 5 6 1 6 | 15 2 1 1 | 15 169 | (-) 33279 | 0.022653 |
| 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | 0.026572 |
| 2 7 6 7 | 15 1 1 1 | 183 183 | (-) 36219 | 0.022654 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | 0.026572 |
| 2 7 7 6 | 1 1 1 1 | 86 71 | (+) 88724 | 0.027360 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.199204
Printed all double excitations greater than 0.017822
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.4404 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1170 %
Double Excitation Contribution (+/-): 0.2372 % / 0.6459 %
||T1||/||T2|| : 10.5947
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 | 169 | | -0.702070 |
| 3 7 | 1 1 | 184 | | 0.702071 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 169 | (+) 33279 | 0.021189 |
| 5 6 1 6 | 15 2 1 1 | 15 169 | (-) 33279 | -0.032038 |
| 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | -0.027105 |
| 2 7 6 7 | 15 1 1 1 | 183 183 | (-) 36219 | 0.032037 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | 0.027104 |
| 2 7 7 6 | 1 1 1 1 | 86 71 | (+) 88724 | 0.021188 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9951
Printed all single excitations greater than 0.199115
Printed all double excitations greater than 0.018794
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.6650 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3136 %
Double Excitation Contribution (+/-): 0.0017 % / 99.6847 %
||T1||/||T2|| : 0.0561
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 142 | | 0.047772 |
| 5 1 | 1 3 | 57 | | -0.021619 |
+-----------------------------------------------------------------------------+
| 2 5 5 6 | 15 2 2 1 | 111 112 | (-) 55323 | 0.706035 |
| 4 5 6 7 | 8 2 1 1 | 119 120 | (-) 77815 | 0.705916 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9998
Printed all single excitations greater than 0.011200
Printed all double excitations greater than 0.199686
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 87016
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.112
Start vector guessed from diagonal
... selected element no.113
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1625584923 4.4234415894
2 0.3170674742 8.6278448602
3 0.8193019073 22.2943389834
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -192.724753400751581
@@ 6 2 -192.570244418835415
@@ 6 3 -192.068009985711825
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4234 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6086 %
Double Excitation Contribution : 3.3914 %
||T1||/||T2|| : 5.3373
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 | 112 | | 0.971151 |
+-----------------------------------------------------------------------------+
| 6 5 2 6 | 3 15 1 1 | 87 125 | 24639 | -0.047925 |
| 6 5 1 5 | 4 13 1 2 | 4 152 | 50958 | -0.076974 |
| 1 5 6 5 | 24 12 1 2 | 135 151 | 50943 | -0.096928 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.196579
Printed all double excitations greater than 0.036831
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6278 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4396 %
Double Excitation Contribution : 3.5604 %
||T1||/||T2|| : 5.2045
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 | 113 | | 0.969541 |
+-----------------------------------------------------------------------------+
| 6 5 2 6 | 3 15 1 1 | 87 125 | 24639 | 0.038734 |
| 6 5 2 6 | 15 26 1 1 | 99 136 | 26829 | 0.039069 |
| 6 5 1 5 | 10 14 3 2 | 40 153 | 51140 | -0.100311 |
| 5 5 2 5 | 10 14 1 2 | 55 153 | 51155 | -0.085725 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.196407
Printed all double excitations greater than 0.037738
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.2943 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9644 %
Double Excitation Contribution : 2.0356 %
||T1||/||T2|| : 6.9373
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 3 1 | 114 | | -0.699469 |
| 4 7 | 1 1 | 139 | | 0.699482 |
+-----------------------------------------------------------------------------+
| 6 5 2 6 | 3 15 1 1 | 87 125 | 24639 | 0.031717 |
| 6 5 2 6 | 15 26 1 1 | 99 136 | 26829 | -0.031714 |
| 7 7 2 5 | 15 9 1 2 | 39 104 | 82609 | -0.031640 |
| 7 5 2 7 | 5 8 1 1 | 29 126 | 84799 | -0.031799 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.197954
Printed all double excitations greater than 0.028535
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 173886
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.112
Start vector guessed from diagonal
... selected element no.113
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1433646510 3.9011506018
2 0.3122704406 8.4973109375
3 0.7987690740 21.7356121689
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -192.743947241960370
@@ 6 2 -192.575041452371607
@@ 6 3 -192.088542818961429
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9012 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0884 %
Double Excitation Contribution (+/-): 0.2648 % / 0.6469 %
||T1||/||T2|| : 10.4256
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 | 112 | | 0.984226 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 4 13 1 2 | 4 152 | (+) 50958 | -0.031057 |
| 6 5 1 5 | 4 13 1 2 | 4 152 | (-) 50958 | 0.038230 |
| 1 5 6 5 | 24 12 1 2 | 135 151 | (-) 50943 | 0.039184 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.199086
Printed all double excitations greater than 0.019096
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4973 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8215 %
Double Excitation Contribution (+/-): 0.3611 % / 0.8175 %
||T1||/||T2|| : 9.1571
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 | 113 | | 0.982402 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 10 14 3 2 | 40 153 | (-) 51140 | 0.046804 |
| 5 5 2 5 | 10 14 1 2 | 55 153 | (+) 51155 | -0.038550 |
| 5 5 2 5 | 10 14 1 2 | 55 153 | (-) 51155 | 0.043142 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.198818
Printed all double excitations greater than 0.021712
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.7356 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4287 %
Double Excitation Contribution (+/-): 0.1777 % / 0.3936 %
||T1||/||T2|| : 13.1918
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 3 1 | 114 | | -0.702463 |
| 4 7 | 1 1 | 139 | | -0.702463 |
+-----------------------------------------------------------------------------+
| 7 7 2 5 | 15 9 1 2 | 39 104 | (+) 82609 | -0.018725 |
| 7 7 2 5 | 15 9 1 2 | 39 104 | (-) 82609 | 0.015221 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.199428
Printed all double excitations greater than 0.015118
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 87016
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.120
Start vector guessed from diagonal
... selected element no.121
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1625584889 4.4234414969
2 0.3170674747 8.6278448758
3 0.8193019565 22.2943403213
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -192.724753404148629
@@ 7 2 -192.570244418262092
@@ 7 3 -192.068009936543206
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4234 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6086 %
Double Excitation Contribution : 3.3914 %
||T1||/||T2|| : 5.3373
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 | 120 | | 0.971151 |
+-----------------------------------------------------------------------------+
| 7 5 3 7 | 8 18 1 1 | 107 136 | 26837 | -0.047925 |
| 3 5 5 5 | 9 23 2 2 | 105 162 | 67119 | -0.076974 |
| 1 5 7 5 | 1 23 1 2 | 120 162 | 67134 | -0.096928 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.196579
Printed all double excitations greater than 0.036831
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6278 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4396 %
Double Excitation Contribution : 3.5604 %
||T1||/||T2|| : 5.2045
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 | 121 | | 0.969541 |
+-----------------------------------------------------------------------------+
| 6 5 2 7 | 11 7 1 1 | 95 125 | 24647 | 0.039070 |
| 7 5 3 7 | 8 18 1 1 | 107 136 | 26837 | 0.038734 |
| 7 5 1 5 | 10 25 1 2 | 10 164 | 67316 | -0.085725 |
| 7 5 1 5 | 10 25 2 2 | 25 164 | 67331 | -0.100310 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.196407
Printed all double excitations greater than 0.037738
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.2943 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9646 %
Double Excitation Contribution : 2.0354 %
||T1||/||T2|| : 6.9376
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 3 1 | 122 | | -0.699484 |
| 4 6 | 1 1 | 112 | | -0.699468 |
+-----------------------------------------------------------------------------+
| 6 5 2 7 | 11 7 1 1 | 95 125 | 24647 | 0.031712 |
| 7 5 3 7 | 8 18 1 1 | 107 136 | 26837 | -0.031714 |
| 7 6 2 5 | 7 9 1 2 | 31 104 | 82601 | 0.031664 |
| 8 5 1 6 | 5 16 3 1 | 21 126 | 84791 | 0.031749 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.197954
Printed all double excitations greater than 0.028533
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 173886
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.120
Start vector guessed from diagonal
... selected element no.121
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1433649258 3.9011580770
2 0.3122707088 8.4973182340
3 0.7987706779 21.7356558133
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -192.743946967249940
@@ 7 2 -192.575041184230628
@@ 7 3 -192.088541215057631
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9012 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0883 %
Double Excitation Contribution (+/-): 0.2648 % / 0.6469 %
||T1||/||T2|| : 10.4254
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 | 120 | | 0.984226 |
+-----------------------------------------------------------------------------+
| 2 7 5 6 | 9 7 1 1 | 90 77 | (+) 40094 | 0.031058 |
| 3 5 5 5 | 9 23 2 2 | 105 162 | (-) 67119 | 0.038232 |
| 1 5 7 5 | 1 23 1 2 | 120 162 | (-) 67134 | 0.039186 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.199086
Printed all double excitations greater than 0.019096
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4973 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8215 %
Double Excitation Contribution (+/-): 0.3611 % / 0.8175 %
||T1||/||T2|| : 9.1570
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 | 121 | | 0.982402 |
+-----------------------------------------------------------------------------+
| 6 7 1 6 | 14 8 3 1 | 44 78 | (+) 40194 | 0.038549 |
| 7 5 1 5 | 10 25 1 2 | 10 164 | (-) 67316 | 0.043142 |
| 7 5 1 5 | 10 25 2 2 | 25 164 | (-) 67331 | 0.046804 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.198818
Printed all double excitations greater than 0.021712
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.7357 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4288 %
Double Excitation Contribution (+/-): 0.1776 % / 0.3935 %
||T1||/||T2|| : 13.1940
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 3 1 | 122 | | 0.702616 |
| 4 6 | 1 1 | 112 | | -0.702311 |
+-----------------------------------------------------------------------------+
| 6 5 2 7 | 11 7 1 1 | 95 125 | (+) 24647 | 0.018699 |
| 8 5 1 6 | 5 16 3 1 | 21 126 | (-) 84791 | 0.015210 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.199428
Printed all double excitations greater than 0.015115
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 82232
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 71
Start vector guessed from diagonal
... selected element no. 86
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1378336551 3.7506445457
2 0.1431493921 3.8952931067
3 1.0169488605 27.6725861663
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -192.749478237916037
@@ 8 2 -192.744162500947908
@@ 8 3 -191.870363032459011
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7506 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8998 %
Double Excitation Contribution : 3.1002 %
||T1||/||T2|| : 5.5907
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 | 86 | | 0.694737 |
| 3 6 | 1 1 | 71 | | 0.694733 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | -0.065213 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | 76405 | -0.061734 |
| 8 6 1 6 | 5 3 2 1 | 13 170 | 79345 | -0.061734 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | -0.065214 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.196875
Printed all double excitations greater than 0.035215
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.8953 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1406 %
Double Excitation Contribution : 2.8594 %
||T1||/||T2|| : 5.8285
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 | 86 | | 0.695543 |
| 3 6 | 1 1 | 71 | | -0.695516 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | 0.065510 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | 76405 | 0.057786 |
| 8 6 1 6 | 5 3 2 1 | 13 170 | 79345 | -0.057788 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | -0.065512 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.197120
Printed all double excitations greater than 0.033820
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.6726 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 7 | 1 1 | 86 | | -0.014428 |
| 2 7 | 2 1 | 87 | | -0.007306 |
| 2 7 | 3 1 | 88 | | 0.006722 |
| 3 6 | 1 1 | 71 | | 0.014426 |
| 3 6 | 2 1 | 72 | | 0.007311 |
| 3 6 | 3 1 | 73 | | -0.006726 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 8 2 1 1 | 119 112 | 36125 | 0.706836 |
| 3 5 5 6 | 15 10 2 1 | 111 120 | 58601 | -0.706887 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.004974
Printed all double excitations greater than 0.199938
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 164364
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 71
Start vector guessed from diagonal
... selected element no. 86
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1264320321 3.4403906007
2 0.1439442522 3.9169223515
3 1.0167042521 27.6659300326
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -192.760879860952286
@@ 8 2 -192.743367640805019
@@ 8 3 -191.870607640877466
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4404 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1170 %
Double Excitation Contribution (+/-): 0.2372 % / 0.6459 %
||T1||/||T2|| : 10.5947
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 | 86 | | 0.702071 |
| 3 6 | 1 1 | 71 | | 0.702071 |
+-----------------------------------------------------------------------------+
| 5 6 1 7 | 28 1 2 1 | 56 86 | (+) 16886 | 0.021188 |
| 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | 0.030450 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | (+) 76405 | -0.021188 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | 0.028691 |
| 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | 0.028691 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | 0.030450 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9951
Printed all single excitations greater than 0.199115
Printed all double excitations greater than 0.018794
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.9169 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0036 %
Double Excitation Contribution (+/-): 0.2588 % / 0.7376 %
||T1||/||T2|| : 9.9681
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 | 86 | | -0.702222 |
| 3 6 | 1 1 | 71 | | 0.702222 |
+-----------------------------------------------------------------------------+
| 5 6 1 7 | 28 1 2 1 | 56 86 | (+) 16886 | -0.021633 |
| 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | 0.030976 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | (+) 76405 | -0.021633 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | 0.031339 |
| 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | -0.031339 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | -0.030976 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9955
Printed all single excitations greater than 0.199001
Printed all double excitations greater than 0.019964
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.6659 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1712 %
Double Excitation Contribution (+/-): 64.6178 % / 35.2110 %
||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 7 | 1 1 | 86 | | 0.010978 |
| 2 7 | 2 1 | 87 | | 0.009582 |
| 2 7 | 3 1 | 88 | | 0.025306 |
| 3 6 | 1 1 | 71 | | -0.010978 |
| 3 6 | 2 1 | 72 | | -0.009582 |
| 3 6 | 3 1 | 73 | | -0.025306 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 8 2 1 1 | 119 112 | (+) 36125 | 0.803848 |
| 1 8 6 6 | 8 2 1 1 | 119 112 | (-) 36125 | 0.419582 |
| 3 5 5 6 | 15 10 2 1 | 111 120 | (-) 58601 | -0.419582 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.008276
Printed all double excitations greater than 0.199829
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 197
Number of t2 amplitudes : 92228
Total number of amplitudes in ccsd : 92425
Iter. 1: Coupled cluster RSTAR energy : -192.8873118930070234
Iter. 1: Coupled cluster CCSD energy : -192.8736101015679765
Iter. 2: Coupled cluster CCSD energy : -192.8794444295478172
Iter. 3: Coupled cluster CCSD energy : -192.8805660230370052
Iter. 4: Coupled cluster CCSD energy : -192.8803979725749116
Iter. 5: Coupled cluster CCSD energy : -192.8803819701136604
Iter. 6: Coupled cluster CCSD energy : -192.8803844530115441
Iter. 7: Coupled cluster CCSD energy : -192.8803831285751471
Iter. 8: Coupled cluster CCSD energy : -192.8803828911151186
Iter. 9: Coupled cluster CCSD energy : -192.8803829215550252
Iter. 10: Coupled cluster CCSD energy : -192.8803829050302170
Iter. 11: Coupled cluster CCSD energy : -192.8803829087540009
CCSD energy converged to within 0.10D-07 is -192.880382908754
Final 2-norm of the CC vector function: 2.75816514D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -192.2530105545
Total RSTAR energy: -192.8873118930
Total CCSD energy: -192.8803829088
+--------------------------------------------+
! 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: 92425
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 0.5089934201 13.8504155144
2 0.5161460251 14.0450477961
3 0.5334910015 14.5170286145
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -192.371389488663709
@@ 1 2 -192.364236883703654
@@ 1 3 -192.346891907248988
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8504 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 67.4736 %
Double Excitation Contribution : 32.5264 %
||T1||/||T2|| : 1.4403
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 168 | | -0.579442 |
| 7 7 | 1 1 | 183 | | 0.579442 |
+-----------------------------------------------------------------------------+
| 2 2 6 6 | 1 1 1 1 | 169 169 | 60380 | 0.287674 |
| 3 3 7 7 | 1 1 1 1 | 184 184 | 63035 | -0.287674 |
| 1 1 6 6 | 1 1 1 1 | 112 112 | 72044 | -0.189711 |
| 1 1 6 6 | 2 1 1 1 | 113 112 | 72156 | -0.131887 |
| 1 1 7 7 | 1 1 1 1 | 120 120 | 83707 | 0.189711 |
| 1 1 7 7 | 2 1 1 1 | 121 120 | 83827 | 0.131887 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.164285
Printed all double excitations greater than 0.114064
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0450 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4436 %
Double Excitation Contribution : 99.5564 %
||T1||/||T2|| : 0.0668
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 168 | | -0.046426 |
| 7 7 | 1 1 | 183 | | -0.046426 |
+-----------------------------------------------------------------------------+
| 2 2 6 6 | 1 1 1 1 | 169 169 | 60380 | 0.415261 |
| 3 3 7 7 | 1 1 1 1 | 184 184 | 63035 | 0.415261 |
| 1 1 6 6 | 1 1 1 1 | 112 112 | 72044 | -0.239131 |
| 1 1 7 7 | 1 1 1 1 | 120 120 | 83707 | -0.239131 |
| 2 3 7 6 | 1 1 1 1 | 86 71 | 90904 | 0.638201 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9332
Printed all single excitations greater than 0.013321
Printed all double excitations greater than 0.199556
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.5170 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 43.5221 %
Double Excitation Contribution : 56.4779 %
||T1||/||T2|| : 0.8778
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 168 | | -0.465785 |
| 7 7 | 1 1 | 183 | | 0.465785 |
+-----------------------------------------------------------------------------+
| 2 2 6 6 | 1 1 1 1 | 169 169 | 60380 | -0.225328 |
| 3 3 7 7 | 1 1 1 1 | 184 184 | 63035 | 0.225328 |
| 1 1 6 6 | 1 1 1 1 | 112 112 | 72044 | 0.377480 |
| 1 1 6 6 | 2 1 1 1 | 113 112 | 72156 | 0.180204 |
| 1 1 7 7 | 1 1 1 1 | 120 120 | 83707 | -0.377480 |
| 1 1 7 7 | 2 1 1 1 | 121 120 | 83827 | -0.180204 |
| 3 3 6 6 | 1 1 1 1 | 71 71 | 89734 | -0.189078 |
| 2 2 7 7 | 1 1 1 1 | 86 86 | 90919 | 0.189078 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.131943
Printed all double excitations greater than 0.150304
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 184653
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 0.4711625586 12.8209854080
2 0.4940149031 13.4428293344
3 0.5413378646 14.7305526203
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -192.409220350132500
@@ 1 2 -192.386368005628356
@@ 1 3 -192.339045044180637
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8210 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7392 %
Double Excitation Contribution (+/-): 1.0486 % / 0.2122 %
||T1||/||T2|| : 8.8495
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 168 | | 0.698209 |
| 7 7 | 1 1 | 183 | | 0.698209 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 183 168 | (+) 16821 | -0.039440 |
| 3 2 7 6 | 1 1 1 1 | 184 169 | (+) 63020 | -0.087441 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.198735
Printed all double excitations greater than 0.022457
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.4428 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5307 %
Double Excitation Contribution (+/-): 0.1154 % / 2.3539 %
||T1||/||T2|| : 6.2847
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 168 | | 0.696053 |
| 7 7 | 1 1 | 183 | | -0.696053 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 183 168 | (-) 16821 | -0.045501 |
| 3 2 7 6 | 1 1 1 1 | 184 169 | (-) 63020 | -0.117421 |
| 2 3 7 6 | 1 1 1 1 | 86 71 | (-) 90904 | -0.068208 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9947
Printed all single excitations greater than 0.197515
Printed all double excitations greater than 0.031428
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7306 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.4793 %
Double Excitation Contribution (+/-): 0.0105 % / 97.5101 %
||T1||/||T2|| : 0.1594
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 168 | | 0.111052 |
| 7 7 | 1 1 | 183 | | -0.111052 |
+-----------------------------------------------------------------------------+
| 2 3 7 6 | 1 1 1 1 | 86 71 | (-) 90904 | 0.964076 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.031492
Printed all double excitations greater than 0.197505
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 87016
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 0.1733802426 4.7179163946
2 0.5569538101 15.1554841127
3 0.6564398087 17.8626358448
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -192.707002666199003
@@ 2 2 -192.323429098694845
@@ 2 3 -192.223943100072006
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7179 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7993 %
Double Excitation Contribution : 4.2007 %
||T1||/||T2|| : 4.7755
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 | 111 | | 0.975923 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 4 11 1 2 | 84 150 | 21838 | -0.123228 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | 21853 | -0.089348 |
| 2 1 5 5 | 5 11 2 2 | 101 152 | 65509 | -0.054265 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.195754
Printed all double excitations greater than 0.040991
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1555 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0188 %
Double Excitation Contribution : 99.9812 %
||T1||/||T2|| : 0.0137
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | 0.005218 |
| 2 1 | 1 3 | 31 | | 0.003914 |
| 5 6 | 1 1 | 111 | | 0.011416 |
+-----------------------------------------------------------------------------+
| 2 1 5 5 | 5 11 2 2 | 101 152 | 65509 | -0.336905 |
| 1 1 6 5 | 5 11 1 2 | 116 152 | 65524 | 0.386789 |
| 6 3 3 5 | 1 8 1 2 | 40 104 | 82610 | -0.794888 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9461
Printed all single excitations greater than 0.002745
Printed all double excitations greater than 0.199981
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.8626 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0404 %
Double Excitation Contribution : 99.9596 %
||T1||/||T2|| : 0.0201
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 4 1 | 114 | | 0.014096 |
| 8 7 | 1 1 | 139 | | -0.014096 |
+-----------------------------------------------------------------------------+
| 2 1 5 5 | 5 11 2 2 | 101 152 | 65509 | -0.479992 |
| 1 1 6 5 | 5 11 1 2 | 116 152 | 65524 | 0.479993 |
| 6 3 3 5 | 1 8 1 2 | 40 104 | 82610 | 0.479993 |
| 7 1 2 7 | 6 7 1 1 | 30 126 | 84800 | 0.479997 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9602
Printed all single excitations greater than 0.004019
Printed all double excitations greater than 0.199960
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 173886
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 0.1577667180 4.2930507784
2 0.5068740947 13.7927457373
3 0.5329618551 14.5026298092
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -192.722616190776876
@@ 2 2 -192.373508814041230
@@ 2 3 -192.347421053622099
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2931 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8712 %
Double Excitation Contribution (+/-): 0.2688 % / 0.8600 %
||T1||/||T2|| : 9.3590
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 | 111 | | 0.988844 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 4 11 1 2 | 84 150 | (-) 21838 | 0.050861 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | (+) 21853 | -0.034137 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | (-) 21853 | 0.046638 |
| 1 1 6 5 | 5 11 1 2 | 116 152 | (-) 65524 | 0.022372 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.198868
Printed all double excitations greater than 0.021249
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7927 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0007 %
Double Excitation Contribution (+/-): 43.5425 % / 56.4567 %
||T1||/||T2|| : 0.0027
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | -0.001048 |
| 2 1 | 1 2 | 16 | | 0.000615 |
| 5 6 | 2 1 | 112 | | -0.001701 |
| 5 6 | 3 1 | 113 | | 0.000664 |
| 6 5 | 1 2 | 96 | | 0.000761 |
+-----------------------------------------------------------------------------+
| 2 1 5 5 | 5 11 2 2 | 101 152 | (-) 65509 | -0.546604 |
| 1 1 6 5 | 5 11 1 2 | 116 152 | (+) 65524 | -0.627024 |
| 1 1 6 5 | 5 11 1 2 | 116 152 | (-) 65524 | -0.237828 |
| 6 3 3 5 | 1 8 1 2 | 40 104 | (-) 82610 | 0.385507 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9472
Printed all single excitations greater than 0.000545
Printed all double excitations greater than 0.199999
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.5026 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0020 %
Double Excitation Contribution (+/-): 0.0245 % / 99.9735 %
||T1||/||T2|| : 0.0044
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 4 1 | 114 | | -0.002991 |
| 8 7 | 1 1 | 139 | | 0.002992 |
+-----------------------------------------------------------------------------+
| 2 1 5 5 | 5 11 2 2 | 101 152 | (-) 65509 | 0.476483 |
| 1 1 6 5 | 5 11 1 2 | 116 152 | (-) 65524 | -0.476484 |
| 6 3 3 5 | 1 8 1 2 | 40 104 | (-) 82610 | 0.476485 |
| 7 1 2 7 | 6 7 1 1 | 30 126 | (-) 84800 | 0.476483 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9530
Printed all single excitations greater than 0.000887
Printed all double excitations greater than 0.199998
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 87016
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 0.1733802427 4.7179163987
2 0.5569538109 15.1554841353
3 0.6564398088 17.8626358472
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -192.707002666047998
@@ 3 2 -192.323429097866892
@@ 3 3 -192.223943099982449
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7179 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7993 %
Double Excitation Contribution : 4.2007 %
||T1||/||T2|| : 4.7755
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 | 119 | | 0.975923 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 1 22 1 2 | 54 161 | 23414 | -0.089348 |
| 1 5 3 5 | 16 22 1 2 | 69 161 | 23429 | -0.123228 |
| 3 1 5 5 | 13 22 1 2 | 94 163 | 67108 | -0.054265 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.195754
Printed all double excitations greater than 0.040991
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1555 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0188 %
Double Excitation Contribution : 99.9812 %
||T1||/||T2|| : 0.0137
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 54 | | 0.005218 |
| 3 1 | 1 3 | 31 | | 0.003914 |
| 5 7 | 1 1 | 119 | | 0.011416 |
+-----------------------------------------------------------------------------+
| 5 1 3 5 | 26 22 1 2 | 79 163 | 67093 | 0.386789 |
| 3 1 5 5 | 13 22 1 2 | 94 163 | 67108 | -0.336905 |
| 8 1 1 6 | 6 15 3 1 | 22 126 | 84792 | -0.794888 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9461
Printed all single excitations greater than 0.002745
Printed all double excitations greater than 0.199981
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.8626 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0404 %
Double Excitation Contribution : 99.9596 %
||T1||/||T2|| : 0.0201
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 4 1 | 122 | | -0.014096 |
| 8 6 | 1 1 | 111 | | -0.014096 |
+-----------------------------------------------------------------------------+
| 5 1 3 5 | 26 22 1 2 | 79 163 | 67093 | 0.480018 |
| 3 1 5 5 | 13 22 1 2 | 94 163 | 67108 | -0.479953 |
| 7 2 2 5 | 8 8 1 2 | 32 104 | 82602 | 0.479996 |
| 8 1 1 6 | 6 15 3 1 | 22 126 | 84792 | 0.480007 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9602
Printed all single excitations greater than 0.004019
Printed all double excitations greater than 0.199960
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 173886
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 0.1577668408 4.2930541194
2 0.5068740976 13.7927458146
3 0.5538207301 15.0702286698
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -192.722616067998985
@@ 3 2 -192.373508811200793
@@ 3 3 -192.326562178667132
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2931 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8712 %
Double Excitation Contribution (+/-): 0.2688 % / 0.8600 %
||T1||/||T2|| : 9.3590
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 | 119 | | 0.988844 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 1 22 1 2 | 54 161 | (-) 23414 | 0.046638 |
| 1 5 3 5 | 16 22 1 2 | 69 161 | (-) 23429 | 0.050861 |
| 4 5 1 6 | 5 16 3 1 | 21 126 | (+) 41283 | 0.034138 |
| 5 1 3 5 | 26 22 1 2 | 79 163 | (-) 67093 | 0.022372 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.198868
Printed all double excitations greater than 0.021249
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7927 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0007 %
Double Excitation Contribution (+/-): 43.5425 % / 56.4567 %
||T1||/||T2|| : 0.0027
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 54 | | -0.001048 |
| 3 1 | 1 2 | 16 | | 0.000615 |
| 5 7 | 2 1 | 120 | | -0.001701 |
| 5 7 | 3 1 | 121 | | 0.000667 |
| 7 5 | 1 2 | 96 | | 0.000762 |
+-----------------------------------------------------------------------------+
| 5 1 3 5 | 26 22 1 2 | 79 163 | (-) 67093 | -0.237834 |
| 3 1 5 5 | 13 22 1 2 | 94 163 | (-) 67108 | -0.546596 |
| 8 1 1 6 | 6 15 3 1 | 22 126 | (+) 84792 | 0.627024 |
| 8 1 1 6 | 6 15 3 1 | 22 126 | (-) 84792 | 0.385513 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9472
Printed all single excitations greater than 0.000546
Printed all double excitations greater than 0.199999
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.0702 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7690 %
Double Excitation Contribution (+/-): 53.6163 % / 45.6148 %
||T1||/||T2|| : 0.0880
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 | 119 | | 0.058007 |
| 5 7 | 2 1 | 120 | | 0.064298 |
+-----------------------------------------------------------------------------+
| 3 1 5 5 | 13 22 1 2 | 94 163 | (-) 67108 | -0.529555 |
| 8 1 1 6 | 6 15 3 1 | 22 126 | (+) 84792 | -0.694829 |
| 8 1 1 6 | 6 15 3 1 | 22 126 | (-) 84792 | 0.328935 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9375
Printed all single excitations greater than 0.017538
Printed all double excitations greater than 0.199230
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 82232
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 0.5089933162 13.8504126878
2 0.5138002917 13.9812171437
3 0.5334909359 14.5170268305
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -192.371389592541419
@@ 4 2 -192.366582617090103
@@ 4 3 -192.346891972811761
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8504 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 53.2794 %
Double Excitation Contribution : 46.7206 %
||T1||/||T2|| : 1.0679
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 | 86 | | 0.514900 |
| 7 6 | 1 1 | 71 | | 0.514900 |
+-----------------------------------------------------------------------------+
| 4 1 6 6 | 1 9 1 1 | 112 120 | 58502 | 0.337162 |
| 7 1 2 5 | 5 27 1 1 | 29 141 | 76361 | -0.166786 |
| 6 1 3 5 | 5 27 1 1 | 44 141 | 76376 | -0.344475 |
| 8 2 1 6 | 6 3 2 1 | 14 171 | 79346 | -0.166786 |
| 2 2 7 6 | 14 2 1 1 | 99 170 | 79331 | -0.344475 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.145985
Printed all double excitations greater than 0.136705
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9812 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7421 %
Double Excitation Contribution : 9.2579 %
||T1||/||T2|| : 3.1307
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 | 86 | | -0.671871 |
| 7 6 | 1 1 | 71 | | 0.671871 |
+-----------------------------------------------------------------------------+
| 7 1 2 5 | 5 27 1 1 | 29 141 | 76361 | -0.132907 |
| 6 1 3 5 | 5 27 1 1 | 44 141 | 76376 | -0.132907 |
| 8 2 1 6 | 6 3 2 1 | 14 171 | 79346 | 0.132907 |
| 2 2 7 6 | 14 2 1 1 | 99 170 | 79331 | 0.132907 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.190517
Printed all double excitations greater than 0.060854
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.5170 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 29.7044 %
Double Excitation Contribution : 70.2956 %
||T1||/||T2|| : 0.6500
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 | 86 | | 0.384805 |
| 7 6 | 1 1 | 71 | | 0.384805 |
+-----------------------------------------------------------------------------+
| 4 1 6 6 | 1 9 1 1 | 112 120 | 58502 | -0.623695 |
| 6 1 3 5 | 5 27 1 1 | 44 141 | 76376 | 0.342350 |
| 2 2 7 6 | 14 2 1 1 | 99 170 | 79331 | 0.342350 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9589
Printed all single excitations greater than 0.109004
Printed all double excitations greater than 0.167685
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 164364
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 0.4881572740 13.2834351370
2 0.4940151005 13.4428347046
3 0.5155087238 14.0277059482
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -192.392225634779180
@@ 4 2 -192.386367808276674
@@ 4 3 -192.364874184908217
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2834 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 26.4952 %
Double Excitation Contribution (+/-): 0.1092 % / 73.3957 %
||T1||/||T2|| : 0.6004
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 | 86 | | -0.362630 |
| 7 6 | 1 1 | 71 | | 0.362630 |
+-----------------------------------------------------------------------------+
| 4 1 6 6 | 1 9 1 1 | 112 120 | (-) 58502 | 0.555667 |
| 6 1 3 5 | 5 27 1 1 | 44 141 | (-) 76376 | 0.414146 |
| 2 2 7 6 | 14 2 1 1 | 99 170 | (-) 79331 | -0.414146 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9565
Printed all single excitations greater than 0.102947
Printed all double excitations greater than 0.171470
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.4428 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5307 %
Double Excitation Contribution (+/-): 0.1154 % / 2.3539 %
||T1||/||T2|| : 6.2847
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 | 86 | | 0.696053 |
| 7 6 | 1 1 | 71 | | 0.696053 |
+-----------------------------------------------------------------------------+
| 6 1 3 5 | 5 27 1 1 | 44 141 | (-) 76376 | 0.092814 |
| 2 2 7 6 | 14 2 1 1 | 99 170 | (-) 79331 | 0.092814 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.197515
Printed all double excitations greater than 0.031428
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.0277 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5307 %
Double Excitation Contribution (+/-): 0.1229 % / 5.3464 %
||T1||/||T2|| : 4.1574
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 | 86 | | -0.685888 |
| 7 6 | 1 1 | 71 | | 0.685888 |
+-----------------------------------------------------------------------------+
| 4 1 6 6 | 1 9 1 1 | 112 120 | (-) 58502 | -0.184353 |
| 7 1 2 5 | 5 27 1 1 | 29 141 | (-) 76361 | 0.056500 |
| 8 2 1 6 | 6 3 2 1 | 14 171 | (-) 79346 | -0.056500 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.194454
Printed all double excitations greater than 0.046773
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 91836
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 0.1388122596 3.7772737294
2 0.1698907378 4.6229621412
3 0.6848486676 18.6356802184
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -192.741570649140272
@@ 5 2 -192.710492170910669
@@ 5 3 -192.195534241201614
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7773 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5729 %
Double Excitation Contribution : 3.4271 %
||T1||/||T2|| : 5.3084
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 | 169 | | 0.693440 |
| 3 7 | 1 1 | 184 | | -0.693439 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 169 | 33279 | -0.042093 |
| 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | -0.090507 |
| 2 7 6 7 | 15 1 1 1 | 183 183 | 36219 | 0.042093 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | 0.090507 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.196543
Printed all double excitations greater than 0.037025
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.6230 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2715 %
Double Excitation Contribution : 3.7285 %
||T1||/||T2|| : 5.0814
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 | 169 | | 0.692051 |
| 3 7 | 1 1 | 184 | | 0.692051 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 169 | 33279 | -0.060966 |
| 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | -0.087705 |
| 2 7 6 7 | 15 1 1 1 | 183 183 | 36219 | -0.060966 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | -0.087705 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.196236
Printed all double excitations greater than 0.038618
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.6357 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0463 %
Double Excitation Contribution : 99.9537 %
||T1||/||T2|| : 0.0215
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 142 | | -0.015115 |
| 2 6 | 1 1 | 169 | | 0.008830 |
| 3 7 | 1 1 | 184 | | 0.008833 |
| 5 1 | 1 3 | 57 | | -0.005686 |
+-----------------------------------------------------------------------------+
| 2 5 5 6 | 15 2 2 1 | 111 112 | 55323 | 0.598747 |
| 2 5 5 6 | 15 3 2 1 | 111 113 | 55469 | 0.312193 |
| 4 5 6 7 | 8 2 1 1 | 119 120 | 77815 | 0.598906 |
| 4 5 6 7 | 8 3 1 1 | 119 121 | 77961 | 0.312278 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9553
Printed all single excitations greater than 0.004302
Printed all double excitations greater than 0.199954
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 183474
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 0.1058732861 2.8809586660
2 0.1273390586 3.4650720474
3 0.6340467876 17.2532907445
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -192.774509622639556
@@ 5 2 -192.753043850192711
@@ 5 3 -192.246336121151899
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8810 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2385 %
Double Excitation Contribution (+/-): 0.2436 % / 0.5179 %
||T1||/||T2|| : 11.4160
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 | 169 | | 0.701025 |
| 3 7 | 1 1 | 184 | | 0.701025 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 169 | (+) 33279 | -0.026411 |
| 5 6 1 6 | 15 2 1 1 | 15 169 | (-) 33279 | 0.021566 |
| 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | 0.029071 |
| 2 7 6 7 | 15 1 1 1 | 183 183 | (-) 36219 | 0.021566 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | 0.029071 |
| 2 7 7 6 | 1 1 1 1 | 86 71 | (+) 88724 | 0.026411 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9934
Printed all single excitations greater than 0.199237
Printed all double excitations greater than 0.017452
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.4651 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1474 %
Double Excitation Contribution (+/-): 0.1639 % / 0.6886 %
||T1||/||T2|| : 10.7839
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 | 169 | | -0.702017 |
| 3 7 | 1 1 | 184 | | 0.702015 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 169 | (-) 33279 | -0.033520 |
| 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | -0.029175 |
| 2 7 6 7 | 15 1 1 1 | 183 183 | (-) 36219 | 0.033519 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | 0.029175 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9948
Printed all single excitations greater than 0.199146
Printed all double excitations greater than 0.018467
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.2533 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0584 %
Double Excitation Contribution (+/-): 0.0288 % / 99.9128 %
||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 | |
+=============================================================================+
| 1 5 | 1 2 | 142 | | 0.015847 |
| 1 5 | 2 2 | 143 | | 0.006214 |
| 2 6 | 1 1 | 169 | | -0.010029 |
| 3 7 | 1 1 | 184 | | -0.010024 |
| 5 1 | 1 3 | 57 | | -0.006379 |
+-----------------------------------------------------------------------------+
| 2 5 5 6 | 15 2 2 1 | 111 112 | (-) 55323 | 0.680445 |
| 4 5 6 7 | 8 2 1 1 | 119 120 | (-) 77815 | 0.680206 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.004834
Printed all double excitations greater than 0.199942
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 87016
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 0.1641170216 4.4658513314
2 0.3201859222 8.7127021483
3 0.6097492072 16.5921199487
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -192.716265887106971
@@ 6 2 -192.560196986528666
@@ 6 3 -192.270633701560456
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4659 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3268 %
Double Excitation Contribution : 3.6732 %
||T1||/||T2|| : 5.1210
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 | 112 | | 0.968611 |
+-----------------------------------------------------------------------------+
| 6 5 2 6 | 3 15 1 1 | 87 125 | 24639 | -0.062279 |
| 6 5 2 6 | 4 15 1 1 | 88 125 | 24640 | 0.039274 |
| 6 5 1 5 | 4 13 1 2 | 4 152 | 50958 | -0.070220 |
| 1 5 6 5 | 24 12 1 2 | 135 151 | 50943 | -0.100652 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.196292
Printed all double excitations greater than 0.038331
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7127 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2378 %
Double Excitation Contribution : 3.7622 %
||T1||/||T2|| : 5.0577
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 | 113 | | 0.967503 |
+-----------------------------------------------------------------------------+
| 6 5 2 6 | 3 15 1 1 | 87 125 | 24639 | 0.051960 |
| 6 5 2 6 | 15 26 1 1 | 99 136 | 26829 | 0.052644 |
| 6 5 1 5 | 10 14 3 2 | 40 153 | 51140 | -0.106305 |
| 5 5 2 5 | 10 14 1 2 | 55 153 | 51155 | -0.078607 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.196202
Printed all double excitations greater than 0.038793
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.5921 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2362 %
Double Excitation Contribution : 99.7638 %
||T1||/||T2|| : 0.0487
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 | 112 | | 0.046972 |
+-----------------------------------------------------------------------------+
| 6 5 2 6 | 3 15 1 1 | 87 125 | 24639 | 0.687618 |
| 7 7 2 5 | 15 9 1 2 | 39 104 | 82609 | 0.647770 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9458
Printed all single excitations greater than 0.009720
Printed all double excitations greater than 0.199764
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 173886
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 0.1439438971 3.9169126887
2 0.3146824745 8.5629457187
3 0.5861532457 15.9500411756
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -192.736439011651953
@@ 6 2 -192.565700434218400
@@ 6 3 -192.294229663019451
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9169 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0999 %
Double Excitation Contribution (+/-): 0.2015 % / 0.6986 %
||T1||/||T2|| : 10.4926
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 | 112 | | 0.983514 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 4 13 1 2 | 4 152 | (+) 50958 | -0.026535 |
| 6 5 1 5 | 4 13 1 2 | 4 152 | (-) 50958 | 0.036900 |
| 1 5 6 5 | 24 12 1 2 | 135 151 | (-) 50943 | 0.043345 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.199098
Printed all double excitations greater than 0.018975
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5629 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8030 %
Double Excitation Contribution (+/-): 0.3049 % / 0.8921 %
||T1||/||T2|| : 9.0853
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 | 113 | | 0.981558 |
+-----------------------------------------------------------------------------+
| 6 5 2 6 | 3 15 1 1 | 87 125 | (-) 24639 | 0.030063 |
| 6 5 2 6 | 15 26 1 1 | 99 136 | (-) 26829 | 0.028882 |
| 6 5 1 5 | 10 14 3 2 | 40 153 | (-) 51140 | 0.048317 |
| 5 5 2 5 | 10 14 1 2 | 55 153 | (+) 51155 | -0.031166 |
| 5 5 2 5 | 10 14 1 2 | 55 153 | (-) 51155 | 0.040501 |
| 7 7 2 5 | 15 9 1 2 | 39 104 | (+) 82609 | -0.028444 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.198799
Printed all double excitations greater than 0.021882
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9500 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2123 %
Double Excitation Contribution (+/-): 13.6414 % / 86.1463 %
||T1||/||T2|| : 0.0461
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 | 112 | | 0.043946 |
+-----------------------------------------------------------------------------+
| 6 5 2 6 | 3 15 1 1 | 87 125 | (-) 24639 | -0.483853 |
| 7 7 2 5 | 15 9 1 2 | 39 104 | (+) 82609 | -0.357749 |
| 7 7 2 5 | 15 9 1 2 | 39 104 | (-) 82609 | -0.726063 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9440
Printed all single excitations greater than 0.009215
Printed all double excitations greater than 0.199788
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 87016
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 0.1641170191 4.4658512632
2 0.3201859065 8.7127017212
3 0.6097490812 16.5921165202
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -192.716265889615585
@@ 7 2 -192.560197002223589
@@ 7 3 -192.270633827554860
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4659 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3268 %
Double Excitation Contribution : 3.6732 %
||T1||/||T2|| : 5.1210
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 | 120 | | 0.968611 |
+-----------------------------------------------------------------------------+
| 7 5 3 7 | 8 18 1 1 | 107 136 | 26837 | -0.062279 |
| 7 5 3 7 | 9 18 1 1 | 108 136 | 26838 | 0.039274 |
| 3 5 5 5 | 9 23 2 2 | 105 162 | 67119 | -0.070221 |
| 1 5 7 5 | 1 23 1 2 | 120 162 | 67134 | -0.100652 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.196292
Printed all double excitations greater than 0.038331
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7127 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2378 %
Double Excitation Contribution : 3.7622 %
||T1||/||T2|| : 5.0577
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 | 121 | | 0.967503 |
+-----------------------------------------------------------------------------+
| 6 5 2 7 | 11 7 1 1 | 95 125 | 24647 | 0.052644 |
| 7 5 3 7 | 8 18 1 1 | 107 136 | 26837 | 0.051960 |
| 7 5 1 5 | 10 25 1 2 | 10 164 | 67316 | -0.078609 |
| 7 5 1 5 | 10 25 2 2 | 25 164 | 67331 | -0.106304 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.196202
Printed all double excitations greater than 0.038793
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.5921 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2362 %
Double Excitation Contribution : 99.7638 %
||T1||/||T2|| : 0.0487
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 | 120 | | 0.046971 |
+-----------------------------------------------------------------------------+
| 7 5 3 7 | 8 18 1 1 | 107 136 | 26837 | 0.687617 |
| 8 5 1 6 | 5 16 3 1 | 21 126 | 84791 | 0.647771 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9458
Printed all single excitations greater than 0.009720
Printed all double excitations greater than 0.199764
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 173886
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 0.1439438967 3.9169126764
2 0.3146824748 8.5629457247
3 0.5861532458 15.9500411768
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -192.736439012103347
@@ 7 2 -192.565700434000235
@@ 7 3 -192.294229662974402
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9169 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0999 %
Double Excitation Contribution (+/-): 0.2015 % / 0.6986 %
||T1||/||T2|| : 10.4926
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 | 120 | | 0.983514 |
+-----------------------------------------------------------------------------+
| 2 7 5 6 | 9 7 1 1 | 90 77 | (+) 40094 | 0.026535 |
| 3 5 5 5 | 9 23 2 2 | 105 162 | (-) 67119 | 0.036900 |
| 1 5 7 5 | 1 23 1 2 | 120 162 | (-) 67134 | 0.043345 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.199098
Printed all double excitations greater than 0.018975
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5629 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8030 %
Double Excitation Contribution (+/-): 0.3049 % / 0.8921 %
||T1||/||T2|| : 9.0853
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 | 121 | | 0.981558 |
+-----------------------------------------------------------------------------+
| 6 5 2 7 | 11 7 1 1 | 95 125 | (+) 24647 | 0.028444 |
| 6 5 2 7 | 11 7 1 1 | 95 125 | (-) 24647 | 0.028882 |
| 7 5 3 7 | 8 18 1 1 | 107 136 | (-) 26837 | 0.030063 |
| 6 7 1 6 | 14 8 3 1 | 44 78 | (+) 40194 | 0.031166 |
| 7 5 1 5 | 10 25 1 2 | 10 164 | (-) 67316 | 0.040501 |
| 7 5 1 5 | 10 25 2 2 | 25 164 | (-) 67331 | 0.048317 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.198799
Printed all double excitations greater than 0.021882
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9500 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2123 %
Double Excitation Contribution (+/-): 13.6414 % / 86.1463 %
||T1||/||T2|| : 0.0461
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 | 120 | | 0.043946 |
+-----------------------------------------------------------------------------+
| 6 5 2 7 | 11 7 1 1 | 95 125 | (+) 24647 | 0.357749 |
| 7 5 3 7 | 8 18 1 1 | 107 136 | (-) 26837 | -0.483937 |
| 8 5 1 6 | 5 16 3 1 | 21 126 | (-) 84791 | -0.725979 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9440
Printed all single excitations greater than 0.009215
Printed all double excitations greater than 0.199788
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 82232
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 0.1388122597 3.7772737319
2 0.1442382778 3.9249231963
3 0.6369559906 17.3324541839
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -192.741570649049123
@@ 8 2 -192.736144630906011
@@ 8 3 -192.243426918195752
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7773 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5729 %
Double Excitation Contribution : 3.4271 %
||T1||/||T2|| : 5.3084
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 | 86 | | 0.693439 |
| 3 6 | 1 1 | 71 | | 0.693440 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | -0.072491 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | 76405 | -0.060109 |
| 8 6 1 6 | 5 3 2 1 | 13 170 | 79345 | -0.060108 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | -0.072491 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.196543
Printed all double excitations greater than 0.037025
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.9249 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9003 %
Double Excitation Contribution : 3.0997 %
||T1||/||T2|| : 5.5912
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 | 86 | | 0.694527 |
| 3 6 | 1 1 | 71 | | -0.694527 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | 0.072929 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | 76405 | 0.056311 |
| 8 6 1 6 | 5 3 2 1 | 13 170 | 79345 | -0.056311 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | -0.072929 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.196876
Printed all double excitations greater than 0.035212
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.3325 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1055 %
Double Excitation Contribution : 99.8945 %
||T1||/||T2|| : 0.0325
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 | 86 | | -0.022216 |
| 3 6 | 1 1 | 71 | | 0.022216 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 8 2 1 1 | 119 112 | 36125 | 0.684526 |
| 3 5 5 6 | 15 10 2 1 | 111 120 | 58601 | -0.684544 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.006495
Printed all double excitations greater than 0.199895
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 164364
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 0.1273390577 3.4650720253
2 0.1454230595 3.9571627453
3 0.6046339851 16.4529276753
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -192.753043851006453
@@ 8 2 -192.734959849242813
@@ 8 3 -192.275748923639867
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4651 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1474 %
Double Excitation Contribution (+/-): 0.1639 % / 0.6886 %
||T1||/||T2|| : 10.7839
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 | 86 | | 0.702016 |
| 3 6 | 1 1 | 71 | | 0.702016 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | 0.033427 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | 0.029267 |
| 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | 0.029267 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | 0.033427 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9948
Printed all single excitations greater than 0.199146
Printed all double excitations greater than 0.018467
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.9572 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0314 %
Double Excitation Contribution (+/-): 0.1872 % / 0.7814 %
||T1||/||T2|| : 10.1115
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 | 86 | | -0.702183 |
| 3 6 | 1 1 | 71 | | 0.702183 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | 0.033244 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | 0.030834 |
| 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | -0.030834 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | -0.033244 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9951
Printed all single excitations greater than 0.199029
Printed all double excitations greater than 0.019683
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.4529 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1370 %
Double Excitation Contribution (+/-): 98.3891 % / 1.4738 %
||T1||/||T2|| : 0.0370
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 | 86 | | -0.025809 |
| 3 6 | 1 1 | 71 | | 0.025809 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 8 2 1 1 | 119 112 | (+) 36125 | 0.960943 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9616
Printed all single excitations greater than 0.007404
Printed all double excitations greater than 0.199863
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 197
Number of t2 amplitudes : 92228
Total number of amplitudes in ccsd : 92425
Iter. 1: Coupled cluster RSTAR energy : -192.8803829087540009
Iter. 1: Coupled cluster CC3 energy : -192.8944133888839190
Iter. 2: Coupled cluster CC3 energy : -192.8940864580544314
Iter. 3: Coupled cluster CC3 energy : -192.8945714160491605
Iter. 4: Coupled cluster CC3 energy : -192.8946862189751243
Iter. 5: Coupled cluster CC3 energy : -192.8946260218361601
Iter. 6: Coupled cluster CC3 energy : -192.8946382830345385
Iter. 7: Coupled cluster CC3 energy : -192.8946387062603662
Iter. 8: Coupled cluster CC3 energy : -192.8946376898989001
Iter. 9: Coupled cluster CC3 energy : -192.8946379036895564
Iter. 10: Coupled cluster CC3 energy : -192.8946377991418331
Iter. 11: Coupled cluster CC3 energy : -192.8946378354686146
Iter. 12: Coupled cluster CC3 energy : -192.8946378435900044
CC3 energy converged to within 0.10D-07 is -192.894637843590
Final 2-norm of the CC vector function: 2.66264656D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -192.2530105545
Total RSTAR energy: -192.8803829088
Total CC3 energy: -192.8946378436
+--------------------------------------------+
! 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: 92425
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= 0.533491
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3177508696 8.6464409959
2 0.3220658129 8.7638565764
3 0.3701693439 10.0728202406
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -192.576886973984301
@@ 1 2 -192.572572030665214
@@ 1 3 -192.524468499653324
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6464 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0074 %
Double Excitation Contribution : 99.9926 %
||T1||/||T2|| : 0.0086
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 168 | | -0.005252 |
| 6 6 | 3 1 | 170 | | -0.002101 |
| 7 7 | 1 1 | 183 | | -0.005252 |
| 7 7 | 3 1 | 185 | | -0.002101 |
+-----------------------------------------------------------------------------+
| 2 2 6 6 | 1 1 1 1 | 169 169 | 60380 | 0.352883 |
| 3 3 7 7 | 1 1 1 1 | 184 184 | 63035 | 0.352883 |
| 2 3 7 6 | 1 1 1 1 | 86 71 | 90904 | 0.784553 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9299
Printed all single excitations greater than 0.002000
Printed all double excitations greater than 0.199993
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7639 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6107 %
Double Excitation Contribution : 99.3893 %
||T1||/||T2|| : 0.0784
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 168 | | 0.054588 |
| 7 7 | 1 1 | 183 | | -0.054588 |
+-----------------------------------------------------------------------------+
| 2 2 6 6 | 1 1 1 1 | 169 169 | 60380 | -0.392496 |
| 3 3 7 7 | 1 1 1 1 | 184 184 | 63035 | 0.392496 |
| 1 1 6 6 | 1 1 1 1 | 112 112 | 72044 | 0.458980 |
| 1 1 6 6 | 2 1 1 1 | 113 112 | 72156 | 0.224421 |
| 1 1 7 7 | 1 1 1 1 | 120 120 | 83707 | -0.458980 |
| 1 1 7 7 | 2 1 1 1 | 121 120 | 83827 | -0.224421 |
| 3 3 6 6 | 1 1 1 1 | 71 71 | 89734 | -0.243424 |
| 2 2 7 7 | 1 1 1 1 | 86 86 | 90919 | 0.243424 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.015629
Printed all double excitations greater than 0.199388
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0728 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3650 %
Double Excitation Contribution : 99.6350 %
||T1||/||T2|| : 0.0605
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 168 | | -0.040992 |
| 7 7 | 1 1 | 183 | | -0.040992 |
+-----------------------------------------------------------------------------+
| 2 2 6 6 | 1 1 1 1 | 169 169 | 60380 | 0.277761 |
| 3 2 7 6 | 1 1 1 1 | 184 169 | 63020 | 0.297971 |
| 3 3 7 7 | 1 1 1 1 | 184 184 | 63035 | 0.277761 |
| 1 1 6 6 | 1 1 1 1 | 112 112 | 72044 | -0.446586 |
| 1 1 6 6 | 2 1 1 1 | 113 112 | 72156 | -0.208555 |
| 1 1 7 7 | 1 1 1 1 | 120 120 | 83707 | -0.446586 |
| 1 1 7 7 | 2 1 1 1 | 121 120 | 83827 | -0.208555 |
| 3 3 6 6 | 1 1 1 1 | 71 71 | 89734 | 0.268802 |
| 2 3 7 6 | 1 1 1 1 | 86 71 | 90904 | -0.280052 |
| 2 2 7 7 | 1 1 1 1 | 86 86 | 90919 | 0.268802 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.012084
Printed all double excitations greater than 0.199635
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= 0.370169
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.329123 8.955881
2 0.332813 9.056299
3 0.381535 10.382093
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= 0.381535
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.328393 8.936015
2 0.332118 9.037393
3 0.380803 10.362167
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= 0.380803
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.328437 8.937215
2 0.332160 9.038546
3 0.380847 10.363362
Converged root to diff. -0.000044 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -192.513791299290546
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9372 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0129 %
Double Excitation Contribution : 99.9871 %
||T1||/||T2|| : 0.0113
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 168 | | -0.007347 |
| 7 7 | 1 1 | 183 | | -0.007347 |
+-----------------------------------------------------------------------------+
| 2 2 6 6 | 1 1 1 1 | 169 169 | 60380 | 0.361342 |
| 3 3 7 7 | 1 1 1 1 | 184 184 | 63035 | 0.361342 |
| 2 3 7 6 | 1 1 1 1 | 86 71 | 90904 | 0.772784 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9265
Printed all single excitations greater than 0.002268
Printed all double excitations greater than 0.199987
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0385 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6587 %
Double Excitation Contribution : 99.3413 %
||T1||/||T2|| : 0.0814
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 168 | | 0.056715 |
| 7 7 | 1 1 | 183 | | -0.056715 |
+-----------------------------------------------------------------------------+
| 2 2 6 6 | 1 1 1 1 | 169 169 | 60380 | -0.392501 |
| 3 3 7 7 | 1 1 1 1 | 184 184 | 63035 | 0.392501 |
| 1 1 6 6 | 1 1 1 1 | 112 112 | 72044 | 0.457739 |
| 1 1 6 6 | 2 1 1 1 | 113 112 | 72156 | 0.226857 |
| 1 1 7 7 | 1 1 1 1 | 120 120 | 83707 | -0.457739 |
| 1 1 7 7 | 2 1 1 1 | 121 120 | 83827 | -0.226857 |
| 3 3 6 6 | 1 1 1 1 | 71 71 | 89734 | -0.241817 |
| 2 2 7 7 | 1 1 1 1 | 86 86 | 90919 | 0.241817 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.016232
Printed all double excitations greater than 0.199340
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.3634 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3494 %
Double Excitation Contribution : 99.6506 %
||T1||/||T2|| : 0.0592
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 168 | | -0.040067 |
| 7 7 | 1 1 | 183 | | -0.040067 |
+-----------------------------------------------------------------------------+
| 2 2 6 6 | 1 1 1 1 | 169 169 | 60380 | 0.256935 |
| 3 2 7 6 | 1 1 1 1 | 184 169 | 63020 | 0.267870 |
| 3 3 7 7 | 1 1 1 1 | 184 184 | 63035 | 0.256935 |
| 1 1 6 6 | 1 1 1 1 | 112 112 | 72044 | -0.448900 |
| 1 1 6 6 | 2 1 1 1 | 113 112 | 72156 | -0.209589 |
| 1 1 7 7 | 1 1 1 1 | 120 120 | 83707 | -0.448900 |
| 1 1 7 7 | 2 1 1 1 | 121 120 | 83827 | -0.209589 |
| 3 3 6 6 | 1 1 1 1 | 71 71 | 89734 | 0.280340 |
| 2 3 7 6 | 1 1 1 1 | 86 71 | 90904 | -0.314678 |
| 2 2 7 7 | 1 1 1 1 | 86 86 | 90919 | 0.280340 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.011821
Printed all double excitations greater than 0.199650
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= 0.332160
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.331508 9.020789
2 0.335090 9.118252
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= 0.335090
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.331327 9.015859
2 0.334917 9.113557
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= 0.334917
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.331336 9.016124
2 0.334927 9.113818
Converged root to diff. -0.000010 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -192.559711183503822
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0161 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0147 %
Double Excitation Contribution : 99.9853 %
||T1||/||T2|| : 0.0121
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 168 | | -0.007923 |
| 7 7 | 1 1 | 183 | | -0.007923 |
+-----------------------------------------------------------------------------+
| 2 2 6 6 | 1 1 1 1 | 169 169 | 60380 | 0.363478 |
| 3 3 7 7 | 1 1 1 1 | 184 184 | 63035 | 0.363478 |
| 2 3 7 6 | 1 1 1 1 | 86 71 | 90904 | 0.769539 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9255
Printed all single excitations greater than 0.002424
Printed all double excitations greater than 0.199985
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1138 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6730 %
Double Excitation Contribution : 99.3270 %
||T1||/||T2|| : 0.0823
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 168 | | 0.057334 |
| 7 7 | 1 1 | 183 | | -0.057334 |
+-----------------------------------------------------------------------------+
| 2 2 6 6 | 1 1 1 1 | 169 169 | 60380 | -0.392385 |
| 3 3 7 7 | 1 1 1 1 | 184 184 | 63035 | 0.392385 |
| 1 1 6 6 | 1 1 1 1 | 112 112 | 72044 | 0.457469 |
| 1 1 6 6 | 2 1 1 1 | 113 112 | 72156 | 0.227493 |
| 1 1 7 7 | 1 1 1 1 | 120 120 | 83707 | -0.457469 |
| 1 1 7 7 | 2 1 1 1 | 121 120 | 83827 | -0.227493 |
| 3 3 6 6 | 1 1 1 1 | 71 71 | 89734 | -0.241422 |
| 2 2 7 7 | 1 1 1 1 | 86 86 | 90919 | 0.241422 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.016407
Printed all double excitations greater than 0.199326
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.331336
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.331547 9.021848
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.331547
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.331535 9.021526
Converged root to diff. 0.000012 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -192.563102856147907
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0215 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0147 %
Double Excitation Contribution : 99.9853 %
||T1||/||T2|| : 0.0121
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 168 | | -0.007928 |
| 7 7 | 1 1 | 183 | | -0.007928 |
+-----------------------------------------------------------------------------+
| 2 2 6 6 | 1 1 1 1 | 169 169 | 60380 | 0.363495 |
| 3 3 7 7 | 1 1 1 1 | 184 184 | 63035 | 0.363495 |
| 2 3 7 6 | 1 1 1 1 | 86 71 | 90904 | 0.769505 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9255
Printed all single excitations greater than 0.002425
Printed all double excitations greater than 0.199985
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 184653
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= 0.541338
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3284558871 8.9377393403
2 0.3337861676 9.0827836499
3 0.3632833365 9.8854424466
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -192.566181956475987
@@ 1 2 -192.560851676014153
@@ 1 3 -192.531354507090640
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9377 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.3978 %
Double Excitation Contribution (+/-): 95.4448 % / 0.1575 %
||T1||/||T2|| : 0.2145
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 168 | | -0.146651 |
| 7 7 | 1 1 | 183 | | -0.146651 |
+-----------------------------------------------------------------------------+
| 3 2 7 6 | 1 1 1 1 | 184 169 | (+) 63020 | 0.968150 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.041942
Printed all double excitations greater than 0.195553
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0828 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7896 %
Double Excitation Contribution (+/-): 0.0114 % / 99.1990 %
||T1||/||T2|| : 0.0892
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 168 | | -0.062283 |
| 7 7 | 1 1 | 183 | | 0.062283 |
+-----------------------------------------------------------------------------+
| 2 3 7 6 | 1 1 1 1 | 86 71 | (-) 90904 | 0.967990 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.017772
Printed all double excitations greater than 0.199209
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.8854 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.0745 %
Double Excitation Contribution (+/-): 0.1210 % / 92.8046 %
||T1||/||T2|| : 0.2759
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 168 | | -0.186683 |
| 7 7 | 1 1 | 183 | | 0.186683 |
+-----------------------------------------------------------------------------+
| 3 2 7 6 | 1 1 1 1 | 184 169 | (-) 63020 | 0.938851 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.053196
Printed all double excitations greater than 0.192796
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= 0.363283
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.343389 9.344099
2 0.346112 9.418175
3 0.376880 10.255414
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= 0.376880
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.342343 9.315637
2 0.345243 9.394548
3 0.375926 10.229459
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= 0.375926
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.342415 9.317578
2 0.345304 9.396208
3 0.375989 10.231195
Converged root to diff. -0.000064 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -192.518648350817529
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3176 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.1446 %
Double Excitation Contribution (+/-): 94.6949 % / 0.1604 %
||T1||/||T2|| : 0.2329
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 168 | | -0.158680 |
| 7 7 | 1 1 | 183 | | -0.158680 |
+-----------------------------------------------------------------------------+
| 3 2 7 6 | 1 1 1 1 | 184 169 | (+) 63020 | 0.963897 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.045363
Printed all double excitations greater than 0.194787
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3962 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7955 %
Double Excitation Contribution (+/-): 0.0107 % / 99.1938 %
||T1||/||T2|| : 0.0895
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 168 | | -0.062531 |
| 7 7 | 1 1 | 183 | | 0.062531 |
+-----------------------------------------------------------------------------+
| 2 3 7 6 | 1 1 1 1 | 86 71 | (-) 90904 | 0.969664 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.017838
Printed all double excitations greater than 0.199203
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.2312 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.2517 %
Double Excitation Contribution (+/-): 0.1241 % / 91.6241 %
||T1||/||T2|| : 0.2999
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 168 | | -0.201687 |
| 7 7 | 1 1 | 183 | | 0.201687 |
+-----------------------------------------------------------------------------+
| 3 2 7 6 | 1 1 1 1 | 184 169 | (-) 63020 | 0.934439 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.057452
Printed all double excitations greater than 0.191571
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= 0.345304
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.344751 9.381160
2 0.347243 9.448972
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= 0.347243
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.344611 9.377334
2 0.347123 9.445689
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= 0.347123
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.344619 9.377572
2 0.347130 9.445894
Converged root to diff. -0.000008 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -192.547507632453204
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3776 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.2962 %
Double Excitation Contribution (+/-): 94.5428 % / 0.1610 %
||T1||/||T2|| : 0.2365
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 168 | | -0.161013 |
| 7 7 | 1 1 | 183 | | -0.161013 |
+-----------------------------------------------------------------------------+
| 3 2 7 6 | 1 1 1 1 | 184 169 | (+) 63020 | 0.963046 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.046027
Printed all double excitations greater than 0.194632
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4459 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7992 %
Double Excitation Contribution (+/-): 0.0106 % / 99.1902 %
||T1||/||T2|| : 0.0898
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 168 | | -0.062679 |
| 7 7 | 1 1 | 183 | | 0.062679 |
+-----------------------------------------------------------------------------+
| 2 3 7 6 | 1 1 1 1 | 86 71 | (-) 90904 | 0.969870 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.017879
Printed all double excitations greater than 0.199199
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.344619
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.344801 9.382510
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.344801
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.344788 9.382152
Converged root to diff. 0.000013 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -192.549850074818011
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3822 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.2962 %
Double Excitation Contribution (+/-): 94.5428 % / 0.1610 %
||T1||/||T2|| : 0.2365
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 168 | | -0.161013 |
| 7 7 | 1 1 | 183 | | -0.161013 |
+-----------------------------------------------------------------------------+
| 3 2 7 6 | 1 1 1 1 | 184 169 | (+) 63020 | 0.963046 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.046027
Printed all double excitations greater than 0.194632
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 87016
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= 0.656440
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1705867470 4.6419015143
2 0.3167870487 8.6202140947
3 0.4373657810 11.9013283081
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -192.724051096569241
@@ 2 2 -192.577850794899575
@@ 2 3 -192.457272062553699
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6419 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6375 %
Double Excitation Contribution : 7.3625 %
||T1||/||T2|| : 3.5472
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 111 | | 0.959383 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 4 11 1 2 | 84 150 | 21838 | -0.153465 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | 21853 | -0.118227 |
| 2 1 5 5 | 5 11 2 2 | 101 152 | 65509 | -0.097557 |
| 1 1 6 5 | 5 11 1 2 | 116 152 | 65524 | -0.086969 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.192497
Printed all double excitations greater than 0.054268
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6202 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6986 %
Double Excitation Contribution : 99.3014 %
||T1||/||T2|| : 0.0839
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 111 | | 0.083205 |
+-----------------------------------------------------------------------------+
| 1 1 6 5 | 5 11 1 2 | 116 152 | 65524 | 0.534871 |
| 6 3 3 5 | 1 8 1 2 | 40 104 | 82610 | -0.776244 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9463
Printed all single excitations greater than 0.016716
Printed all double excitations greater than 0.199300
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.9013 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0295 %
Double Excitation Contribution : 99.9705 %
||T1||/||T2|| : 0.0172
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 4 1 | 114 | | 0.012026 |
| 8 7 | 1 1 | 139 | | -0.012026 |
+-----------------------------------------------------------------------------+
| 2 1 5 5 | 5 11 2 2 | 101 152 | 65509 | -0.482983 |
| 1 1 6 5 | 5 11 1 2 | 116 152 | 65524 | 0.482983 |
| 6 3 3 5 | 1 8 1 2 | 40 104 | 82610 | 0.482983 |
| 7 1 2 7 | 6 7 1 1 | 30 126 | 84800 | 0.482984 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.003433
Printed all double excitations greater than 0.199971
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= 0.437366
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.170636 4.643240
2 0.336712 9.162396
3 0.453741 12.346919
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= 0.453741
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.170634 4.643194
2 0.335384 9.126261
3 0.452636 12.316859
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= 0.452636
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.170633 4.643153
2 0.335471 9.128635
3 0.452711 12.318902
Converged root to diff. -0.000075 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -192.441926526787711
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6432 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0832 %
Double Excitation Contribution : 6.9168 %
||T1||/||T2|| : 3.6684
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 | 111 | | 0.961724 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 4 11 1 2 | 84 150 | 21838 | -0.150838 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | 21853 | -0.115269 |
| 2 1 5 5 | 5 11 2 2 | 101 152 | 65509 | -0.091817 |
| 1 1 6 5 | 5 11 1 2 | 116 152 | 65524 | -0.078216 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.192959
Printed all double excitations greater than 0.052600
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1286 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4666 %
Double Excitation Contribution : 99.5334 %
||T1||/||T2|| : 0.0685
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 | 111 | | 0.067864 |
+-----------------------------------------------------------------------------+
| 2 1 5 5 | 5 11 2 2 | 101 152 | 65509 | -0.206563 |
| 1 1 6 5 | 5 11 1 2 | 116 152 | 65524 | 0.519423 |
| 6 3 3 5 | 1 8 1 2 | 40 104 | 82610 | -0.780818 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.013662
Printed all double excitations greater than 0.199533
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.3189 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0301 %
Double Excitation Contribution : 99.9699 %
||T1||/||T2|| : 0.0173
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 4 1 | 114 | | 0.012147 |
| 8 7 | 1 1 | 139 | | -0.012147 |
+-----------------------------------------------------------------------------+
| 2 1 5 5 | 5 11 2 2 | 101 152 | 65509 | -0.482841 |
| 1 1 6 5 | 5 11 1 2 | 116 152 | 65524 | 0.482841 |
| 6 3 3 5 | 1 8 1 2 | 40 104 | 82610 | 0.482841 |
| 7 1 2 7 | 6 7 1 1 | 30 126 | 84800 | 0.482841 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.003467
Printed all double excitations greater than 0.199970
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= 0.335471
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.170644 4.643461
2 0.344513 9.374684
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= 0.344513
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.170644 4.643468
2 0.343854 9.356736
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= 0.343854
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.170643 4.643445
2 0.343900 9.358007
Converged root to diff. -0.000047 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -192.550737393975282
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6434 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2649 %
Double Excitation Contribution : 6.7351 %
||T1||/||T2|| : 3.7212
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 | 111 | | 0.962678 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 4 11 1 2 | 84 150 | 21838 | -0.149637 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | 21853 | -0.113938 |
| 2 1 5 5 | 5 11 2 2 | 101 152 | 65509 | -0.089390 |
| 1 1 6 5 | 5 11 1 2 | 116 152 | 65524 | -0.074830 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.193147
Printed all double excitations greater than 0.051904
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3580 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3912 %
Double Excitation Contribution : 99.6088 %
||T1||/||T2|| : 0.0627
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 | 111 | | 0.062066 |
+-----------------------------------------------------------------------------+
| 2 1 5 5 | 5 11 2 2 | 101 152 | 65509 | -0.213529 |
| 1 1 6 5 | 5 11 1 2 | 116 152 | 65524 | 0.512356 |
| 6 3 3 5 | 1 8 1 2 | 40 104 | 82610 | -0.782588 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9615
Printed all single excitations greater than 0.012509
Printed all double excitations greater than 0.199608
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.170643
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.170649 4.643586
Converged root to diff. -0.000005 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -192.723989208193558
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6436 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5001 %
Double Excitation Contribution : 6.4999 %
||T1||/||T2|| : 3.7927
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 | 111 | | 0.963913 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 4 11 1 2 | 84 150 | 21838 | -0.147948 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | 21853 | -0.112106 |
| 2 1 5 5 | 5 11 2 2 | 101 152 | 65509 | -0.086177 |
| 1 1 6 5 | 5 11 1 2 | 116 152 | 65524 | -0.070608 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.193391
Printed all double excitations greater than 0.050990
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 173886
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= 0.532962
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1571494528 4.2762541396
2 0.3007426603 8.1836240785
3 0.3306647142 8.9978445827
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -192.737488390751793
@@ 2 2 -192.593895183262674
@@ 2 3 -192.563973129393844
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2763 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9896 %
Double Excitation Contribution (+/-): 0.5195 % / 1.4908 %
||T1||/||T2|| : 6.9815
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 111 | | 0.984188 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 4 11 1 2 | 84 150 | (-) 21838 | 0.064834 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | (+) 21853 | -0.046192 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | (-) 21853 | 0.060250 |
| 2 1 5 5 | 5 11 2 2 | 101 152 | (-) 65509 | 0.029052 |
| 1 1 6 5 | 5 11 1 2 | 116 152 | (+) 65524 | -0.036466 |
| 1 1 6 5 | 5 11 1 2 | 116 152 | (-) 65524 | 0.044979 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.197979
Printed all double excitations greater than 0.028358
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1836 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2212 %
Double Excitation Contribution (+/-): 71.5886 % / 28.1902 %
||T1||/||T2|| : 0.0471
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 | 111 | | -0.046498 |
+-----------------------------------------------------------------------------+
| 2 1 5 5 | 5 11 2 2 | 101 152 | (-) 65509 | -0.372465 |
| 1 1 6 5 | 5 11 1 2 | 116 152 | (+) 65524 | -0.817196 |
| 1 1 6 5 | 5 11 1 2 | 116 152 | (-) 65524 | -0.204240 |
| 6 3 3 5 | 1 8 1 2 | 40 104 | (-) 82610 | 0.266218 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9598
Printed all single excitations greater than 0.009406
Printed all double excitations greater than 0.199779
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9978 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0021 %
Double Excitation Contribution (+/-): 0.0138 % / 99.9841 %
||T1||/||T2|| : 0.0046
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 4 1 | 114 | | -0.003188 |
| 8 7 | 1 1 | 139 | | 0.003188 |
+-----------------------------------------------------------------------------+
| 2 1 5 5 | 5 11 2 2 | 101 152 | (-) 65509 | 0.482698 |
| 1 1 6 5 | 5 11 1 2 | 116 152 | (-) 65524 | -0.482698 |
| 6 3 3 5 | 1 8 1 2 | 40 104 | (-) 82610 | 0.482698 |
| 7 1 2 7 | 6 7 1 1 | 30 126 | (-) 84800 | 0.482698 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.000920
Printed all double excitations greater than 0.199998
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= 0.330665
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.156987 4.271826
2 0.314814 8.566522
3 0.343662 9.351519
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= 0.343662
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.156995 4.272054
2 0.313991 8.544140
3 0.342897 9.330697
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= 0.342897
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.156991 4.271952
2 0.314040 8.545464
3 0.342942 9.331928
Converged root to diff. -0.000045 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -192.551695775353664
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2720 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1069 %
Double Excitation Contribution (+/-): 0.4794 % / 1.4137 %
||T1||/||T2|| : 7.1988
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 | 111 | | 0.984804 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 4 11 1 2 | 84 150 | (-) 21838 | 0.063643 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | (+) 21853 | -0.044992 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | (-) 21853 | 0.059119 |
| 1 1 6 5 | 5 11 1 2 | 116 152 | (+) 65524 | -0.032710 |
| 1 1 6 5 | 5 11 1 2 | 116 152 | (-) 65524 | 0.042014 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.198098
Printed all double excitations greater than 0.027518
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5455 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1452 %
Double Excitation Contribution (+/-): 68.5913 % / 31.2635 %
||T1||/||T2|| : 0.0381
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 | 111 | | -0.037471 |
+-----------------------------------------------------------------------------+
| 2 1 5 5 | 5 11 2 2 | 101 152 | (-) 65509 | -0.392550 |
| 1 1 6 5 | 5 11 1 2 | 116 152 | (+) 65524 | -0.798435 |
| 1 1 6 5 | 5 11 1 2 | 116 152 | (-) 65524 | -0.210303 |
| 6 3 3 5 | 1 8 1 2 | 40 104 | (-) 82610 | 0.283074 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9578
Printed all single excitations greater than 0.007621
Printed all double excitations greater than 0.199855
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3319 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0021 %
Double Excitation Contribution (+/-): 0.0146 % / 99.9834 %
||T1||/||T2|| : 0.0046
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 4 1 | 114 | | -0.003154 |
| 8 7 | 1 1 | 139 | | 0.003154 |
+-----------------------------------------------------------------------------+
| 2 1 5 5 | 5 11 2 2 | 101 152 | (-) 65509 | 0.481995 |
| 1 1 6 5 | 5 11 1 2 | 116 152 | (-) 65524 | -0.481995 |
| 6 3 3 5 | 1 8 1 2 | 40 104 | (-) 82610 | 0.481995 |
| 7 1 2 7 | 6 7 1 1 | 30 126 | (-) 84800 | 0.481995 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.000911
Printed all double excitations greater than 0.199998
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= 0.314040
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.156976 4.271544
2 0.315852 8.594762
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= 0.315852
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.156985 4.271779
2 0.315739 8.591708
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= 0.315739
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.156984 4.271764
2 0.315746 8.591897
Converged root to diff. -0.000007 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -192.578891415030881
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2718 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1207 %
Double Excitation Contribution (+/-): 0.4746 % / 1.4047 %
||T1||/||T2|| : 7.2258
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 | 111 | | 0.984879 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 4 11 1 2 | 84 150 | (-) 21838 | 0.063472 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | (+) 21853 | -0.044822 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | (-) 21853 | 0.058940 |
| 1 1 6 5 | 5 11 1 2 | 116 152 | (+) 65524 | -0.032275 |
| 1 1 6 5 | 5 11 1 2 | 116 152 | (-) 65524 | 0.041733 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.198112
Printed all double excitations greater than 0.027417
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5919 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1372 %
Double Excitation Contribution (+/-): 68.1846 % / 31.6782 %
||T1||/||T2|| : 0.0371
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 | 111 | | -0.036393 |
+-----------------------------------------------------------------------------+
| 2 1 5 5 | 5 11 2 2 | 101 152 | (-) 65509 | -0.395286 |
| 1 1 6 5 | 5 11 1 2 | 116 152 | (+) 65524 | -0.795862 |
| 1 1 6 5 | 5 11 1 2 | 116 152 | (-) 65524 | -0.211031 |
| 6 3 3 5 | 1 8 1 2 | 40 104 | (-) 82610 | 0.285229 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9575
Printed all single excitations greater than 0.007408
Printed all double excitations greater than 0.199863
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.156984
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.156864 4.268500
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.156864
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.156864 4.268486
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -192.737773865682527
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2685 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1897 %
Double Excitation Contribution (+/-): 0.4524 % / 1.3579 %
||T1||/||T2|| : 7.3647
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 | 111 | | 0.985245 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 4 11 1 2 | 84 150 | (-) 21838 | 0.062684 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | (+) 21853 | -0.044037 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | (-) 21853 | 0.058190 |
| 1 1 6 5 | 5 11 1 2 | 116 152 | (+) 65524 | -0.030209 |
| 1 1 6 5 | 5 11 1 2 | 116 152 | (-) 65524 | 0.039925 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.198181
Printed all double excitations greater than 0.026910
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 87016
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= 0.656440
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1705867470 4.6419015144
2 0.3167870487 8.6202140944
3 0.4373657810 11.9013283078
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -192.724051096564182
@@ 3 2 -192.577850794910205
@@ 3 3 -192.457272062563817
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6419 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6375 %
Double Excitation Contribution : 7.3625 %
||T1||/||T2|| : 3.5472
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 119 | | 0.959383 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 1 22 1 2 | 54 161 | 23414 | -0.118227 |
| 1 5 3 5 | 16 22 1 2 | 69 161 | 23429 | -0.153465 |
| 5 1 3 5 | 26 22 1 2 | 79 163 | 67093 | -0.086969 |
| 3 1 5 5 | 13 22 1 2 | 94 163 | 67108 | -0.097557 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.192497
Printed all double excitations greater than 0.054268
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6202 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6986 %
Double Excitation Contribution : 99.3014 %
||T1||/||T2|| : 0.0839
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 119 | | 0.083205 |
+-----------------------------------------------------------------------------+
| 5 1 3 5 | 26 22 1 2 | 79 163 | 67093 | 0.534871 |
| 8 1 1 6 | 6 15 3 1 | 22 126 | 84792 | -0.776244 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9463
Printed all single excitations greater than 0.016716
Printed all double excitations greater than 0.199300
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.9013 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0295 %
Double Excitation Contribution : 99.9705 %
||T1||/||T2|| : 0.0172
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 4 1 | 122 | | -0.012026 |
| 8 6 | 1 1 | 111 | | -0.012026 |
+-----------------------------------------------------------------------------+
| 5 1 3 5 | 26 22 1 2 | 79 163 | 67093 | 0.482983 |
| 3 1 5 5 | 13 22 1 2 | 94 163 | 67108 | -0.482981 |
| 7 2 2 5 | 8 8 1 2 | 32 104 | 82602 | 0.482985 |
| 8 1 1 6 | 6 15 3 1 | 22 126 | 84792 | 0.482983 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.003433
Printed all double excitations greater than 0.199971
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= 0.437366
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.170636 4.643240
2 0.336712 9.162396
3 0.453741 12.346919
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= 0.453741
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.170634 4.643194
2 0.335384 9.126261
3 0.452636 12.316859
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= 0.452636
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.170633 4.643153
2 0.335471 9.128635
3 0.452711 12.318902
Converged root to diff. -0.000075 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -192.441926526787483
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6432 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0832 %
Double Excitation Contribution : 6.9168 %
||T1||/||T2|| : 3.6684
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 | 119 | | 0.961724 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 1 22 1 2 | 54 161 | 23414 | -0.115269 |
| 1 5 3 5 | 16 22 1 2 | 69 161 | 23429 | -0.150838 |
| 5 1 3 5 | 26 22 1 2 | 79 163 | 67093 | -0.078216 |
| 3 1 5 5 | 13 22 1 2 | 94 163 | 67108 | -0.091817 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.192959
Printed all double excitations greater than 0.052600
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1286 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4666 %
Double Excitation Contribution : 99.5334 %
||T1||/||T2|| : 0.0685
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 | 119 | | 0.067864 |
+-----------------------------------------------------------------------------+
| 5 1 3 5 | 26 22 1 2 | 79 163 | 67093 | 0.519423 |
| 3 1 5 5 | 13 22 1 2 | 94 163 | 67108 | -0.206563 |
| 8 1 1 6 | 6 15 3 1 | 22 126 | 84792 | -0.780818 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.013662
Printed all double excitations greater than 0.199533
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.3189 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0301 %
Double Excitation Contribution : 99.9699 %
||T1||/||T2|| : 0.0173
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 4 1 | 122 | | -0.012147 |
| 8 6 | 1 1 | 111 | | -0.012147 |
+-----------------------------------------------------------------------------+
| 5 1 3 5 | 26 22 1 2 | 79 163 | 67093 | 0.482841 |
| 3 1 5 5 | 13 22 1 2 | 94 163 | 67108 | -0.482841 |
| 7 2 2 5 | 8 8 1 2 | 32 104 | 82602 | 0.482842 |
| 8 1 1 6 | 6 15 3 1 | 22 126 | 84792 | 0.482841 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.003467
Printed all double excitations greater than 0.199970
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= 0.335471
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.170644 4.643461
2 0.344513 9.374684
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= 0.344513
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.170644 4.643468
2 0.343854 9.356736
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= 0.343854
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.170643 4.643445
2 0.343900 9.358007
Converged root to diff. -0.000047 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -192.550737393975339
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6434 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2649 %
Double Excitation Contribution : 6.7351 %
||T1||/||T2|| : 3.7212
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 | 119 | | 0.962678 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 1 22 1 2 | 54 161 | 23414 | -0.113938 |
| 1 5 3 5 | 16 22 1 2 | 69 161 | 23429 | -0.149637 |
| 5 1 3 5 | 26 22 1 2 | 79 163 | 67093 | -0.074830 |
| 3 1 5 5 | 13 22 1 2 | 94 163 | 67108 | -0.089390 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.193147
Printed all double excitations greater than 0.051904
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3580 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3912 %
Double Excitation Contribution : 99.6088 %
||T1||/||T2|| : 0.0627
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 | 119 | | 0.062066 |
+-----------------------------------------------------------------------------+
| 5 1 3 5 | 26 22 1 2 | 79 163 | 67093 | 0.512356 |
| 3 1 5 5 | 13 22 1 2 | 94 163 | 67108 | -0.213529 |
| 8 1 1 6 | 6 15 3 1 | 22 126 | 84792 | -0.782588 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9615
Printed all single excitations greater than 0.012509
Printed all double excitations greater than 0.199608
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.170643
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.170649 4.643586
Converged root to diff. -0.000005 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -192.723989208193558
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6436 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5001 %
Double Excitation Contribution : 6.4999 %
||T1||/||T2|| : 3.7927
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 | 119 | | 0.963913 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 1 22 1 2 | 54 161 | 23414 | -0.112106 |
| 1 5 3 5 | 16 22 1 2 | 69 161 | 23429 | -0.147948 |
| 5 1 3 5 | 26 22 1 2 | 79 163 | 67093 | -0.070608 |
| 3 1 5 5 | 13 22 1 2 | 94 163 | 67108 | -0.086177 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.193391
Printed all double excitations greater than 0.050990
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 173886
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= 0.553821
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1571667409 4.2767245718
2 0.2991160386 8.1393614509
3 0.3381529305 9.2016093126
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -192.737471102683969
@@ 3 2 -192.595521804945008
@@ 3 3 -192.556484913126383
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2767 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9740 %
Double Excitation Contribution (+/-): 0.5251 % / 1.5008 %
||T1||/||T2|| : 6.9541
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 | 119 | | 0.984106 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 1 22 1 2 | 54 161 | (-) 23414 | 0.060389 |
| 1 5 3 5 | 16 22 1 2 | 69 161 | (-) 23429 | 0.064981 |
| 4 5 1 6 | 5 16 3 1 | 21 126 | (+) 41283 | 0.046346 |
| 5 1 3 5 | 26 22 1 2 | 79 163 | (-) 67093 | 0.045358 |
| 3 1 5 5 | 13 22 1 2 | 94 163 | (-) 67108 | 0.029338 |
| 8 1 1 6 | 6 15 3 1 | 22 126 | (+) 84792 | 0.036979 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.197964
Printed all double excitations greater than 0.028467
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1394 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2330 %
Double Excitation Contribution (+/-): 71.9589 % / 27.8082 %
||T1||/||T2|| : 0.0483
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 | 119 | | -0.047743 |
+-----------------------------------------------------------------------------+
| 5 1 3 5 | 26 22 1 2 | 79 163 | (-) 67093 | -0.203452 |
| 3 1 5 5 | 13 22 1 2 | 94 163 | (-) 67108 | -0.369899 |
| 8 1 1 6 | 6 15 3 1 | 22 126 | (+) 84792 | 0.819498 |
| 8 1 1 6 | 6 15 3 1 | 22 126 | (-) 84792 | 0.264051 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9601
Printed all single excitations greater than 0.009653
Printed all double excitations greater than 0.199767
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2016 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.7035 %
Double Excitation Contribution (+/-): 26.6231 % / 71.6734 %
||T1||/||T2|| : 0.1316
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 | 119 | | 0.128754 |
+-----------------------------------------------------------------------------+
| 5 1 3 5 | 26 22 1 2 | 79 163 | (-) 67093 | -0.263609 |
| 3 1 5 5 | 13 22 1 2 | 94 163 | (-) 67108 | -0.579893 |
| 8 1 1 6 | 6 15 3 1 | 22 126 | (+) 84792 | -0.498551 |
| 8 1 1 6 | 6 15 3 1 | 22 126 | (-) 84792 | 0.481527 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9501
Printed all single excitations greater than 0.026103
Printed all double excitations greater than 0.198289
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= 0.338153
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.156993 4.271988
2 0.314341 8.553659
3 0.353625 9.622615
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= 0.353625
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.157002 4.272247
2 0.313354 8.526797
3 0.352615 9.595146
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= 0.352615
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.156997 4.272119
2 0.313419 8.528560
3 0.352681 9.596947
Converged root to diff. -0.000066 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -192.541956514809897
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2721 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1016 %
Double Excitation Contribution (+/-): 0.4811 % / 1.4173 %
||T1||/||T2|| : 7.1886
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 | 119 | | 0.984777 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 1 22 1 2 | 54 161 | (-) 23414 | 0.059175 |
| 1 5 3 5 | 16 22 1 2 | 69 161 | (-) 23429 | 0.063700 |
| 4 5 1 6 | 5 16 3 1 | 21 126 | (+) 41283 | 0.045039 |
| 5 1 3 5 | 26 22 1 2 | 79 163 | (-) 67093 | 0.042167 |
| 8 1 1 6 | 6 15 3 1 | 22 126 | (+) 84792 | 0.032873 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.198092
Printed all double excitations greater than 0.027557
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5286 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1480 %
Double Excitation Contribution (+/-): 68.7253 % / 31.1267 %
||T1||/||T2|| : 0.0385
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 | 119 | | -0.037847 |
+-----------------------------------------------------------------------------+
| 5 1 3 5 | 26 22 1 2 | 79 163 | (-) 67093 | -0.209982 |
| 3 1 5 5 | 13 22 1 2 | 94 163 | (-) 67108 | -0.391726 |
| 8 1 1 6 | 6 15 3 1 | 22 126 | (+) 84792 | 0.799278 |
| 8 1 1 6 | 6 15 3 1 | 22 126 | (-) 84792 | 0.282363 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9579
Printed all single excitations greater than 0.007695
Printed all double excitations greater than 0.199852
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.5969 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.4573 %
Double Excitation Contribution (+/-): 29.9638 % / 68.5790 %
||T1||/||T2|| : 0.1216
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 | 119 | | 0.118386 |
+-----------------------------------------------------------------------------+
| 5 1 3 5 | 26 22 1 2 | 79 163 | (-) 67093 | -0.250646 |
| 3 1 5 5 | 13 22 1 2 | 94 163 | (-) 67108 | -0.571231 |
| 8 1 1 6 | 6 15 3 1 | 22 126 | (+) 84792 | -0.527766 |
| 8 1 1 6 | 6 15 3 1 | 22 126 | (-) 84792 | 0.471550 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9508
Printed all single excitations greater than 0.024143
Printed all double excitations greater than 0.198537
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= 0.313419
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.156976 4.271534
2 0.315890 8.595808
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= 0.315890
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.156988 4.271855
2 0.315737 8.591644
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= 0.315737
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.156987 4.271835
2 0.315747 8.591902
Converged root to diff. -0.000009 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -192.578891251387603
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2718 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1210 %
Double Excitation Contribution (+/-): 0.4745 % / 1.4045 %
||T1||/||T2|| : 7.2264
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 | 119 | | 0.984880 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 1 22 1 2 | 54 161 | (-) 23414 | 0.058932 |
| 1 5 3 5 | 16 22 1 2 | 69 161 | (-) 23429 | 0.063466 |
| 4 5 1 6 | 5 16 3 1 | 21 126 | (+) 41283 | 0.044819 |
| 5 1 3 5 | 26 22 1 2 | 79 163 | (-) 67093 | 0.041735 |
| 8 1 1 6 | 6 15 3 1 | 22 126 | (+) 84792 | 0.032269 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.198112
Printed all double excitations greater than 0.027415
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5919 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1371 %
Double Excitation Contribution (+/-): 68.1757 % / 31.6873 %
||T1||/||T2|| : 0.0370
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 | 119 | | -0.036378 |
+-----------------------------------------------------------------------------+
| 5 1 3 5 | 26 22 1 2 | 79 163 | (-) 67093 | -0.211061 |
| 3 1 5 5 | 13 22 1 2 | 94 163 | (-) 67108 | -0.395337 |
| 8 1 1 6 | 6 15 3 1 | 22 126 | (+) 84792 | 0.795805 |
| 8 1 1 6 | 6 15 3 1 | 22 126 | (-) 84792 | 0.285270 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9575
Printed all single excitations greater than 0.007405
Printed all double excitations greater than 0.199863
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.156987
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.156864 4.268500
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.156864
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.156864 4.268486
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -192.737773864296685
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2685 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1897 %
Double Excitation Contribution (+/-): 0.4524 % / 1.3579 %
||T1||/||T2|| : 7.3647
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 | 119 | | 0.985245 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 1 22 1 2 | 54 161 | (-) 23414 | 0.058190 |
| 1 5 3 5 | 16 22 1 2 | 69 161 | (-) 23429 | 0.062684 |
| 4 5 1 6 | 5 16 3 1 | 21 126 | (+) 41283 | 0.044037 |
| 5 1 3 5 | 26 22 1 2 | 79 163 | (-) 67093 | 0.039925 |
| 8 1 1 6 | 6 15 3 1 | 22 126 | (+) 84792 | 0.030209 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.198181
Printed all double excitations greater than 0.026910
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 82232
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= 0.533491
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3220660743 8.7638636898
2 0.3936057115 10.7105562422
3 0.4220440403 11.4844025330
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -192.572571769251198
@@ 4 2 -192.501032132114972
@@ 4 3 -192.472593803332018
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7639 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3290 %
Double Excitation Contribution : 99.6710 %
||T1||/||T2|| : 0.0575
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 | 86 | | -0.040068 |
| 7 6 | 1 1 | 71 | | -0.040068 |
+-----------------------------------------------------------------------------+
| 4 1 6 6 | 1 9 1 1 | 112 120 | 58502 | -0.673774 |
| 6 1 3 5 | 5 27 1 1 | 44 141 | 76376 | 0.466748 |
| 2 2 7 6 | 14 2 1 1 | 99 170 | 79331 | 0.466748 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9449
Printed all single excitations greater than 0.011472
Printed all double excitations greater than 0.199671
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7106 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.2185 %
Double Excitation Contribution : 96.7815 %
||T1||/||T2|| : 0.1824
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 | 86 | | 0.126067 |
| 7 6 | 1 1 | 71 | | -0.126067 |
+-----------------------------------------------------------------------------+
| 7 1 2 5 | 5 27 1 1 | 29 141 | 76361 | 0.483710 |
| 6 1 3 5 | 5 27 1 1 | 44 141 | 76376 | 0.483710 |
| 8 2 1 6 | 6 3 2 1 | 14 171 | 79346 | -0.483710 |
| 2 2 7 6 | 14 2 1 1 | 99 170 | 79331 | -0.483710 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.035880
Printed all double excitations greater than 0.196755
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.4844 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.1208 %
Double Excitation Contribution : 96.8792 %
||T1||/||T2|| : 0.1795
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 | 86 | | -0.124240 |
| 7 6 | 1 1 | 71 | | -0.124240 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | -0.309529 |
| 4 1 6 6 | 1 9 1 1 | 112 120 | 58502 | 0.388281 |
| 7 1 2 5 | 5 27 1 1 | 29 141 | 76361 | 0.564464 |
| 8 2 1 6 | 6 3 2 1 | 14 171 | 79346 | 0.564464 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9564
Printed all single excitations greater than 0.035331
Printed all double excitations greater than 0.196854
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= 0.422044
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.329579 8.968309
2 0.401661 10.929765
3 0.429407 11.684772
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= 0.429407
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.329107 8.955469
2 0.401157 10.916047
3 0.428948 11.672282
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= 0.428948
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.329137 8.956272
2 0.401189 10.916909
3 0.428977 11.673066
Converged root to diff. -0.000029 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -192.465660553265479
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9563 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3470 %
Double Excitation Contribution : 99.6530 %
||T1||/||T2|| : 0.0590
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 | 86 | | -0.041161 |
| 7 6 | 1 1 | 71 | | -0.041161 |
+-----------------------------------------------------------------------------+
| 4 1 6 6 | 1 9 1 1 | 112 120 | 58502 | -0.673046 |
| 6 1 3 5 | 5 27 1 1 | 44 141 | 76376 | 0.466229 |
| 2 2 7 6 | 14 2 1 1 | 99 170 | 79331 | 0.466229 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9440
Printed all single excitations greater than 0.011782
Printed all double excitations greater than 0.199653
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9169 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.5320 %
Double Excitation Contribution : 96.4680 %
||T1||/||T2|| : 0.1913
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 | 86 | | 0.132090 |
| 7 6 | 1 1 | 71 | | -0.132090 |
+-----------------------------------------------------------------------------+
| 7 1 2 5 | 5 27 1 1 | 29 141 | 76361 | 0.482751 |
| 6 1 3 5 | 5 27 1 1 | 44 141 | 76376 | 0.482751 |
| 8 2 1 6 | 6 3 2 1 | 14 171 | 79346 | -0.482751 |
| 2 2 7 6 | 14 2 1 1 | 99 170 | 79331 | -0.482751 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.037587
Printed all double excitations greater than 0.196436
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.6731 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.5966 %
Double Excitation Contribution : 96.4034 %
||T1||/||T2|| : 0.1932
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 | 86 | | -0.133416 |
| 7 6 | 1 1 | 71 | | -0.133416 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | -0.283388 |
| 4 1 6 6 | 1 9 1 1 | 112 120 | 58502 | 0.383932 |
| 7 1 2 5 | 5 27 1 1 | 29 141 | 76361 | 0.573343 |
| 8 2 1 6 | 6 3 2 1 | 14 171 | 79346 | 0.573343 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9596
Printed all single excitations greater than 0.037929
Printed all double excitations greater than 0.196371
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= 0.401189
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.330898 9.004194
2 0.403068 10.968033
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= 0.403068
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.330780 9.000987
2 0.402942 10.964606
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= 0.402942
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.330788 9.001202
2 0.402950 10.964836
Converged root to diff. -0.000008 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -192.491687510251211
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0012 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3518 %
Double Excitation Contribution : 99.6482 %
||T1||/||T2|| : 0.0594
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 | 86 | | -0.041445 |
| 7 6 | 1 1 | 71 | | -0.041445 |
+-----------------------------------------------------------------------------+
| 4 1 6 6 | 1 9 1 1 | 112 120 | 58502 | -0.672906 |
| 6 1 3 5 | 5 27 1 1 | 44 141 | 76376 | 0.466095 |
| 2 2 7 6 | 14 2 1 1 | 99 170 | 79331 | 0.466095 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9438
Printed all single excitations greater than 0.011862
Printed all double excitations greater than 0.199648
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9648 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.6167 %
Double Excitation Contribution : 96.3833 %
||T1||/||T2|| : 0.1937
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 | 86 | | 0.133670 |
| 7 6 | 1 1 | 71 | | -0.133670 |
+-----------------------------------------------------------------------------+
| 7 1 2 5 | 5 27 1 1 | 29 141 | 76361 | 0.482496 |
| 6 1 3 5 | 5 27 1 1 | 44 141 | 76376 | 0.482496 |
| 8 2 1 6 | 6 3 2 1 | 14 171 | 79346 | -0.482496 |
| 2 2 7 6 | 14 2 1 1 | 99 170 | 79331 | -0.482496 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.038035
Printed all double excitations greater than 0.196350
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.330788
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.335169 9.120421
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.335169
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.334911 9.113395
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.334911
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.334926 9.113810
Converged root to diff. -0.000015 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -192.559711472847226
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1138 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3643 %
Double Excitation Contribution : 99.6357 %
||T1||/||T2|| : 0.0605
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 | 86 | | -0.042182 |
| 7 6 | 1 1 | 71 | | -0.042182 |
+-----------------------------------------------------------------------------+
| 4 1 6 6 | 1 9 1 1 | 112 120 | 58502 | -0.672357 |
| 6 1 3 5 | 5 27 1 1 | 44 141 | 76376 | 0.465877 |
| 2 2 7 6 | 14 2 1 1 | 99 170 | 79331 | 0.465877 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9432
Printed all single excitations greater than 0.012071
Printed all double excitations greater than 0.199635
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 164364
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= 0.515509
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2829081056 7.6983211585
2 0.3357134117 9.1352266297
3 0.3654167577 9.9434957897
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -192.611729737956892
@@ 4 2 -192.558924431910270
@@ 4 3 -192.529221085920909
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6983 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5587 %
Double Excitation Contribution (+/-): 0.0696 % / 99.3717 %
||T1||/||T2|| : 0.0750
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 | 86 | | -0.051924 |
| 7 6 | 1 1 | 71 | | 0.051924 |
+-----------------------------------------------------------------------------+
| 4 1 6 6 | 1 9 1 1 | 112 120 | (-) 58502 | 0.688237 |
| 6 1 3 5 | 5 27 1 1 | 44 141 | (-) 76376 | 0.466951 |
| 2 2 7 6 | 14 2 1 1 | 99 170 | (-) 79331 | -0.466951 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9566
Printed all single excitations greater than 0.014950
Printed all double excitations greater than 0.199440
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1352 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7894 %
Double Excitation Contribution (+/-): 0.0112 % / 99.1994 %
||T1||/||T2|| : 0.0892
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 | 86 | | 0.062277 |
| 7 6 | 1 1 | 71 | | 0.062277 |
+-----------------------------------------------------------------------------+
| 7 1 2 5 | 5 27 1 1 | 29 141 | (-) 76361 | -0.412628 |
| 6 1 3 5 | 5 27 1 1 | 44 141 | (-) 76376 | 0.555698 |
| 8 2 1 6 | 6 3 2 1 | 14 171 | (-) 79346 | -0.412628 |
| 2 2 7 6 | 14 2 1 1 | 99 170 | (-) 79331 | 0.555698 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.017769
Printed all double excitations greater than 0.199209
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.9435 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.2534 %
Double Excitation Contribution (+/-): 0.1215 % / 92.6251 %
||T1||/||T2|| : 0.2797
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 | 86 | | -0.189039 |
| 7 6 | 1 1 | 71 | | -0.189039 |
+-----------------------------------------------------------------------------+
| 7 1 2 5 | 5 27 1 1 | 29 141 | (-) 76361 | -0.546711 |
| 6 1 3 5 | 5 27 1 1 | 44 141 | (-) 76376 | -0.391546 |
| 8 2 1 6 | 6 3 2 1 | 14 171 | (-) 79346 | -0.546711 |
| 2 2 7 6 | 14 2 1 1 | 99 170 | (-) 79331 | -0.391546 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.053864
Printed all double excitations greater than 0.192610
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= 0.365417
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.293444 7.985016
2 0.345976 9.414487
3 0.376730 10.251357
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= 0.376730
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.292702 7.964837
2 0.345253 9.394807
3 0.375936 10.229744
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= 0.375936
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.292755 7.966257
2 0.345304 9.396189
3 0.375989 10.231189
Converged root to diff. -0.000053 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -192.518648540330759
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9663 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5890 %
Double Excitation Contribution (+/-): 0.0727 % / 99.3383 %
||T1||/||T2|| : 0.0770
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 | 86 | | -0.053335 |
| 7 6 | 1 1 | 71 | | 0.053335 |
+-----------------------------------------------------------------------------+
| 4 1 6 6 | 1 9 1 1 | 112 120 | (-) 58502 | 0.687608 |
| 6 1 3 5 | 5 27 1 1 | 44 141 | (-) 76376 | 0.466154 |
| 2 2 7 6 | 14 2 1 1 | 99 170 | (-) 79331 | -0.466154 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9556
Printed all single excitations greater than 0.015349
Printed all double excitations greater than 0.199410
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3962 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7956 %
Double Excitation Contribution (+/-): 0.0107 % / 99.1937 %
||T1||/||T2|| : 0.0896
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 | 86 | | 0.062538 |
| 7 6 | 1 1 | 71 | | 0.062538 |
+-----------------------------------------------------------------------------+
| 7 1 2 5 | 5 27 1 1 | 29 141 | (-) 76361 | -0.419573 |
| 6 1 3 5 | 5 27 1 1 | 44 141 | (-) 76376 | 0.550089 |
| 8 2 1 6 | 6 3 2 1 | 14 171 | (-) 79346 | -0.419573 |
| 2 2 7 6 | 14 2 1 1 | 99 170 | (-) 79331 | 0.550089 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.017840
Printed all double excitations greater than 0.199203
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.2312 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.2531 %
Double Excitation Contribution (+/-): 0.1241 % / 91.6228 %
||T1||/||T2|| : 0.2999
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 | 86 | | -0.201704 |
| 7 6 | 1 1 | 71 | | -0.201704 |
+-----------------------------------------------------------------------------+
| 7 1 2 5 | 5 27 1 1 | 29 141 | (-) 76361 | -0.539019 |
| 6 1 3 5 | 5 27 1 1 | 44 141 | (-) 76376 | -0.395412 |
| 8 2 1 6 | 6 3 2 1 | 14 171 | (-) 79346 | -0.539019 |
| 2 2 7 6 | 14 2 1 1 | 99 170 | (-) 79331 | -0.395412 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.057457
Printed all double excitations greater than 0.191569
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= 0.345304
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.294745 8.020416
2 0.347243 9.448974
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= 0.347243
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.294621 8.017044
2 0.347123 9.445690
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= 0.347123
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.294629 8.017254
2 0.347130 9.445894
Converged root to diff. -0.000008 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -192.547507609719617
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0173 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5957 %
Double Excitation Contribution (+/-): 0.0732 % / 99.3312 %
||T1||/||T2|| : 0.0774
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 | 86 | | -0.053641 |
| 7 6 | 1 1 | 71 | | 0.053641 |
+-----------------------------------------------------------------------------+
| 4 1 6 6 | 1 9 1 1 | 112 120 | (-) 58502 | 0.687529 |
| 6 1 3 5 | 5 27 1 1 | 44 141 | (-) 76376 | 0.465971 |
| 2 2 7 6 | 14 2 1 1 | 99 170 | (-) 79331 | -0.465971 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9554
Printed all single excitations greater than 0.015436
Printed all double excitations greater than 0.199403
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4459 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7992 %
Double Excitation Contribution (+/-): 0.0106 % / 99.1902 %
||T1||/||T2|| : 0.0898
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 | 86 | | 0.062679 |
| 7 6 | 1 1 | 71 | | 0.062679 |
+-----------------------------------------------------------------------------+
| 7 1 2 5 | 5 27 1 1 | 29 141 | (-) 76361 | -0.420835 |
| 6 1 3 5 | 5 27 1 1 | 44 141 | (-) 76376 | 0.549035 |
| 8 2 1 6 | 6 3 2 1 | 14 171 | (-) 79346 | -0.420835 |
| 2 2 7 6 | 14 2 1 1 | 99 170 | (-) 79331 | 0.549035 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.017879
Printed all double excitations greater than 0.199199
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.294629
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.297918 8.106758
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.297918
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.297717 8.101304
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.297717
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.297730 8.101637
Converged root to diff. -0.000012 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -192.596908139946123
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1016 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6070 %
Double Excitation Contribution (+/-): 0.0741 % / 99.3188 %
||T1||/||T2|| : 0.0782
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 | 86 | | -0.054159 |
| 7 6 | 1 1 | 71 | | 0.054159 |
+-----------------------------------------------------------------------------+
| 4 1 6 6 | 1 9 1 1 | 112 120 | (-) 58502 | 0.687319 |
| 6 1 3 5 | 5 27 1 1 | 44 141 | (-) 76376 | 0.465731 |
| 2 2 7 6 | 14 2 1 1 | 99 170 | (-) 79331 | -0.465731 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9550
Printed all single excitations greater than 0.015583
Printed all double excitations greater than 0.199392
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 91836
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= 0.684849
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1392394999 3.7888995288
2 0.1697228524 4.6183937472
3 0.4233200377 11.5191241889
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -192.755398343697919
@@ 5 2 -192.724914991141304
@@ 5 3 -192.471317805918403
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7889 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0042 %
Double Excitation Contribution : 4.9958 %
||T1||/||T2|| : 4.3608
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 | 169 | | 0.687764 |
| 3 7 | 1 1 | 184 | | -0.687764 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 169 | 33279 | -0.055790 |
| 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | -0.110648 |
| 2 7 6 7 | 15 1 1 1 | 183 183 | 36219 | 0.055790 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | 0.110648 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.194940
Printed all double excitations greater than 0.044703
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.6184 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2999 %
Double Excitation Contribution : 5.7001 %
||T1||/||T2|| : 4.0674
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 | 169 | | 0.684960 |
| 3 7 | 1 1 | 184 | | 0.684960 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 169 | 33279 | -0.083462 |
| 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | -0.110194 |
| 2 7 6 7 | 15 1 1 1 | 183 183 | 36219 | -0.083462 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | -0.110194 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.194216
Printed all double excitations greater than 0.047750
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.5191 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2070 %
Double Excitation Contribution : 99.7930 %
||T1||/||T2|| : 0.0455
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 | 169 | | 0.031879 |
| 3 7 | 1 1 | 184 | | -0.031879 |
+-----------------------------------------------------------------------------+
| 2 5 5 6 | 15 2 2 1 | 111 112 | 55323 | 0.618492 |
| 2 5 5 6 | 15 3 2 1 | 111 113 | 55469 | 0.298602 |
| 4 5 6 7 | 8 2 1 1 | 119 120 | 77815 | -0.618492 |
| 4 5 6 7 | 8 3 1 1 | 119 121 | 77961 | -0.298602 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.009099
Printed all double excitations greater than 0.199793
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= 0.423320
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.138869 3.778829
2 0.168834 4.594212
3 0.445924 12.134220
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= 0.445924
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.138897 3.779591
2 0.168897 4.595928
3 0.444205 12.087446
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= 0.444205
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.138895 3.779515
2 0.168891 4.595756
3 0.444338 12.091040
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= 0.444338
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.138895 3.779521
2 0.168891 4.595770
3 0.444327 12.090764
Converged root to diff. 0.000010 for root 3 in 5 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -192.450310410800569
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7795 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1805 %
Double Excitation Contribution : 4.8195 %
||T1||/||T2|| : 4.4440
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 | 169 | | 0.688403 |
| 3 7 | 1 1 | 184 | | -0.688403 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 169 | 33279 | -0.054203 |
| 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | -0.108921 |
| 2 7 6 7 | 15 1 1 1 | 183 183 | 36219 | 0.054203 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | 0.108921 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.195121
Printed all double excitations greater than 0.043907
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.5958 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5581 %
Double Excitation Contribution : 5.4419 %
||T1||/||T2|| : 4.1684
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 | 169 | | 0.685891 |
| 3 7 | 1 1 | 184 | | 0.685891 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 169 | 33279 | -0.080450 |
| 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | -0.107822 |
| 2 7 6 7 | 15 1 1 1 | 183 183 | 36219 | -0.080450 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | -0.107822 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.194482
Printed all double excitations greater than 0.046656
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.0908 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1587 %
Double Excitation Contribution : 99.8413 %
||T1||/||T2|| : 0.0399
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 | 169 | | 0.027880 |
| 3 7 | 1 1 | 184 | | -0.027880 |
+-----------------------------------------------------------------------------+
| 2 5 5 6 | 15 2 2 1 | 111 112 | 55323 | 0.615957 |
| 2 5 5 6 | 15 3 2 1 | 111 113 | 55469 | 0.301915 |
| 4 5 6 7 | 8 2 1 1 | 119 120 | 77815 | -0.615957 |
| 4 5 6 7 | 8 3 1 1 | 119 121 | 77961 | -0.301915 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.007968
Printed all double excitations greater than 0.199841
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= 0.168891
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.138612 3.771837
2 0.168276 4.579030
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= 0.168276
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.138612 3.771817
2 0.168275 4.578986
Converged root to diff. 0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -192.726363188012385
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7718 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3306 %
Double Excitation Contribution : 4.6694 %
||T1||/||T2|| : 4.5184
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 | 169 | | 0.688947 |
| 3 7 | 1 1 | 184 | | -0.688947 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 169 | 33279 | -0.052819 |
| 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | -0.107311 |
| 2 7 6 7 | 15 1 1 1 | 183 183 | 36219 | 0.052819 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | 0.107311 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.195275
Printed all double excitations greater than 0.043218
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.5790 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7700 %
Double Excitation Contribution : 5.2300 %
||T1||/||T2|| : 4.2568
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 | 169 | | 0.686656 |
| 3 7 | 1 1 | 184 | | 0.686656 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 169 | 33279 | -0.077926 |
| 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | -0.105709 |
| 2 7 6 7 | 15 1 1 1 | 183 183 | 36219 | -0.077926 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | -0.105709 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.194700
Printed all double excitations greater than 0.045739
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.138612
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.138586 3.771112
Converged root to diff. 0.000026 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -192.756052007720484
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7711 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3445 %
Double Excitation Contribution : 4.6555 %
||T1||/||T2|| : 4.5255
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 | 169 | | 0.688998 |
| 3 7 | 1 1 | 184 | | -0.688998 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 169 | 33279 | -0.052685 |
| 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | -0.107144 |
| 2 7 6 7 | 15 1 1 1 | 183 183 | 36219 | 0.052685 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | 0.107144 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.195289
Printed all double excitations greater than 0.043153
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 183474
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= 0.634047
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1092954160 2.9740795558
2 0.1296228600 3.5272174458
3 0.3793972269 10.3239237101
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -192.785342427639904
@@ 5 2 -192.765014983592522
@@ 5 3 -192.515240616662680
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9741 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9119 %
Double Excitation Contribution (+/-): 0.3691 % / 0.7190 %
||T1||/||T2|| : 9.5343
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 | 169 | | 0.699855 |
| 3 7 | 1 1 | 184 | | 0.699855 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 169 | (+) 33279 | -0.035443 |
| 5 6 1 6 | 15 2 1 1 | 15 169 | (-) 33279 | 0.027945 |
| 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | 0.036131 |
| 2 7 6 7 | 15 1 1 1 | 183 183 | (-) 36219 | 0.027945 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | 0.036131 |
| 2 7 7 6 | 1 1 1 1 | 86 71 | (+) 88724 | 0.035443 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.198909
Printed all double excitations greater than 0.020862
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.5272 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7740 %
Double Excitation Contribution (+/-): 0.2242 % / 1.0018 %
||T1||/||T2|| : 8.9758
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 | 169 | | -0.700659 |
| 3 7 | 1 1 | 184 | | 0.700659 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 169 | (+) 33279 | 0.022438 |
| 5 6 1 6 | 15 2 1 1 | 15 169 | (-) 33279 | -0.043835 |
| 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | -0.036353 |
| 2 7 6 7 | 15 1 1 1 | 183 183 | (-) 36219 | 0.043835 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | 0.036353 |
| 2 7 7 6 | 1 1 1 1 | 86 71 | (+) 88724 | 0.022438 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9947
Printed all single excitations greater than 0.198770
Printed all double excitations greater than 0.022145
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.3239 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1904 %
Double Excitation Contribution (+/-): 0.0365 % / 99.7731 %
||T1||/||T2|| : 0.0437
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 | 169 | | -0.030603 |
| 3 7 | 1 1 | 184 | | 0.030603 |
+-----------------------------------------------------------------------------+
| 2 5 5 6 | 15 2 2 1 | 111 112 | (-) 55323 | 0.690832 |
| 4 5 6 7 | 8 2 1 1 | 119 120 | (-) 77815 | -0.690832 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.008728
Printed all double excitations greater than 0.199809
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= 0.379397
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.108561 2.954108
2 0.129045 3.511491
3 0.400376 10.894798
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= 0.400376
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.108611 2.955453
2 0.129085 3.512576
3 0.398848 10.853205
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= 0.398848
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.108605 2.955281
2 0.129079 3.512419
3 0.398960 10.856262
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= 0.398960
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.108605 2.955294
2 0.129079 3.512430
3 0.398952 10.856037
Converged root to diff. 0.000008 for root 3 in 5 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -192.495685797730914
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9553 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9476 %
Double Excitation Contribution (+/-): 0.3538 % / 0.6986 %
||T1||/||T2|| : 9.6966
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 | 169 | | 0.699982 |
| 3 7 | 1 1 | 184 | | 0.699982 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 169 | (+) 33279 | -0.034385 |
| 5 6 1 6 | 15 2 1 1 | 15 169 | (-) 33279 | 0.027226 |
| 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | 0.035467 |
| 2 7 6 7 | 15 1 1 1 | 183 183 | (-) 36219 | 0.027226 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | 0.035467 |
| 2 7 7 6 | 1 1 1 1 | 86 71 | (+) 88724 | 0.034385 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.198945
Printed all double excitations greater than 0.020517
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.5124 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8143 %
Double Excitation Contribution (+/-): 0.2173 % / 0.9684 %
||T1||/||T2|| : 9.1289
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | -0.700803 |
| 3 7 | 1 1 | 184 | | 0.700803 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 169 | (-) 33279 | -0.042769 |
| 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | -0.035687 |
| 2 7 6 7 | 15 1 1 1 | 183 183 | (-) 36219 | 0.042769 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | 0.035687 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.198811
Printed all double excitations greater than 0.021778
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.8560 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1566 %
Double Excitation Contribution (+/-): 0.0396 % / 99.8038 %
||T1||/||T2|| : 0.0396
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 | 169 | | -0.027714 |
| 3 7 | 1 1 | 184 | | 0.027714 |
+-----------------------------------------------------------------------------+
| 2 5 5 6 | 15 2 2 1 | 111 112 | (-) 55323 | 0.689768 |
| 4 5 6 7 | 8 2 1 1 | 119 120 | (-) 77815 | -0.689767 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.007914
Printed all double excitations greater than 0.199843
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= 0.129079
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.108041 2.939933
2 0.128640 3.500478
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= 0.128640
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.108039 2.939894
2 0.128639 3.500443
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -192.765998944380016
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9399 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9785 %
Double Excitation Contribution (+/-): 0.3408 % / 0.6807 %
||T1||/||T2|| : 9.8437
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 | 169 | | 0.700095 |
| 3 7 | 1 1 | 184 | | 0.700095 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 169 | (+) 33279 | -0.033482 |
| 5 6 1 6 | 15 2 1 1 | 15 169 | (-) 33279 | 0.026610 |
| 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | 0.034871 |
| 2 7 6 7 | 15 1 1 1 | 183 183 | (-) 36219 | 0.026610 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | 0.034871 |
| 2 7 7 6 | 1 1 1 1 | 86 71 | (+) 88724 | 0.033482 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.198976
Printed all double excitations greater than 0.020213
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.5004 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8492 %
Double Excitation Contribution (+/-): 0.2113 % / 0.9395 %
||T1||/||T2|| : 9.2680
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 | 169 | | -0.700931 |
| 3 7 | 1 1 | 184 | | 0.700931 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 169 | (-) 33279 | -0.041834 |
| 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | -0.035087 |
| 2 7 6 7 | 15 1 1 1 | 183 183 | (-) 36219 | 0.041834 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | 0.035087 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.198846
Printed all double excitations greater than 0.021455
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.108039
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.108007 2.939020
Converged root to diff. 0.000032 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -192.786630834503114
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9390 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9804 %
Double Excitation Contribution (+/-): 0.3400 % / 0.6795 %
||T1||/||T2|| : 9.8530
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 | 169 | | 0.700103 |
| 3 7 | 1 1 | 184 | | 0.700103 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 169 | (+) 33279 | -0.033432 |
| 5 6 1 6 | 15 2 1 1 | 15 169 | (-) 33279 | 0.026577 |
| 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | 0.034837 |
| 2 7 6 7 | 15 1 1 1 | 183 183 | (-) 36219 | 0.026577 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | 0.034837 |
| 2 7 7 6 | 1 1 1 1 | 86 71 | (+) 88724 | 0.033432 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.198978
Printed all double excitations greater than 0.020195
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 87016
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= 0.609749
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1611554642 4.3852632552
2 0.3101715771 8.4401979564
3 0.3707875708 10.0896430488
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -192.733482379340700
@@ 6 2 -192.584466266454996
@@ 6 3 -192.523850272809796
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3853 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5351 %
Double Excitation Contribution : 6.4649 %
||T1||/||T2|| : 3.8037
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 | 112 | | 0.956790 |
+-----------------------------------------------------------------------------+
| 6 5 2 6 | 3 15 1 1 | 87 125 | 24639 | -0.122925 |
| 6 5 2 6 | 15 26 1 1 | 99 136 | 26829 | -0.072908 |
| 6 5 1 5 | 4 13 1 2 | 4 152 | 50958 | -0.088898 |
| 1 5 6 5 | 24 12 1 2 | 135 151 | 50943 | -0.119096 |
| 7 7 2 5 | 15 9 1 2 | 39 104 | 82609 | -0.057459 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.193427
Printed all double excitations greater than 0.050852
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4402 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.7747 %
Double Excitation Contribution : 11.2253 %
||T1||/||T2|| : 2.8122
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 | 113 | | 0.934087 |
+-----------------------------------------------------------------------------+
| 6 5 2 6 | 3 15 1 1 | 87 125 | 24639 | 0.131772 |
| 6 5 2 6 | 15 26 1 1 | 99 136 | 26829 | 0.216094 |
| 6 5 1 5 | 10 14 3 2 | 40 153 | 51140 | -0.129353 |
| 5 5 2 5 | 10 14 1 2 | 55 153 | 51155 | -0.094391 |
| 7 7 2 5 | 15 9 1 2 | 39 104 | 82609 | -0.077007 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.188441
Printed all double excitations greater than 0.067008
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0896 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.0067 %
Double Excitation Contribution : 92.9933 %
||T1||/||T2|| : 0.2745
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 | 113 | | 0.258269 |
+-----------------------------------------------------------------------------+
| 6 5 2 6 | 3 15 1 1 | 87 125 | 24639 | 0.520309 |
| 7 7 2 5 | 15 9 1 2 | 39 104 | 82609 | 0.764422 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9601
Printed all single excitations greater than 0.052940
Printed all double excitations greater than 0.192866
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= 0.370788
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.161296 4.389097
2 0.313016 8.517594
3 0.392906 10.691519
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= 0.392906
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.161286 4.388817
2 0.312838 8.512747
3 0.391077 10.641745
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= 0.391077
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.161286 4.388805
2 0.312843 8.512887
3 0.391219 10.645621
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= 0.391219
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.161286 4.388806
2 0.312842 8.512877
3 0.391208 10.645320
Converged root to diff. 0.000011 for root 3 in 5 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -192.503429535991273
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3888 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9709 %
Double Excitation Contribution : 6.0291 %
||T1||/||T2|| : 3.9479
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 | 112 | | 0.958667 |
+-----------------------------------------------------------------------------+
| 6 5 2 6 | 3 15 1 1 | 87 125 | 24639 | -0.113407 |
| 6 5 2 6 | 15 26 1 1 | 99 136 | 26829 | -0.065898 |
| 6 5 1 5 | 4 13 1 2 | 4 152 | 50958 | -0.087174 |
| 1 5 6 5 | 24 12 1 2 | 135 151 | 50943 | -0.118032 |
| 7 7 2 5 | 15 9 1 2 | 39 104 | 82609 | -0.053603 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.193877
Printed all double excitations greater than 0.049108
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5129 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1564 %
Double Excitation Contribution : 8.8436 %
||T1||/||T2|| : 3.2105
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 | 113 | | 0.945633 |
+-----------------------------------------------------------------------------+
| 6 5 2 6 | 3 15 1 1 | 87 125 | 24639 | 0.121870 |
| 6 5 2 6 | 15 26 1 1 | 99 136 | 26829 | 0.172324 |
| 6 5 1 5 | 10 14 3 2 | 40 153 | 51140 | -0.128038 |
| 5 5 2 5 | 10 14 1 2 | 55 153 | 51155 | -0.094856 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.190952
Printed all double excitations greater than 0.059476
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6453 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.1898 %
Double Excitation Contribution : 96.8102 %
||T1||/||T2|| : 0.1815
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 | 112 | | 0.052403 |
| 1 6 | 2 1 | 113 | | 0.168041 |
+-----------------------------------------------------------------------------+
| 6 5 2 6 | 3 15 1 1 | 87 125 | 24639 | 0.541804 |
| 7 7 2 5 | 15 9 1 2 | 39 104 | 82609 | 0.772788 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9601
Printed all single excitations greater than 0.035720
Printed all double excitations greater than 0.196784
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= 0.312842
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.161321 4.389762
2 0.313431 8.528883
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= 0.313431
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.161321 4.389765
2 0.313430 8.528852
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -192.581208296633719
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3898 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0915 %
Double Excitation Contribution : 5.9085 %
||T1||/||T2|| : 3.9906
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 | 112 | | 0.959187 |
+-----------------------------------------------------------------------------+
| 6 5 2 6 | 3 15 1 1 | 87 125 | 24639 | -0.110739 |
| 6 5 2 6 | 15 26 1 1 | 99 136 | 26829 | -0.063955 |
| 6 5 1 5 | 4 13 1 2 | 4 152 | 50958 | -0.086615 |
| 1 5 6 5 | 24 12 1 2 | 135 151 | 50943 | -0.117640 |
| 7 7 2 5 | 15 9 1 2 | 39 104 | 82609 | -0.052523 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.194002
Printed all double excitations greater than 0.048615
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5289 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6682 %
Double Excitation Contribution : 8.3318 %
||T1||/||T2|| : 3.3170
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 | 113 | | 0.948038 |
+-----------------------------------------------------------------------------+
| 6 5 2 6 | 3 15 1 1 | 87 125 | 24639 | 0.118242 |
| 6 5 2 6 | 15 26 1 1 | 99 136 | 26829 | 0.161711 |
| 6 5 1 5 | 10 14 3 2 | 40 153 | 51140 | -0.127550 |
| 5 5 2 5 | 10 14 1 2 | 55 153 | 51155 | -0.094739 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.191487
Printed all double excitations greater than 0.057730
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.161321
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.161375 4.391251
Converged root to diff. -0.000055 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -192.733262350739778
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3913 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2835 %
Double Excitation Contribution : 5.7165 %
||T1||/||T2|| : 4.0612
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 | 112 | | 0.960013 |
+-----------------------------------------------------------------------------+
| 6 5 2 6 | 3 15 1 1 | 87 125 | 24639 | -0.106418 |
| 6 5 2 6 | 15 26 1 1 | 99 136 | 26829 | -0.060911 |
| 6 5 1 5 | 4 13 1 2 | 4 152 | 50958 | -0.085680 |
| 1 5 6 5 | 24 12 1 2 | 135 151 | 50943 | -0.116976 |
| 7 7 2 5 | 15 9 1 2 | 39 104 | 82609 | -0.050675 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.194199
Printed all double excitations greater than 0.047818
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 173886
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= 0.586153
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1437887692 3.9126914451
2 0.3046931254 8.2911217026
3 0.3578269992 9.7369679553
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -192.750849074340806
@@ 6 2 -192.589944718144352
@@ 6 3 -192.536810844411946
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9127 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5327 %
Double Excitation Contribution (+/-): 0.2909 % / 1.1764 %
||T1||/||T2|| : 8.1946
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 | 112 | | 0.981746 |
+-----------------------------------------------------------------------------+
| 6 5 2 6 | 15 26 1 1 | 99 136 | (-) 26829 | -0.042024 |
| 6 5 1 5 | 4 13 1 2 | 4 152 | (+) 50958 | -0.035389 |
| 6 5 1 5 | 4 13 1 2 | 4 152 | (-) 50958 | 0.045339 |
| 1 5 6 5 | 24 12 1 2 | 135 151 | (-) 50943 | 0.054692 |
| 7 7 2 5 | 15 9 1 2 | 39 104 | (-) 82609 | 0.032835 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.198527
Printed all double excitations greater than 0.024227
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2911 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3021 %
Double Excitation Contribution (+/-): 2.6548 % / 3.0430 %
||T1||/||T2|| : 4.0682
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 | 113 | | 0.962636 |
+-----------------------------------------------------------------------------+
| 6 5 2 6 | 3 15 1 1 | 87 125 | (-) 24639 | 0.091794 |
| 6 5 2 6 | 15 26 1 1 | 99 136 | (-) 26829 | 0.109677 |
| 6 5 1 5 | 10 14 3 2 | 40 153 | (-) 51140 | 0.057455 |
| 5 5 2 5 | 10 14 1 2 | 55 153 | (-) 51155 | 0.050342 |
| 7 7 2 5 | 15 9 1 2 | 39 104 | (+) 82609 | -0.152692 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.194219
Printed all double excitations greater than 0.047740
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.7370 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.5106 %
Double Excitation Contribution (+/-): 66.9505 % / 26.5389 %
||T1||/||T2|| : 0.2639
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 | 113 | | -0.246104 |
+-----------------------------------------------------------------------------+
| 6 5 2 6 | 3 15 1 1 | 87 125 | (-) 24639 | -0.370745 |
| 6 5 2 6 | 15 26 1 1 | 99 136 | (-) 26829 | -0.219314 |
| 7 7 2 5 | 15 9 1 2 | 39 104 | (+) 82609 | -0.805295 |
| 7 7 2 5 | 15 9 1 2 | 39 104 | (-) 82609 | -0.244828 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.051032
Printed all double excitations greater than 0.193380
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= 0.357827
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143614 3.907936
2 0.307342 8.363194
3 0.377372 10.268805
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= 0.377372
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143628 3.908307
2 0.307179 8.358754
3 0.375903 10.228828
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= 0.375903
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143623 3.908186
2 0.307178 8.358726
3 0.376014 10.231865
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= 0.376014
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143624 3.908196
2 0.307178 8.358728
3 0.376006 10.231634
Converged root to diff. 0.000008 for root 3 in 5 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -192.518632194934014
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9082 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6143 %
Double Excitation Contribution (+/-): 0.2799 % / 1.1058 %
||T1||/||T2|| : 8.4361
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 | 112 | | 0.981981 |
+-----------------------------------------------------------------------------+
| 6 5 2 6 | 15 26 1 1 | 99 136 | (-) 26829 | -0.038182 |
| 6 5 1 5 | 4 13 1 2 | 4 152 | (+) 50958 | -0.034392 |
| 6 5 1 5 | 4 13 1 2 | 4 152 | (-) 50958 | 0.044754 |
| 1 5 6 5 | 24 12 1 2 | 135 151 | (-) 50943 | 0.053674 |
| 7 7 2 5 | 15 9 1 2 | 39 104 | (-) 82609 | 0.029930 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.198610
Printed all double excitations greater than 0.023543
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3587 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8750 %
Double Excitation Contribution (+/-): 1.6444 % / 2.4805 %
||T1||/||T2|| : 4.8211
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 | 113 | | 0.969738 |
+-----------------------------------------------------------------------------+
| 6 5 2 6 | 3 15 1 1 | 87 125 | (-) 24639 | 0.081676 |
| 6 5 2 6 | 15 26 1 1 | 99 136 | (-) 26829 | 0.091881 |
| 6 5 1 5 | 10 14 3 2 | 40 153 | (-) 51140 | 0.057096 |
| 5 5 2 5 | 10 14 1 2 | 55 153 | (-) 51155 | 0.049781 |
| 7 7 2 5 | 15 9 1 2 | 39 104 | (+) 82609 | -0.115508 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.195832
Printed all double excitations greater than 0.040620
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.2316 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.7591 %
Double Excitation Contribution (+/-): 36.5129 % / 59.7279 %
||T1||/||T2|| : 0.1976
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 | 112 | | 0.108141 |
| 1 6 | 2 1 | 113 | | -0.159757 |
+-----------------------------------------------------------------------------+
| 6 5 2 6 | 3 15 1 1 | 87 125 | (-) 24639 | -0.420060 |
| 7 7 2 5 | 15 9 1 2 | 39 104 | (+) 82609 | -0.593275 |
| 7 7 2 5 | 15 9 1 2 | 39 104 | (-) 82609 | -0.608718 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.038777
Printed all double excitations greater than 0.196205
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= 0.307178
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143580 3.907013
2 0.307724 8.373605
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= 0.307724
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143582 3.907057
2 0.307725 8.373629
Converged root to diff. -0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -192.586912626195044
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9071 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6354 %
Double Excitation Contribution (+/-): 0.2769 % / 1.0877 %
||T1||/||T2|| : 8.5018
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 | 112 | | 0.982043 |
+-----------------------------------------------------------------------------+
| 6 5 2 6 | 15 26 1 1 | 99 136 | (-) 26829 | -0.037211 |
| 6 5 1 5 | 4 13 1 2 | 4 152 | (+) 50958 | -0.034099 |
| 6 5 1 5 | 4 13 1 2 | 4 152 | (-) 50958 | 0.044555 |
| 1 5 6 5 | 24 12 1 2 | 135 151 | (-) 50943 | 0.053371 |
| 7 7 2 5 | 15 9 1 2 | 39 104 | (-) 82609 | 0.029209 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.198631
Printed all double excitations greater than 0.023363
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3736 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1839 %
Double Excitation Contribution (+/-): 1.4678 % / 2.3482 %
||T1||/||T2|| : 5.0205
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 | 113 | | 0.971090 |
+-----------------------------------------------------------------------------+
| 6 5 2 6 | 3 15 1 1 | 87 125 | (-) 24639 | 0.078776 |
| 6 5 2 6 | 15 26 1 1 | 99 136 | (-) 26829 | 0.087487 |
| 6 5 1 5 | 10 14 3 2 | 40 153 | (-) 51140 | 0.056966 |
| 5 5 2 5 | 10 14 1 2 | 55 153 | (-) 51155 | 0.049573 |
| 7 7 2 5 | 15 9 1 2 | 39 104 | (+) 82609 | -0.107733 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.196147
Printed all double excitations greater than 0.039069
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.143582
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143479 3.904265
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.143479
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143479 3.904258
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -192.751159005038687
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9043 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6765 %
Double Excitation Contribution (+/-): 0.2711 % / 1.0524 %
||T1||/||T2|| : 8.6347
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 | 112 | | 0.982180 |
+-----------------------------------------------------------------------------+
| 6 5 2 6 | 15 26 1 1 | 99 136 | (-) 26829 | -0.035252 |
| 6 5 1 5 | 4 13 1 2 | 4 152 | (+) 50958 | -0.033540 |
| 6 5 1 5 | 4 13 1 2 | 4 152 | (-) 50958 | 0.044187 |
| 1 5 6 5 | 24 12 1 2 | 135 151 | (-) 50943 | 0.052783 |
| 7 7 2 5 | 15 9 1 2 | 39 104 | (-) 82609 | 0.027728 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.198672
Printed all double excitations greater than 0.023009
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 87016
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= 0.609749
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1611554643 4.3852632574
2 0.3101715793 8.4401980147
3 0.3707875839 10.0896434049
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -192.733482379261829
@@ 7 2 -192.584466264312795
@@ 7 3 -192.523850259720831
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3853 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5351 %
Double Excitation Contribution : 6.4649 %
||T1||/||T2|| : 3.8037
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 | 120 | | 0.956790 |
+-----------------------------------------------------------------------------+
| 6 5 2 7 | 11 7 1 1 | 95 125 | 24647 | -0.072908 |
| 7 5 3 7 | 8 18 1 1 | 107 136 | 26837 | -0.122925 |
| 3 5 5 5 | 9 23 2 2 | 105 162 | 67119 | -0.088898 |
| 1 5 7 5 | 1 23 1 2 | 120 162 | 67134 | -0.119096 |
| 8 5 1 6 | 5 16 3 1 | 21 126 | 84791 | -0.057459 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.193427
Printed all double excitations greater than 0.050852
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4402 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.7747 %
Double Excitation Contribution : 11.2253 %
||T1||/||T2|| : 2.8122
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 | 121 | | 0.934087 |
+-----------------------------------------------------------------------------+
| 6 5 2 7 | 11 7 1 1 | 95 125 | 24647 | 0.216094 |
| 7 5 3 7 | 8 18 1 1 | 107 136 | 26837 | 0.131772 |
| 7 5 1 5 | 10 25 1 2 | 10 164 | 67316 | -0.094392 |
| 7 5 1 5 | 10 25 2 2 | 25 164 | 67331 | -0.129353 |
| 8 5 1 6 | 5 16 3 1 | 21 126 | 84791 | -0.077007 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.188441
Printed all double excitations greater than 0.067008
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0896 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.0067 %
Double Excitation Contribution : 92.9933 %
||T1||/||T2|| : 0.2745
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 | 121 | | 0.258268 |
+-----------------------------------------------------------------------------+
| 7 5 3 7 | 8 18 1 1 | 107 136 | 26837 | 0.520310 |
| 8 5 1 6 | 5 16 3 1 | 21 126 | 84791 | 0.764422 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9601
Printed all single excitations greater than 0.052940
Printed all double excitations greater than 0.192866
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= 0.370788
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.161296 4.389097
2 0.313016 8.517594
3 0.392906 10.691519
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= 0.392906
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.161286 4.388817
2 0.312838 8.512747
3 0.391077 10.641745
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= 0.391077
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.161286 4.388805
2 0.312843 8.512887
3 0.391219 10.645621
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= 0.391219
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.161286 4.388806
2 0.312842 8.512877
3 0.391208 10.645320
Converged root to diff. 0.000011 for root 3 in 5 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -192.503429535983543
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3888 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9709 %
Double Excitation Contribution : 6.0291 %
||T1||/||T2|| : 3.9479
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 | 120 | | 0.958667 |
+-----------------------------------------------------------------------------+
| 6 5 2 7 | 11 7 1 1 | 95 125 | 24647 | -0.065898 |
| 7 5 3 7 | 8 18 1 1 | 107 136 | 26837 | -0.113407 |
| 3 5 5 5 | 9 23 2 2 | 105 162 | 67119 | -0.087174 |
| 1 5 7 5 | 1 23 1 2 | 120 162 | 67134 | -0.118032 |
| 8 5 1 6 | 5 16 3 1 | 21 126 | 84791 | -0.053603 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.193877
Printed all double excitations greater than 0.049108
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5129 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1564 %
Double Excitation Contribution : 8.8436 %
||T1||/||T2|| : 3.2105
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 | 121 | | 0.945633 |
+-----------------------------------------------------------------------------+
| 6 5 2 7 | 11 7 1 1 | 95 125 | 24647 | 0.172324 |
| 7 5 3 7 | 8 18 1 1 | 107 136 | 26837 | 0.121870 |
| 7 5 1 5 | 10 25 1 2 | 10 164 | 67316 | -0.094856 |
| 7 5 1 5 | 10 25 2 2 | 25 164 | 67331 | -0.128038 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.190952
Printed all double excitations greater than 0.059476
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6453 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.1898 %
Double Excitation Contribution : 96.8102 %
||T1||/||T2|| : 0.1815
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 | 120 | | 0.052403 |
| 1 7 | 2 1 | 121 | | 0.168041 |
+-----------------------------------------------------------------------------+
| 7 5 3 7 | 8 18 1 1 | 107 136 | 26837 | 0.541804 |
| 8 5 1 6 | 5 16 3 1 | 21 126 | 84791 | 0.772787 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9601
Printed all single excitations greater than 0.035720
Printed all double excitations greater than 0.196784
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= 0.312842
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.161321 4.389762
2 0.313431 8.528883
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= 0.313431
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.161321 4.389765
2 0.313430 8.528852
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -192.581208296635282
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3898 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0915 %
Double Excitation Contribution : 5.9085 %
||T1||/||T2|| : 3.9906
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 | 120 | | 0.959187 |
+-----------------------------------------------------------------------------+
| 6 5 2 7 | 11 7 1 1 | 95 125 | 24647 | -0.063955 |
| 7 5 3 7 | 8 18 1 1 | 107 136 | 26837 | -0.110739 |
| 3 5 5 5 | 9 23 2 2 | 105 162 | 67119 | -0.086615 |
| 1 5 7 5 | 1 23 1 2 | 120 162 | 67134 | -0.117640 |
| 8 5 1 6 | 5 16 3 1 | 21 126 | 84791 | -0.052523 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.194002
Printed all double excitations greater than 0.048615
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5289 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6682 %
Double Excitation Contribution : 8.3318 %
||T1||/||T2|| : 3.3170
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 | 121 | | 0.948038 |
+-----------------------------------------------------------------------------+
| 6 5 2 7 | 11 7 1 1 | 95 125 | 24647 | 0.161711 |
| 7 5 3 7 | 8 18 1 1 | 107 136 | 26837 | 0.118242 |
| 7 5 1 5 | 10 25 1 2 | 10 164 | 67316 | -0.094739 |
| 7 5 1 5 | 10 25 2 2 | 25 164 | 67331 | -0.127550 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.191487
Printed all double excitations greater than 0.057730
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.161321
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.161375 4.391251
Converged root to diff. -0.000055 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -192.733262350739665
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3913 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2835 %
Double Excitation Contribution : 5.7165 %
||T1||/||T2|| : 4.0612
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 | 120 | | 0.960013 |
+-----------------------------------------------------------------------------+
| 6 5 2 7 | 11 7 1 1 | 95 125 | 24647 | -0.060911 |
| 7 5 3 7 | 8 18 1 1 | 107 136 | 26837 | -0.106418 |
| 3 5 5 5 | 9 23 2 2 | 105 162 | 67119 | -0.085680 |
| 1 5 7 5 | 1 23 1 2 | 120 162 | 67134 | -0.116976 |
| 8 5 1 6 | 5 16 3 1 | 21 126 | 84791 | -0.050675 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.194199
Printed all double excitations greater than 0.047818
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 173886
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= 0.586153
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1437887692 3.9126914440
2 0.3046931256 8.2911217077
3 0.3578269997 9.7369679698
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -192.750849074383183
@@ 7 2 -192.589944717957280
@@ 7 3 -192.536810843880318
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9127 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5327 %
Double Excitation Contribution (+/-): 0.2909 % / 1.1764 %
||T1||/||T2|| : 8.1946
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 | 120 | | 0.981746 |
+-----------------------------------------------------------------------------+
| 6 5 2 7 | 11 7 1 1 | 95 125 | (-) 24647 | -0.042024 |
| 2 7 5 6 | 9 7 1 1 | 90 77 | (+) 40094 | 0.035389 |
| 3 5 5 5 | 9 23 2 2 | 105 162 | (-) 67119 | 0.045339 |
| 1 5 7 5 | 1 23 1 2 | 120 162 | (-) 67134 | 0.054692 |
| 8 5 1 6 | 5 16 3 1 | 21 126 | (-) 84791 | 0.032834 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.198527
Printed all double excitations greater than 0.024227
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2911 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3021 %
Double Excitation Contribution (+/-): 2.6548 % / 3.0430 %
||T1||/||T2|| : 4.0682
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 | 121 | | 0.962636 |
+-----------------------------------------------------------------------------+
| 6 5 2 7 | 11 7 1 1 | 95 125 | (+) 24647 | 0.152692 |
| 6 5 2 7 | 11 7 1 1 | 95 125 | (-) 24647 | 0.109679 |
| 7 5 3 7 | 8 18 1 1 | 107 136 | (-) 26837 | 0.091792 |
| 7 5 1 5 | 10 25 1 2 | 10 164 | (-) 67316 | 0.050342 |
| 7 5 1 5 | 10 25 2 2 | 25 164 | (-) 67331 | 0.057455 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.194219
Printed all double excitations greater than 0.047740
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.7370 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.5106 %
Double Excitation Contribution (+/-): 66.9505 % / 26.5389 %
||T1||/||T2|| : 0.2639
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 | 121 | | -0.246104 |
+-----------------------------------------------------------------------------+
| 6 5 2 7 | 11 7 1 1 | 95 125 | (+) 24647 | 0.805295 |
| 6 5 2 7 | 11 7 1 1 | 95 125 | (-) 24647 | -0.219280 |
| 7 5 3 7 | 8 18 1 1 | 107 136 | (-) 26837 | -0.370779 |
| 8 5 1 6 | 5 16 3 1 | 21 126 | (-) 84791 | -0.244794 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.051032
Printed all double excitations greater than 0.193380
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= 0.357827
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143614 3.907936
2 0.307342 8.363194
3 0.377372 10.268805
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= 0.377372
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143628 3.908307
2 0.307179 8.358754
3 0.375903 10.228828
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= 0.375903
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143623 3.908186
2 0.307178 8.358726
3 0.376014 10.231865
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= 0.376014
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143624 3.908196
2 0.307178 8.358728
3 0.376006 10.231634
Converged root to diff. 0.000008 for root 3 in 5 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -192.518632194914403
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9082 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6143 %
Double Excitation Contribution (+/-): 0.2799 % / 1.1058 %
||T1||/||T2|| : 8.4361
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 | 120 | | 0.981981 |
+-----------------------------------------------------------------------------+
| 6 5 2 7 | 11 7 1 1 | 95 125 | (-) 24647 | -0.038181 |
| 2 7 5 6 | 9 7 1 1 | 90 77 | (+) 40094 | 0.034392 |
| 3 5 5 5 | 9 23 2 2 | 105 162 | (-) 67119 | 0.044754 |
| 1 5 7 5 | 1 23 1 2 | 120 162 | (-) 67134 | 0.053674 |
| 8 5 1 6 | 5 16 3 1 | 21 126 | (-) 84791 | 0.029931 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.198610
Printed all double excitations greater than 0.023543
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3587 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8750 %
Double Excitation Contribution (+/-): 1.6444 % / 2.4805 %
||T1||/||T2|| : 4.8211
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 | 121 | | 0.969738 |
+-----------------------------------------------------------------------------+
| 6 5 2 7 | 11 7 1 1 | 95 125 | (+) 24647 | 0.115508 |
| 6 5 2 7 | 11 7 1 1 | 95 125 | (-) 24647 | 0.091882 |
| 7 5 3 7 | 8 18 1 1 | 107 136 | (-) 26837 | 0.081675 |
| 7 5 1 5 | 10 25 1 2 | 10 164 | (-) 67316 | 0.049781 |
| 7 5 1 5 | 10 25 2 2 | 25 164 | (-) 67331 | 0.057096 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.195832
Printed all double excitations greater than 0.040620
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.2316 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.7591 %
Double Excitation Contribution (+/-): 36.5092 % / 59.7316 %
||T1||/||T2|| : 0.1976
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 | 120 | | 0.108147 |
| 1 7 | 2 1 | 121 | | -0.159754 |
+-----------------------------------------------------------------------------+
| 6 5 2 7 | 11 7 1 1 | 95 125 | (+) 24647 | 0.593245 |
| 7 5 3 7 | 8 18 1 1 | 107 136 | (-) 26837 | -0.420191 |
| 8 5 1 6 | 5 16 3 1 | 21 126 | (-) 84791 | -0.608615 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.038777
Printed all double excitations greater than 0.196205
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= 0.307178
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143580 3.907013
2 0.307724 8.373605
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= 0.307724
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143582 3.907057
2 0.307725 8.373629
Converged root to diff. -0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -192.586912626472071
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9071 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6354 %
Double Excitation Contribution (+/-): 0.2769 % / 1.0877 %
||T1||/||T2|| : 8.5018
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 | 120 | | 0.982043 |
+-----------------------------------------------------------------------------+
| 6 5 2 7 | 11 7 1 1 | 95 125 | (-) 24647 | -0.037211 |
| 2 7 5 6 | 9 7 1 1 | 90 77 | (+) 40094 | 0.034099 |
| 3 5 5 5 | 9 23 2 2 | 105 162 | (-) 67119 | 0.044555 |
| 1 5 7 5 | 1 23 1 2 | 120 162 | (-) 67134 | 0.053371 |
| 8 5 1 6 | 5 16 3 1 | 21 126 | (-) 84791 | 0.029209 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.198631
Printed all double excitations greater than 0.023363
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3736 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1839 %
Double Excitation Contribution (+/-): 1.4678 % / 2.3482 %
||T1||/||T2|| : 5.0205
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 | 121 | | 0.971090 |
+-----------------------------------------------------------------------------+
| 6 5 2 7 | 11 7 1 1 | 95 125 | (+) 24647 | 0.107733 |
| 6 5 2 7 | 11 7 1 1 | 95 125 | (-) 24647 | 0.087487 |
| 7 5 3 7 | 8 18 1 1 | 107 136 | (-) 26837 | 0.078776 |
| 7 5 1 5 | 10 25 1 2 | 10 164 | (-) 67316 | 0.049573 |
| 7 5 1 5 | 10 25 2 2 | 25 164 | (-) 67331 | 0.056966 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.196147
Printed all double excitations greater than 0.039069
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.143582
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143479 3.904265
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.143479
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143479 3.904258
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -192.751159005060998
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9043 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6765 %
Double Excitation Contribution (+/-): 0.2711 % / 1.0524 %
||T1||/||T2|| : 8.6347
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 | 120 | | 0.982180 |
+-----------------------------------------------------------------------------+
| 6 5 2 7 | 11 7 1 1 | 95 125 | (-) 24647 | -0.035252 |
| 2 7 5 6 | 9 7 1 1 | 90 77 | (+) 40094 | 0.033540 |
| 3 5 5 5 | 9 23 2 2 | 105 162 | (-) 67119 | 0.044187 |
| 1 5 7 5 | 1 23 1 2 | 120 162 | (-) 67134 | 0.052783 |
| 8 5 1 6 | 5 16 3 1 | 21 126 | (-) 84791 | 0.027728 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.198672
Printed all double excitations greater than 0.023009
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 82232
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= 0.636956
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1391622073 3.7867962902
2 0.1450036551 3.9457501708
3 0.3688139432 10.0359379108
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -192.755475636295841
@@ 8 2 -192.749634188488159
@@ 8 3 -192.525823900376054
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7868 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0441 %
Double Excitation Contribution : 4.9559 %
||T1||/||T2|| : 4.3792
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 | 86 | | 0.687909 |
| 3 6 | 1 1 | 71 | | 0.687909 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | -0.090404 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | 76405 | -0.075310 |
| 8 6 1 6 | 5 3 2 1 | 13 170 | 79345 | -0.075310 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | -0.090404 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.194981
Printed all double excitations greater than 0.044524
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.9458 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5223 %
Double Excitation Contribution : 4.4777 %
||T1||/||T2|| : 4.6188
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 | 86 | | 0.689537 |
| 3 6 | 1 1 | 71 | | -0.689537 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | 0.091659 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | 76405 | 0.072416 |
| 8 6 1 6 | 5 3 2 1 | 13 170 | 79345 | -0.072416 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | -0.091659 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.195471
Printed all double excitations greater than 0.042321
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0359 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6610 %
Double Excitation Contribution : 99.3390 %
||T1||/||T2|| : 0.0816
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 | 86 | | -0.057153 |
| 3 6 | 1 1 | 71 | | 0.057153 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 8 2 1 1 | 119 112 | 36125 | 0.693396 |
| 3 5 5 6 | 15 10 2 1 | 111 120 | 58601 | -0.693396 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.016261
Printed all double excitations greater than 0.199338
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= 0.368814
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.138807 3.777134
2 0.144615 3.935165
3 0.396961 10.801858
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= 0.396961
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.138841 3.778051
2 0.144650 3.936139
3 0.394380 10.731613
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= 0.394380
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.138837 3.777943
2 0.144646 3.936018
3 0.394619 10.738138
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= 0.394619
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.138837 3.777953
2 0.144646 3.936030
3 0.394597 10.737534
Converged root to diff. 0.000022 for root 3 in 5 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -192.500040722094184
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7780 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2104 %
Double Excitation Contribution : 4.7896 %
||T1||/||T2|| : 4.4585
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 | 86 | | 0.688511 |
| 3 6 | 1 1 | 71 | | 0.688511 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | -0.088685 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | 76405 | -0.073883 |
| 8 6 1 6 | 5 3 2 1 | 13 170 | 79345 | -0.073883 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | -0.088685 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.195152
Printed all double excitations greater than 0.043771
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.9360 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6719 %
Double Excitation Contribution : 4.3281 %
||T1||/||T2|| : 4.7016
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 | 86 | | 0.690079 |
| 3 6 | 1 1 | 71 | | -0.690079 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | 0.089877 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | 76405 | 0.070779 |
| 8 6 1 6 | 5 3 2 1 | 13 170 | 79345 | -0.070779 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | -0.089877 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.195624
Printed all double excitations greater than 0.041608
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7375 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5132 %
Double Excitation Contribution : 99.4868 %
||T1||/||T2|| : 0.0718
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 | 86 | | -0.050309 |
| 3 6 | 1 1 | 71 | | 0.050309 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 8 2 1 1 | 119 112 | 36125 | 0.692573 |
| 3 5 5 6 | 15 10 2 1 | 111 120 | 58601 | -0.692573 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.014328
Printed all double excitations greater than 0.199486
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= 0.144646
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.138593 3.771307
2 0.144375 3.928637
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= 0.144375
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.138593 3.771298
2 0.144374 3.928627
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -192.750263467857451
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7713 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3421 %
Double Excitation Contribution : 4.6579 %
||T1||/||T2|| : 4.5242
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 | 86 | | 0.688988 |
| 3 6 | 1 1 | 71 | | 0.688988 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | -0.087248 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | 76405 | -0.072640 |
| 8 6 1 6 | 5 3 2 1 | 13 170 | 79345 | -0.072640 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | -0.087248 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.195287
Printed all double excitations greater than 0.043164
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.9286 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7897 %
Double Excitation Contribution : 4.2103 %
||T1||/||T2|| : 4.7698
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 | 86 | | 0.690506 |
| 3 6 | 1 1 | 71 | | -0.690506 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | 0.088402 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | 76405 | 0.069432 |
| 8 6 1 6 | 5 3 2 1 | 13 170 | 79345 | -0.069432 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | -0.088402 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.195744
Printed all double excitations greater than 0.041038
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.138593
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.138588 3.771174
Converged root to diff. 0.000005 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -192.756049728005195
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7712 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3443 %
Double Excitation Contribution : 4.6557 %
||T1||/||T2|| : 4.5254
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 | 86 | | 0.688997 |
| 3 6 | 1 1 | 71 | | 0.688997 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | -0.087226 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | 76405 | -0.072619 |
| 8 6 1 6 | 5 3 2 1 | 13 170 | 79345 | -0.072619 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | -0.087226 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.195289
Printed all double excitations greater than 0.043154
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 164364
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= 0.604634
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1295452575 3.5251057735
2 0.1456784651 3.9641126838
3 0.3552546551 9.6669709122
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -192.765092586123416
@@ 8 2 -192.748959378533783
@@ 8 3 -192.539383188493673
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5251 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7797 %
Double Excitation Contribution (+/-): 0.2231 % / 0.9972 %
||T1||/||T2|| : 8.9970
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 | 86 | | 0.700679 |
| 3 6 | 1 1 | 71 | | 0.700679 |
+-----------------------------------------------------------------------------+
| 5 6 1 7 | 28 1 2 1 | 56 86 | (+) 16886 | 0.022328 |
| 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | 0.042175 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | (+) 76405 | -0.022328 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | 0.037780 |
| 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | 0.037780 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | 0.042175 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.198776
Printed all double excitations greater than 0.022094
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.9641 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4915 %
Double Excitation Contribution (+/-): 0.3020 % / 1.2065 %
||T1||/||T2|| : 8.0802
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 | 86 | | -0.700241 |
| 3 6 | 1 1 | 71 | | 0.700241 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 8 2 1 1 | 119 112 | (-) 36125 | 0.027358 |
| 3 5 5 6 | 15 10 2 1 | 111 120 | (-) 58601 | -0.027358 |
| 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | 0.042226 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | 0.038842 |
| 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | -0.038842 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | -0.042226 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.198486
Printed all double excitations greater than 0.024564
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.6670 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8054 %
Double Excitation Contribution (+/-): 98.6630 % / 0.5316 %
||T1||/||T2|| : 0.0901
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 | 86 | | -0.063174 |
| 3 6 | 1 1 | 71 | | 0.063174 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 8 2 1 1 | 119 112 | (+) 36125 | 0.975533 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.017949
Printed all double excitations greater than 0.199193
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= 0.355255
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.129006 3.510419
2 0.145432 3.957411
3 0.378696 10.304836
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= 0.378696
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.129041 3.511397
2 0.145449 3.957859
3 0.376746 10.251780
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= 0.376746
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.129034 3.511199
2 0.145457 3.958098
3 0.376910 10.256239
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= 0.376910
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.129035 3.511215
2 0.145458 3.958113
3 0.376896 10.255864
Converged root to diff. 0.000014 for root 3 in 5 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -192.517741753167769
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5112 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8175 %
Double Excitation Contribution (+/-): 0.2168 % / 0.9657 %
||T1||/||T2|| : 9.1417
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 | 86 | | 0.700815 |
| 3 6 | 1 1 | 71 | | 0.700815 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | 0.041357 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | 0.036956 |
| 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | 0.036956 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | 0.041357 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.198814
Printed all double excitations greater than 0.021748
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.9581 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5631 %
Double Excitation Contribution (+/-): 0.2831 % / 1.1538 %
||T1||/||T2|| : 8.2822
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 | 86 | | -0.700496 |
| 3 6 | 1 1 | 71 | | 0.700496 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 8 2 1 1 | 119 112 | (-) 36125 | 0.025211 |
| 3 5 5 6 | 15 10 2 1 | 111 120 | (-) 58601 | -0.025211 |
| 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | 0.041353 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | 0.038176 |
| 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | -0.038176 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | -0.041353 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9945
Printed all single excitations greater than 0.198558
Printed all double excitations greater than 0.023974
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.2559 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6416 %
Double Excitation Contribution (+/-): 98.7868 % / 0.5716 %
||T1||/||T2|| : 0.0804
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 | 86 | | -0.056360 |
| 3 6 | 1 1 | 71 | | 0.056360 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 8 2 1 1 | 119 112 | (+) 36125 | 0.974565 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.016021
Printed all double excitations greater than 0.199357
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= 0.145458
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.128661 3.501039
2 0.145273 3.953069
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= 0.145273
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.128660 3.501024
2 0.145272 3.953055
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -192.749365739897200
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5010 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8473 %
Double Excitation Contribution (+/-): 0.2116 % / 0.9411 %
||T1||/||T2|| : 9.2603
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 | 86 | | 0.700924 |
| 3 6 | 1 1 | 71 | | 0.700924 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | 0.040699 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | 0.036291 |
| 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | 0.036291 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | 0.040699 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.198844
Printed all double excitations greater than 0.021473
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.9531 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6140 %
Double Excitation Contribution (+/-): 0.2705 % / 1.1155 %
||T1||/||T2|| : 8.4351
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 | 86 | | -0.700678 |
| 3 6 | 1 1 | 71 | | 0.700678 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 8 2 1 1 | 119 112 | (-) 36125 | 0.023780 |
| 3 5 5 6 | 15 10 2 1 | 111 120 | (-) 58601 | -0.023780 |
| 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | 0.040655 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | 0.037603 |
| 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | -0.037603 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | -0.040655 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.198609
Printed all double excitations greater than 0.023546
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.128660
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.128640 3.500470
Converged root to diff. 0.000020 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -192.765997922510195
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5005 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8490 %
Double Excitation Contribution (+/-): 0.2113 % / 0.9397 %
||T1||/||T2|| : 9.2673
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 | 86 | | 0.700931 |
| 3 6 | 1 1 | 71 | | 0.700931 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | 0.040667 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | 0.036260 |
| 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | 0.036260 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | 0.040667 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.198846
Printed all double excitations greater than 0.021457
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -192.2530105545
Total MP2 energy: -192.8853932733
Total CC2 energy: -192.8873118930
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.5255936 | 14.30213 | 115354.451 | 97.92 |
| ^1Ag | 2 | 0.6693452 | 18.21381 | 146904.294 | 95.69 |
| ^1Ag | 3 | 0.9669992 | 26.31339 | 212231.796 | 0.71 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.4776458 | 12.99740 | 104831.146 | 99.47 |
| ^3Ag | 2 | 0.5016884 | 13.65163 | 110107.869 | 99.35 |
| ^3Ag | 3 | 1.0072907 | 27.40977 | 221074.759 | 0.53 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.1667657 | 4.53793 | 36600.844 | 95.71 |
| ^1B3u | 2 | 0.7925593 | 21.56663 | 173946.650 | 93.94 |
| ^1B3u | 3 | 1.0358912 | 28.18803 | 227351.833 | 0.19 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.1526001 | 4.15246 | 33491.858 | 98.74 |
| ^3B3u | 2 | 0.7704560 | 20.96517 | 169095.535 | 98.58 |
| ^3B3u | 3 | 1.0366448 | 28.20854 | 227517.240 | 0.71 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.1667660 | 4.53793 | 36600.899 | 95.71 |
| ^1B2u | 2 | 0.7925591 | 21.56663 | 173946.617 | 93.94 |
| ^1B2u | 3 | 1.0358912 | 28.18803 | 227351.833 | 0.19 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.1526000 | 4.15246 | 33491.833 | 98.74 |
| ^3B2u | 2 | 0.7704566 | 20.96519 | 169095.682 | 98.58 |
| ^3B2u | 3 | 1.0366445 | 28.20853 | 227517.171 | 0.72 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.5217934 | 14.19872 | 114520.423 | 97.60 |
| ^1B1g | 2 | 0.5255937 | 14.30213 | 115354.481 | 96.88 |
| ^1B1g | 3 | 0.9671067 | 26.31631 | 212255.387 | 0.15 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.5016884 | 13.65163 | 110107.869 | 99.35 |
| ^3B1g | 2 | 0.5199260 | 14.14791 | 114110.559 | 99.14 |
| ^3B1g | 3 | 0.9671078 | 26.31634 | 212255.636 | 0.59 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.1378337 | 3.75065 | 30251.007 | 96.90 |
| ^1B1u | 2 | 0.1667202 | 4.53669 | 36590.844 | 96.32 |
| ^1B1u | 3 | 1.0168144 | 27.66893 | 223164.965 | 0.26 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.1060033 | 2.88450 | 23265.034 | 99.21 |
| ^3B1u | 2 | 0.1264322 | 3.44040 | 27748.668 | 99.12 |
| ^3B1u | 3 | 1.0166692 | 27.66498 | 223133.088 | 0.31 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.1625585 | 4.42344 | 35677.465 | 96.61 |
| ^1B2g | 2 | 0.3170675 | 8.62784 | 69588.266 | 96.44 |
| ^1B2g | 3 | 0.8193019 | 22.29434 | 179815.982 | 97.96 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.1433647 | 3.90115 | 31464.904 | 99.09 |
| ^3B2g | 2 | 0.3122704 | 8.49731 | 68535.439 | 98.82 |
| ^3B2g | 3 | 0.7987691 | 21.73561 | 175309.546 | 99.43 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.1625585 | 4.42344 | 35677.464 | 96.61 |
| ^1B3g | 2 | 0.3170675 | 8.62784 | 69588.266 | 96.44 |
| ^1B3g | 3 | 0.8193020 | 22.29434 | 179815.993 | 97.96 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.1433649 | 3.90116 | 31464.964 | 99.09 |
| ^3B3g | 2 | 0.3122707 | 8.49732 | 68535.498 | 98.82 |
| ^3B3g | 3 | 0.7987707 | 21.73566 | 175309.898 | 99.43 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.1378337 | 3.75064 | 30250.990 | 96.90 |
| ^1Au | 2 | 0.1431494 | 3.89529 | 31417.660 | 97.14 |
| ^1Au | 3 | 1.0169489 | 27.67259 | 223194.474 | 0.06 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.1264320 | 3.44039 | 27748.623 | 99.12 |
| ^3Au | 2 | 0.1439443 | 3.91692 | 31592.111 | 99.00 |
| ^3Au | 3 | 1.0167043 | 27.66593 | 223140.789 | 0.17 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -192.3617183384
2 ^1Ag -192.2179666720
3 ^1Ag -191.9203126721
1 ^3Ag -192.4096660435
2 ^3Ag -192.3856235244
3 ^3Ag -191.8800211672
1 ^1B3u -192.7205461748
2 ^1B3u -192.0947526339
3 ^1B3u -191.8514207100
1 ^3B3u -192.7347117593
2 ^3B3u -192.1168559407
3 ^3B3u -191.8506670635
1 ^1B2u -192.7205459252
2 ^1B2u -192.0947527827
3 ^1B2u -191.8514207130
1 ^3B2u -192.7347118708
2 ^3B2u -192.1168552698
3 ^3B2u -191.8506673783
1 ^1B1g -192.3655184485
2 ^1B1g -192.3617182016
3 ^1B1g -191.9202051820
1 ^3B1g -192.3856235244
2 ^3B1g -192.3673859260
3 ^3B1g -191.9202040460
1 ^1B1u -192.7494781601
2 ^1B1u -192.7205917372
3 ^1B1u -191.8704974882
1 ^3B1u -192.7813085976
2 ^3B1u -192.7608796568
3 ^3B1u -191.8706427265
1 ^1B2g -192.7247534008
2 ^1B2g -192.5702444188
3 ^1B2g -192.0680099857
1 ^3B2g -192.7439472420
2 ^3B2g -192.5750414524
3 ^3B2g -192.0885428190
1 ^1B3g -192.7247534041
2 ^1B3g -192.5702444183
3 ^1B3g -192.0680099365
1 ^3B3g -192.7439469672
2 ^3B3g -192.5750411842
3 ^3B3g -192.0885412151
1 ^1Au -192.7494782379
2 ^1Au -192.7441625009
3 ^1Au -191.8703630325
1 ^3Au -192.7608798610
2 ^3Au -192.7433676408
3 ^3Au -191.8706076409
Total SCF energy: -192.2530105545
Total RSTAR energy: -192.8873118930
Total CCSD energy: -192.8803829088
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.5089934 | 13.85042 | 111711.142 | 67.47 |
| ^1Ag | 2 | 0.5161460 | 14.04505 | 113280.958 | 0.44 |
| ^1Ag | 3 | 0.5334910 | 14.51703 | 117087.740 | 43.52 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.4711626 | 12.82099 | 103408.228 | 98.74 |
| ^3Ag | 2 | 0.4940149 | 13.44283 | 108423.738 | 97.53 |
| ^3Ag | 3 | 0.5413379 | 14.73055 | 118809.927 | 2.48 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.1733802 | 4.71792 | 38052.564 | 95.80 |
| ^1B3u | 2 | 0.5569538 | 15.15548 | 122237.231 | 0.02 |
| ^1B3u | 3 | 0.6564398 | 17.86264 | 144071.884 | 0.04 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.1577667 | 4.29305 | 34625.792 | 98.87 |
| ^3B3u | 2 | 0.5068741 | 13.79275 | 111246.004 | 0.00 |
| ^3B3u | 3 | 0.5329619 | 14.50263 | 116971.606 | 0.00 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.1733802 | 4.71792 | 38052.565 | 95.80 |
| ^1B2u | 2 | 0.5569538 | 15.15548 | 122237.231 | 0.02 |
| ^1B2u | 3 | 0.6564398 | 17.86264 | 144071.884 | 0.04 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.1577668 | 4.29305 | 34625.819 | 98.87 |
| ^3B2u | 2 | 0.5068741 | 13.79275 | 111246.005 | 0.00 |
| ^3B2u | 3 | 0.5538207 | 15.07023 | 121549.599 | 0.77 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.5089933 | 13.85041 | 111711.119 | 53.28 |
| ^1B1g | 2 | 0.5138003 | 13.98122 | 112766.129 | 90.74 |
| ^1B1g | 3 | 0.5334909 | 14.51703 | 117087.725 | 29.70 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.4881573 | 13.28344 | 107138.137 | 26.50 |
| ^3B1g | 2 | 0.4940151 | 13.44283 | 108423.781 | 97.53 |
| ^3B1g | 3 | 0.5155087 | 14.02771 | 113141.086 | 94.53 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.1388123 | 3.77727 | 30465.769 | 96.57 |
| ^1B1u | 2 | 0.1698907 | 4.62296 | 37286.707 | 96.27 |
| ^1B1u | 3 | 0.6848487 | 18.63568 | 150306.907 | 0.05 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.1058733 | 2.88096 | 23236.500 | 99.24 |
| ^3B1u | 2 | 0.1273391 | 3.46507 | 27947.693 | 99.15 |
| ^3B1u | 3 | 0.6340468 | 17.25329 | 139157.184 | 0.06 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.1641170 | 4.46585 | 36019.522 | 96.33 |
| ^1B2g | 2 | 0.3201859 | 8.71270 | 70272.687 | 96.24 |
| ^1B2g | 3 | 0.6097492 | 16.59212 | 133824.481 | 0.24 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.1439439 | 3.91691 | 31592.033 | 99.10 |
| ^3B2g | 2 | 0.3146825 | 8.56295 | 69064.819 | 98.80 |
| ^3B2g | 3 | 0.5861532 | 15.95004 | 128645.766 | 0.21 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.1641170 | 4.46585 | 36019.522 | 96.33 |
| ^1B3g | 2 | 0.3201859 | 8.71270 | 70272.683 | 96.24 |
| ^1B3g | 3 | 0.6097491 | 16.59212 | 133824.454 | 0.24 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.1439439 | 3.91691 | 31592.033 | 99.10 |
| ^3B3g | 2 | 0.3146825 | 8.56295 | 69064.820 | 98.80 |
| ^3B3g | 3 | 0.5861532 | 15.95004 | 128645.766 | 0.21 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.1388123 | 3.77727 | 30465.769 | 96.57 |
| ^1Au | 2 | 0.1442383 | 3.92492 | 31656.643 | 96.90 |
| ^1Au | 3 | 0.6369560 | 17.33245 | 139795.680 | 0.11 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.1273391 | 3.46507 | 27947.692 | 99.15 |
| ^3Au | 2 | 0.1454231 | 3.95716 | 31916.672 | 99.03 |
| ^3Au | 3 | 0.6046340 | 16.45293 | 132701.820 | 0.14 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -192.3713894887
2 ^1Ag -192.3642368837
3 ^1Ag -192.3468919072
1 ^3Ag -192.4092203501
2 ^3Ag -192.3863680056
3 ^3Ag -192.3390450442
1 ^1B3u -192.7070026662
2 ^1B3u -192.3234290987
3 ^1B3u -192.2239431001
1 ^3B3u -192.7226161908
2 ^3B3u -192.3735088140
3 ^3B3u -192.3474210536
1 ^1B2u -192.7070026660
2 ^1B2u -192.3234290979
3 ^1B2u -192.2239431000
1 ^3B2u -192.7226160680
2 ^3B2u -192.3735088112
3 ^3B2u -192.3265621787
1 ^1B1g -192.3713895925
2 ^1B1g -192.3665826171
3 ^1B1g -192.3468919728
1 ^3B1g -192.3922256348
2 ^3B1g -192.3863678083
3 ^3B1g -192.3648741849
1 ^1B1u -192.7415706491
2 ^1B1u -192.7104921709
3 ^1B1u -192.1955342412
1 ^3B1u -192.7745096226
2 ^3B1u -192.7530438502
3 ^3B1u -192.2463361212
1 ^1B2g -192.7162658871
2 ^1B2g -192.5601969865
3 ^1B2g -192.2706337016
1 ^3B2g -192.7364390117
2 ^3B2g -192.5657004342
3 ^3B2g -192.2942296630
1 ^1B3g -192.7162658896
2 ^1B3g -192.5601970022
3 ^1B3g -192.2706338276
1 ^3B3g -192.7364390121
2 ^3B3g -192.5657004340
3 ^3B3g -192.2942296630
1 ^1Au -192.7415706490
2 ^1Au -192.7361446309
3 ^1Au -192.2434269182
1 ^3Au -192.7530438510
2 ^3Au -192.7349598492
3 ^3Au -192.2757489236
Total SCF energy: -192.2530105545
Total RSTAR energy: -192.8803829088
Total CC3 energy: -192.8946378436
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.3315350 | 9.02153 | 72763.518 | 0.01 |
| ^1Ag | 2 | 0.3349267 | 9.11382 | 73507.905 | 0.67 |
| ^1Ag | 3 | 0.3808465 | 10.36336 | 83586.154 | 0.35 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.3447878 | 9.38215 | 75672.168 | 5.30 |
| ^3Ag | 2 | 0.3471302 | 9.44589 | 76186.274 | 0.80 |
| ^3Ag | 3 | 0.3759895 | 10.23119 | 82520.155 | 8.25 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.1706486 | 4.64359 | 37453.046 | 93.50 |
| ^1B3u | 2 | 0.3439004 | 9.35801 | 75477.424 | 0.39 |
| ^1B3u | 3 | 0.4527113 | 12.31890 | 99358.648 | 0.03 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.1568640 | 4.26849 | 34427.663 | 98.19 |
| ^3B3u | 2 | 0.3157464 | 8.59190 | 69298.330 | 0.14 |
| ^3B3u | 3 | 0.3429421 | 9.33193 | 75267.083 | 0.00 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.1706486 | 4.64359 | 37453.046 | 93.50 |
| ^1B2u | 2 | 0.3439004 | 9.35801 | 75477.424 | 0.39 |
| ^1B2u | 3 | 0.4527113 | 12.31890 | 99358.648 | 0.03 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.1568640 | 4.26849 | 34427.664 | 98.19 |
| ^3B2u | 2 | 0.3157466 | 8.59190 | 69298.366 | 0.14 |
| ^3B2u | 3 | 0.3526813 | 9.59695 | 77404.604 | 1.46 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.3349264 | 9.11381 | 73507.841 | 0.36 |
| ^1B1g | 2 | 0.4029503 | 10.96484 | 88437.375 | 3.62 |
| ^1B1g | 3 | 0.4289773 | 11.67307 | 94149.632 | 3.60 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.2977297 | 8.10164 | 65344.116 | 0.61 |
| ^3B1g | 2 | 0.3471302 | 9.44589 | 76186.279 | 0.80 |
| ^3B1g | 3 | 0.3759893 | 10.23119 | 82520.113 | 8.25 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.1385858 | 3.77111 | 30416.075 | 95.34 |
| ^1B1u | 2 | 0.1682747 | 4.57899 | 36932.018 | 94.77 |
| ^1B1u | 3 | 0.4443274 | 12.09076 | 97518.599 | 0.16 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.1080070 | 2.93902 | 23704.798 | 98.98 |
| ^3B1u | 2 | 0.1286389 | 3.50044 | 28232.975 | 98.85 |
| ^3B1u | 3 | 0.3989520 | 10.85604 | 87559.852 | 0.16 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.1613755 | 4.39125 | 35417.826 | 94.28 |
| ^1B2g | 2 | 0.3134295 | 8.52885 | 68789.834 | 91.67 |
| ^1B2g | 3 | 0.3912083 | 10.64532 | 85860.298 | 3.19 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.1434788 | 3.90426 | 31489.965 | 98.68 |
| ^3B2g | 2 | 0.3077252 | 8.37363 | 67537.878 | 96.18 |
| ^3B2g | 3 | 0.3760056 | 10.23163 | 82523.700 | 3.76 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.1613755 | 4.39125 | 35417.826 | 94.28 |
| ^1B3g | 2 | 0.3134295 | 8.52885 | 68789.834 | 91.67 |
| ^1B3g | 3 | 0.3912083 | 10.64532 | 85860.298 | 3.19 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.1434788 | 3.90426 | 31489.965 | 98.68 |
| ^3B3g | 2 | 0.3077252 | 8.37363 | 67537.878 | 96.18 |
| ^3B3g | 3 | 0.3760056 | 10.23163 | 82523.700 | 3.76 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.1385881 | 3.77117 | 30416.575 | 95.34 |
| ^1Au | 2 | 0.1443744 | 3.92863 | 31686.513 | 95.79 |
| ^1Au | 3 | 0.3945971 | 10.73753 | 86604.057 | 0.51 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.1286399 | 3.50047 | 28233.199 | 98.85 |
| ^3Au | 2 | 0.1452721 | 3.95306 | 31883.541 | 98.61 |
| ^3Au | 3 | 0.3768961 | 10.25586 | 82719.130 | 0.64 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -192.5631028561
2 ^1Ag -192.5597111835
3 ^1Ag -192.5137912993
1 ^3Ag -192.5498500748
2 ^3Ag -192.5475076325
3 ^3Ag -192.5186483508
1 ^1B3u -192.7239892082
2 ^1B3u -192.5507373940
3 ^1B3u -192.4419265268
1 ^3B3u -192.7377738657
2 ^3B3u -192.5788914150
3 ^3B3u -192.5516957754
1 ^1B2u -192.7239892082
2 ^1B2u -192.5507373940
3 ^1B2u -192.4419265268
1 ^3B2u -192.7377738643
2 ^3B2u -192.5788912514
3 ^3B2u -192.5419565148
1 ^1B1g -192.5597114728
2 ^1B1g -192.4916875103
3 ^1B1g -192.4656605533
1 ^3B1g -192.5969081399
2 ^3B1g -192.5475076097
3 ^3B1g -192.5186485403
1 ^1B1u -192.7560520077
2 ^1B1u -192.7263631880
3 ^1B1u -192.4503104108
1 ^3B1u -192.7866308345
2 ^3B1u -192.7659989444
3 ^3B1u -192.4956857977
1 ^1B2g -192.7332623507
2 ^1B2g -192.5812082966
3 ^1B2g -192.5034295360
1 ^3B2g -192.7511590050
2 ^3B2g -192.5869126262
3 ^3B2g -192.5186321949
1 ^1B3g -192.7332623507
2 ^1B3g -192.5812082966
3 ^1B3g -192.5034295360
1 ^3B3g -192.7511590051
2 ^3B3g -192.5869126265
3 ^3B3g -192.5186321949
1 ^1Au -192.7560497280
2 ^1Au -192.7502634679
3 ^1Au -192.5000407221
1 ^3Au -192.7659979225
2 ^3Au -192.7493657399
3 ^3Au -192.5177417532
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 254246.215 66480.586
Date and time (Linux) : Thu Jan 23 14:27:35 2020
Host name : nazare034.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 70 hours 37 minutes 30 seconds
Total wall time used in DALTON: 18 hours 28 minutes 2 seconds
Date and time (Linux) : Thu Jan 23 14:27:35 2020
Host name : nazare034.cluster
Reference in New Issue Copy Permalink