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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Jan 22 20:03:34 2020
Host name : nazare076.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 3.400
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: N2/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 9.00000
Number of symmetry independent centers: 2
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 9 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: D(oo,h)
Symmetry Independent Centres
----------------------------
9 : 0.00000000 0.00000000 1.70000000 Isotope 1
The following elements were found: X Y Z
SYMGRP: Point group information
-------------------------------
@ Full point group is: D(oo,h)
@ Represented as: D2h
@ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
Reflection in the xy-plane
* Group multiplication table
| E C2z C2y C2x i Oxy Oxz Oyz
-----+----------------------------------------
E | E C2z C2y C2x i Oxy Oxz Oyz
C2z | C2z E C2x C2y Oxy i Oyz Oxz
C2y | C2y C2x E C2z Oxz Oyz i Oxy
C2x | C2x C2y C2z E Oyz Oxz Oxy i
i | i Oxy Oxz Oyz E C2z C2y C2x
Oxy | Oxy i Oyz Oxz C2z E C2x C2y
Oxz | Oxz Oyz i Oxy C2y C2x E C2z
Oyz | Oyz Oxz Oxy i C2x C2y C2z E
* Character table
| E C2z C2y C2x i Oxy Oxz Oyz
-----+----------------------------------------
Ag | 1 1 1 1 1 1 1 1
B3u | 1 -1 -1 1 -1 1 1 -1
B2u | 1 -1 1 -1 -1 1 -1 1
B1g | 1 1 -1 -1 1 1 -1 -1
B1u | 1 1 -1 -1 -1 -1 1 1
B2g | 1 -1 1 -1 1 -1 1 -1
B3g | 1 -1 -1 1 1 -1 -1 1
Au | 1 1 1 1 -1 -1 -1 -1
* Direct product table
| Ag B3u B2u B1g B1u B2g B3g Au
-----+----------------------------------------
Ag | Ag B3u B2u B1g B1u B2g B3g Au
B3u | B3u Ag B1g B2u B2g B1u Au B3g
B2u | B2u B1g Ag B3u B3g Au B1u B2g
B1g | B1g B2u B3u Ag Au B3g B2g B1u
B1u | B1u B2g B3g Au Ag B3u B2u B1g
B2g | B2g B1u Au B3g B3u Ag B1g B2u
B3g | B3g Au B1u B2g B2u B1g Ag B3u
Au | Au B3g B2g B1u B1g B2u B3u Ag
Isotopic Masses
---------------
F _1 18.998403
F _2 18.998403
Total mass: 37.996806 amu
Natural abundance: 100.000 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 1
Total number of atoms: 2
Basis set used is "cc-pVQZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
F 2 9.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
----------------------------------------------------------------------
total: 2 18.0000 166 140
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
F / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 1.7000000000
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.7000000000
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
Symmetry Ag ( 1)
1 F z [ 3 - 6 ]/2
Symmetry B3u ( 2)
2 F x [ 1 + 4 ]/2
Symmetry B2u ( 3)
3 F y [ 2 + 5 ]/2
Symmetry B1u ( 5)
4 F z [ 3 + 6 ]/2
Symmetry B2g ( 6)
5 F x [ 1 - 4 ]/2
Symmetry B3g ( 7)
6 F y [ 2 - 5 ]/2
Interatomic separations (in Angstrom):
--------------------------------------
F _1 F _2
------ ------
F _1: 0.000000
F _2: 1.799203 0.000000
Max interatomic separation is 1.7992 Angstrom ( 3.4000 Bohr)
between atoms 2 and 1, "F _2" and "F _1".
Min YX interatomic separation is 1.7992 Angstrom ( 3.4000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 30.750147 0.000000 1.000000 0.000000
IC 30.750147 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 16435.01 MHz ( 0.548213 cm-1)
@ Nuclear repulsion energy : 23.823529411765 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 30 16 16 8 30 16 16 8
Symmetry Ag ( 1)
1 F s 1 + 2
2 F s 3 + 4
3 F s 5 + 6
4 F s 7 + 8
5 F s 9 + 10
6 F pz 15 - 16
7 F pz 21 - 22
8 F pz 27 - 28
9 F pz 33 - 34
10 F dxx 35 + 36
11 F dyy 41 + 42
12 F dzz 45 + 46
13 F dxx 47 + 48
14 F dyy 53 + 54
15 F dzz 57 + 58
16 F dxx 59 + 60
17 F dyy 65 + 66
18 F dzz 69 + 70
19 F fxxz 75 - 76
20 F fyyz 85 - 86
21 F fzzz 89 - 90
22 F fxxz 95 - 96
23 F fyyz 105 - 106
24 F fzzz 109 - 110
25 F g500 111 + 112
26 F g500 117 + 118
27 F g500 121 + 122
28 F g500 131 + 132
29 F g500 135 + 136
30 F g500 139 + 140
Symmetry B3u( 2)
31 F px 11 + 12
32 F px 17 + 18
33 F px 23 + 24
34 F px 29 + 30
35 F dxz 39 - 40
36 F dxz 51 - 52
37 F dxz 63 - 64
38 F fxxx 71 + 72
39 F fxyy 77 + 78
40 F fxzz 81 + 82
41 F fxxx 91 + 92
42 F fxyy 97 + 98
43 F fxzz 101 + 102
44 F g500 115 - 116
45 F g500 125 - 126
46 F g500 129 - 130
Symmetry B2u( 3)
47 F py 13 + 14
48 F py 19 + 20
49 F py 25 + 26
50 F py 31 + 32
51 F dyz 43 - 44
52 F dyz 55 - 56
53 F dyz 67 - 68
54 F fxxy 73 + 74
55 F fyyy 83 + 84
56 F fyzz 87 + 88
57 F fxxy 93 + 94
58 F fyyy 103 + 104
59 F fyzz 107 + 108
60 F g500 119 - 120
61 F g500 133 - 134
62 F g500 137 - 138
Symmetry B1g( 4)
63 F dxy 37 + 38
64 F dxy 49 + 50
65 F dxy 61 + 62
66 F fxyz 79 - 80
67 F fxyz 99 - 100
68 F g500 113 + 114
69 F g500 123 + 124
70 F g500 127 + 128
Symmetry B1u( 5)
71 F s 1 - 2
72 F s 3 - 4
73 F s 5 - 6
74 F s 7 - 8
75 F s 9 - 10
76 F pz 15 + 16
77 F pz 21 + 22
78 F pz 27 + 28
79 F pz 33 + 34
80 F dxx 35 - 36
81 F dyy 41 - 42
82 F dzz 45 - 46
83 F dxx 47 - 48
84 F dyy 53 - 54
85 F dzz 57 - 58
86 F dxx 59 - 60
87 F dyy 65 - 66
88 F dzz 69 - 70
89 F fxxz 75 + 76
90 F fyyz 85 + 86
91 F fzzz 89 + 90
92 F fxxz 95 + 96
93 F fyyz 105 + 106
94 F fzzz 109 + 110
95 F g500 111 - 112
96 F g500 117 - 118
97 F g500 121 - 122
98 F g500 131 - 132
99 F g500 135 - 136
100 F g500 139 - 140
Symmetry B2g( 6)
101 F px 11 - 12
102 F px 17 - 18
103 F px 23 - 24
104 F px 29 - 30
105 F dxz 39 + 40
106 F dxz 51 + 52
107 F dxz 63 + 64
108 F fxxx 71 - 72
109 F fxyy 77 - 78
110 F fxzz 81 - 82
111 F fxxx 91 - 92
112 F fxyy 97 - 98
113 F fxzz 101 - 102
114 F g500 115 + 116
115 F g500 125 + 126
116 F g500 129 + 130
Symmetry B3g( 7)
117 F py 13 - 14
118 F py 19 - 20
119 F py 25 - 26
120 F py 31 - 32
121 F dyz 43 + 44
122 F dyz 55 + 56
123 F dyz 67 + 68
124 F fxxy 73 - 74
125 F fyyy 83 - 84
126 F fyzz 87 - 88
127 F fxxy 93 - 94
128 F fyyy 103 - 104
129 F fyzz 107 - 108
130 F g500 119 + 120
131 F g500 133 + 134
132 F g500 137 + 138
Symmetry Au ( 8)
133 F dxy 37 - 38
134 F dxy 49 - 50
135 F dxy 61 - 62
136 F fxyz 79 + 80
137 F fxyz 99 + 100
138 F g500 113 - 114
139 F g500 123 - 124
140 F g500 127 - 128
Symmetries of electric field: B3u(2) B2u(3) B1u(5)
Symmetries of magnetic field: B3g(7) B2g(6) B1g(4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
All dipole components are zero by symmetry
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 6230657 ( 12.8% )
HERMIT - Megabytes written: 71.348
Time used in TWOINT is 2.43 seconds
Total CPU time used in HERMIT: 2.62 seconds
Total wall time used in HERMIT: 0.66 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
-26.383841 -1.653783 -0.795295
Huckel EHT eigenvalues for symmetry : 2
-0.764479
Huckel EHT eigenvalues for symmetry : 3
-0.764479
Huckel EHT eigenvalues for symmetry : 5
-26.382569 -1.520667 -0.634245
Huckel EHT eigenvalues for symmetry : 6
-0.695521
Huckel EHT eigenvalues for symmetry : 7
-0.695521
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Jan 22 20:03:35 2020
Host name : nazare076.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 0.22 seconds
WALL time used in FORMSUP is 0.21 seconds
@ 1 -198.618396138 1.60D+00 -1.99D+02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.002189
@ MULPOP F _1 -0.00; F _2 -0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -198.673009306 2.55D-01 -5.46D-02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.002412
@ MULPOP F _1 -0.00; F _2 -0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -198.675764408 4.98D-02 -2.76D-03 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.002537
@ MULPOP F _1 0.00; F _2 0.00;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -198.675990310 1.49D-02 -2.26D-04 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.002343
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 5 -198.676003580 2.74D-03 -1.33D-05 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.002403
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 6 -198.676003968 8.07D-04 -3.88D-07 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.002373
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 7 -198.676003998 1.08D-04 -3.03D-08 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.002381
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 8 -198.676003998 1.04D-05 -5.51D-10 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.002381
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 9 -198.676003998 1.23D-06 -1.20D-11 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.002381
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 10 -198.676003998 2.99D-07 6.54D-13 3 1 1 0 2 1 1 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -198.676003998410 2.99D-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 -26.45001172 -1.65533358 -0.63258560 0.44765728 0.68174279
1.51031837 1.53859453 1.99246393 2.13753871 4.16586025
4.36337517 5.06036491 5.17982139 5.20184567 5.77924962
10.97041077 11.82155889 11.84544104 11.91693383 14.20132286
14.87971401 14.91787027 15.05573776
2 B3u -0.76606565 0.53921247 1.36465528 2.07231727 4.19484211
4.48431963 5.13052214 5.19604788 11.81273519 11.87877730
14.30172387 14.80706930 14.96392479 15.14845526 31.16221998
33.83084768
3 B2u -0.76606565 0.53921247 1.36465528 2.07231727 4.19484211
4.48431963 5.13052214 5.19604788 11.81273519 11.87877730
14.30172387 14.80706930 14.96392479 15.14845526 31.16221998
33.83084768
4 B1g 1.51031837 4.36337517 5.20184567 11.84544104 11.91693383
14.87971401 15.05573776 31.21459965
5 B1u -26.44989478 -1.56536100 -0.10629216 0.51308029 0.85754111
1.63914575 2.01393541 2.27596526 2.88241118 4.56887842
4.93330696 5.10016589 5.29516874 5.49872080 6.73543950
11.31037008 11.86174444 11.91700734 12.03658395 14.32994048
14.89252619 14.90252025
6 B2g -0.71536644 0.65108625 1.93437638 2.20861490 4.50502674
4.74538630 5.21676149 5.66467525 11.88050226 11.89622655
14.30530260 14.88054197 15.15884043 15.46478520 31.46146720
34.01895719
7 B3g -0.71536644 0.65108625 1.93437638 2.20861490 4.50502674
4.74538630 5.21676149 5.66467525 11.88050226 11.89622655
14.30530260 14.88054197 15.15884043 15.46478520 31.46146720
34.01895719
8 Au 1.63914575 4.56887842 5.29516874 11.86174444 11.91700734
14.90252025 15.17235409 31.31077086
E(LUMO) : -0.10629216 au (symmetry 5)
- E(HOMO) : -0.63258560 au (symmetry 1)
------------------------------------------
gap : 0.52629345 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.621 0.317
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -198.676003998410
@ Nuclear repulsion: 23.823529411765
@ Electronic energy: -222.499533410174
@ Final gradient norm: 0.000000298832
Date and time (Linux) : Wed Jan 22 20:03:35 2020
Host name : nazare076.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 22Jan20 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (Ag )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :s 0.7082 -0.0045 0.0009 0.0877 -0.0208 -0.0000 0.0611
2 F :s 0.0038 0.6767 0.0925 0.0481 -0.0208 -0.0000 0.4706
3 F :s -0.0001 0.0067 0.0011 -0.8664 0.2087 -0.0000 -0.5213
4 F :s -0.0013 -0.0021 0.0062 0.0510 -0.0343 0.0000 0.5839
5 F :s -0.0017 -0.0139 0.0232 3.1394 -0.4654 0.0000 0.7753
6 F :pz -0.0029 -0.0267 0.6221 -0.0422 -0.3091 0.0000 -0.3389
7 F :pz 0.0015 0.0035 -0.0128 0.1036 0.6020 -0.0000 -0.0956
8 F :pz 0.0018 -0.0126 0.0358 -0.4687 -2.8861 0.0000 0.3597
9 F :pz 0.0007 0.0030 0.0263 0.2874 1.2576 -0.0000 0.1801
10 F :dxx -0.0006 0.0017 0.0006 -0.0320 0.0069 -0.0033 -0.0157
11 F :dyy -0.0006 0.0017 0.0006 -0.0320 0.0069 0.0033 -0.0157
12 F :dzz -0.0001 0.0009 -0.0007 -0.0325 0.0099 0.0000 -0.0245
13 F :dxx 0.0014 -0.0018 0.0005 -0.0593 0.0130 -0.0294 -0.0236
14 F :dyy 0.0014 -0.0018 0.0005 -0.0593 0.0130 0.0294 -0.0236
15 F :dzz -0.0008 0.0014 -0.0021 -0.0597 0.0155 0.0000 -0.0618
16 F :dxx 0.0001 0.0021 0.0023 -0.5676 0.1149 -0.3671 -0.1453
17 F :dyy 0.0001 0.0021 0.0023 -0.5676 0.1149 0.3671 -0.1453
18 F :dzz 0.0001 0.0051 -0.0148 -0.5810 0.1830 -0.0000 -0.6144
19 F :fxxz -0.0001 -0.0001 0.0002 0.0020 0.0159 -0.0009 -0.0032
20 F :fyyz -0.0001 -0.0001 0.0002 0.0020 0.0159 0.0009 -0.0032
21 F :fzzz -0.0001 -0.0001 0.0008 0.0027 0.0126 0.0000 0.0002
22 F :fxxz -0.0001 0.0016 -0.0039 0.0521 0.2875 0.0065 -0.0276
23 F :fyyz -0.0001 0.0016 -0.0039 0.0521 0.2875 -0.0065 -0.0276
24 F :fzzz -0.0001 0.0003 -0.0002 0.0492 0.2979 -0.0000 -0.0417
25 F :g500 -0.0002 0.0004 0.0001 -0.0105 0.0026 0.0080 -0.0084
26 F :g500 -0.0003 0.0007 0.0001 -0.0211 0.0053 -0.0000 -0.0168
27 F :g500 -0.0001 0.0004 0.0001 -0.0215 0.0064 0.0072 -0.0112
28 F :g500 -0.0002 0.0004 0.0001 -0.0105 0.0026 -0.0080 -0.0084
29 F :g500 -0.0001 0.0004 0.0001 -0.0215 0.0064 -0.0072 -0.0112
30 F :g500 0.0000 0.0002 -0.0001 -0.0105 0.0023 0.0000 -0.0024
Orbital 8 9 10 11 12 13
1 F :s -0.2287 -0.0024 -0.1227 0.0000 0.3936 -0.0899
2 F :s -1.3181 -0.0230 -0.3988 0.0000 0.8534 -0.2383
3 F :s 2.2299 0.0394 1.1971 0.0000 -5.3276 1.1962
4 F :s -2.3582 0.0425 -1.7274 -0.0000 8.5974 -1.8764
5 F :s -3.5087 -0.0356 -0.8472 -0.0000 2.7923 -0.6274
6 F :pz -0.0855 0.7187 0.0627 -0.0000 -0.2148 -0.4031
7 F :pz -0.0927 1.6528 0.4132 0.0000 0.3968 1.1557
8 F :pz 0.2958 -7.2174 -2.8424 -0.0000 -2.0342 -6.3670
9 F :pz 0.0650 0.8854 0.3425 0.0000 0.2192 0.7051
10 F :dxx 0.0753 0.0009 0.0456 -0.0037 -0.1613 0.0109
11 F :dyy 0.0753 0.0009 0.0456 0.0037 -0.1613 0.0109
12 F :dzz 0.0749 0.0029 0.0493 -0.0000 -0.1762 0.0928
13 F :dxx 0.1698 0.0119 0.0923 -0.0049 -0.3937 0.0862
14 F :dyy 0.1698 0.0119 0.0923 0.0049 -0.3937 0.0862
15 F :dzz 0.1367 -0.0196 0.0528 -0.0000 -0.4013 0.0885
16 F :dxx 1.3250 0.1298 0.3711 0.0004 -1.4169 0.4361
17 F :dyy 1.3250 0.1298 0.3711 -0.0004 -1.4169 0.4361
18 F :dzz 1.0606 -0.1571 0.4009 0.0000 -1.3455 0.1187
19 F :fxxz -0.0001 0.0340 0.0584 0.0346 0.0212 0.0636
20 F :fyyz -0.0001 0.0340 0.0584 -0.0346 0.0212 0.0636
21 F :fzzz -0.0014 0.0314 0.0129 -0.0000 0.0201 0.0636
22 F :fxxz -0.0395 0.7645 0.0953 -0.3657 0.2897 0.9562
23 F :fyyz -0.0395 0.7645 0.0953 0.3657 0.2897 0.9562
24 F :fzzz -0.0350 0.7782 0.5523 0.0000 0.3164 0.9024
25 F :g500 0.0243 -0.0018 0.0171 -0.0028 -0.0566 -0.0031
26 F :g500 0.0486 -0.0037 0.0342 0.0000 -0.1131 -0.0062
27 F :g500 0.0557 0.0064 0.0366 -0.0014 -0.1238 0.0493
28 F :g500 0.0243 -0.0018 0.0171 0.0028 -0.0566 -0.0031
29 F :g500 0.0557 0.0064 0.0366 0.0014 -0.1238 0.0493
30 F :g500 0.0296 0.0049 0.0122 -0.0000 -0.0647 0.0468
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :px 0.7035 -0.3502 0.0789 -0.6969 0.0743 -0.0000 0.5706
2 F :px -0.0043 0.4872 0.1878 -1.6305 0.1010 0.0000 -1.2430
3 F :px -0.0039 -2.3119 -0.8128 7.0443 -0.3381 0.0000 6.7316
4 F :px -0.0104 1.1160 0.1733 -0.7012 0.0376 0.0000 -0.6668
5 F :dxz -0.0005 -0.0004 0.0056 0.0011 0.0170 0.0000 -0.0488
6 F :dxz -0.0017 -0.0015 0.0557 0.0123 -0.0135 -0.0000 -0.0050
7 F :dxz -0.0047 0.0104 0.6770 0.0908 0.0427 0.0000 0.1588
8 F :fxxx 0.0001 0.0119 0.0032 -0.0315 0.0102 0.0137 -0.0711
9 F :fxyy 0.0001 0.0119 0.0032 -0.0315 0.0102 -0.0412 -0.0711
10 F :fxzz 0.0007 0.0118 0.0049 -0.0344 -0.0456 -0.0000 -0.0672
11 F :fxxx -0.0006 0.2417 0.0894 -0.7658 -0.0903 -0.1507 -0.9989
12 F :fxyy -0.0006 0.2417 0.0894 -0.7658 -0.0903 0.4520 -0.9989
13 F :fxzz 0.0023 0.2389 0.0728 -0.7469 0.4725 -0.0000 -1.0263
14 F :g500 0.0001 -0.0003 -0.0148 -0.0022 0.0110 0.0002 -0.0314
15 F :g500 0.0001 -0.0003 -0.0148 -0.0022 0.0110 -0.0007 -0.0314
16 F :g500 -0.0000 -0.0004 -0.0135 -0.0024 0.0066 0.0000 -0.0320
Orbital 8 9 10 11
1 F :px -0.2102 -0.0600 0.0000 5.3370
2 F :px 0.3968 0.0866 -0.0000 -2.5347
3 F :px -2.0879 -0.1801 -0.0000 -5.8824
4 F :px 0.2434 0.0424 -0.0000 -1.0790
5 F :dxz -0.1404 0.0062 0.0000 0.0019
6 F :dxz -0.0392 -0.0766 -0.0000 -0.1263
7 F :dxz 0.4231 0.0174 -0.0000 -0.0093
8 F :fxxx 0.0229 0.0024 0.0003 0.0465
9 F :fxyy 0.0229 0.0024 -0.0010 0.0465
10 F :fxzz 0.0165 -0.0091 0.0000 0.0416
11 F :fxxx 0.2982 0.0260 -0.0004 0.5709
12 F :fxyy 0.2982 0.0260 0.0013 0.5709
13 F :fxzz 0.3847 0.0184 0.0000 0.5806
14 F :g500 -0.0899 0.1717 -0.1443 0.0184
15 F :g500 -0.0899 0.1717 0.4330 0.0184
16 F :g500 -0.0908 -0.2099 0.0000 0.0132
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :py 0.7035 -0.3502 0.0789 -0.6969 0.0743 -0.0000 0.5706
2 F :py -0.0043 0.4872 0.1878 -1.6305 0.1010 -0.0000 -1.2430
3 F :py -0.0039 -2.3119 -0.8128 7.0443 -0.3381 0.0000 6.7316
4 F :py -0.0104 1.1160 0.1733 -0.7012 0.0376 -0.0000 -0.6668
5 F :dyz -0.0005 -0.0004 0.0056 0.0011 0.0170 0.0000 -0.0488
6 F :dyz -0.0017 -0.0015 0.0557 0.0123 -0.0135 -0.0000 -0.0050
7 F :dyz -0.0047 0.0104 0.6770 0.0908 0.0427 0.0000 0.1588
8 F :fxxy 0.0001 0.0119 0.0032 -0.0315 0.0102 -0.0412 -0.0711
9 F :fyyy 0.0001 0.0119 0.0032 -0.0315 0.0102 0.0137 -0.0711
10 F :fyzz 0.0007 0.0118 0.0049 -0.0344 -0.0456 -0.0000 -0.0672
11 F :fxxy -0.0006 0.2417 0.0894 -0.7658 -0.0903 0.4520 -0.9989
12 F :fyyy -0.0006 0.2417 0.0894 -0.7658 -0.0903 -0.1507 -0.9989
13 F :fyzz 0.0023 0.2389 0.0728 -0.7469 0.4725 -0.0000 -1.0263
14 F :g500 0.0001 -0.0003 -0.0148 -0.0022 0.0110 -0.0007 -0.0314
15 F :g500 0.0001 -0.0003 -0.0148 -0.0022 0.0110 0.0002 -0.0314
16 F :g500 -0.0000 -0.0004 -0.0135 -0.0024 0.0066 0.0000 -0.0320
Orbital 8 9 10 11
1 F :py -0.2102 -0.0600 0.0000 5.3370
2 F :py 0.3968 0.0866 -0.0000 -2.5347
3 F :py -2.0879 -0.1801 -0.0000 -5.8824
4 F :py 0.2434 0.0424 -0.0000 -1.0790
5 F :dyz -0.1404 0.0062 0.0000 0.0019
6 F :dyz -0.0392 -0.0766 -0.0000 -0.1263
7 F :dyz 0.4231 0.0174 -0.0000 -0.0093
8 F :fxxy 0.0229 0.0024 -0.0010 0.0465
9 F :fyyy 0.0229 0.0024 0.0003 0.0465
10 F :fyzz 0.0165 -0.0091 0.0000 0.0416
11 F :fxxy 0.2982 0.0260 0.0013 0.5709
12 F :fyyy 0.2982 0.0260 -0.0004 0.5709
13 F :fyzz 0.3847 0.0184 0.0000 0.5806
14 F :g500 -0.0899 0.1717 0.4330 0.0184
15 F :g500 -0.0899 0.1717 -0.1443 0.0184
16 F :g500 -0.0908 -0.2099 0.0000 0.0132
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :dxy 0.0067 -0.0074 -0.1489 0.0026 -0.0000 -0.1812 0.0238
2 F :dxy 0.0588 -0.0098 -0.0398 0.0020 0.0000 4.0038 -0.3554
3 F :dxy 0.7343 0.0007 0.4861 -0.0064 0.0000 0.1109 -0.0203
4 F :fxyz 0.0019 0.0693 -0.0024 0.0030 -0.0000 0.0636 0.8112
5 F :fxyz -0.0131 -0.7313 0.0563 0.0049 0.0000 -0.0227 -0.3438
6 F :g500 -0.0159 -0.0055 -0.0967 -0.0773 -0.2041 -0.5066 0.0459
7 F :g500 -0.0159 -0.0055 -0.0967 -0.0773 0.2041 -0.5066 0.0459
8 F :g500 -0.0145 -0.0028 -0.0977 0.4626 0.0000 -0.5094 0.0428
Orbital 8
1 F :dxy -3.7868
2 F :dxy 15.3355
3 F :dxy -0.4390
6 F :g500 -1.6361
7 F :g500 -1.6361
8 F :g500 -1.6345
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :s 0.7082 -0.0044 0.0018 0.0553 0.0748 0.0000 -0.1523
2 F :s 0.0037 0.7038 -0.1103 0.0279 0.1056 -0.0000 -0.9104
3 F :s -0.0001 0.0106 -0.0187 -0.5427 -0.8999 -0.0000 1.4702
4 F :s -0.0014 -0.0039 0.0122 0.1002 -0.6450 0.0000 -1.8155
5 F :s -0.0016 -0.0079 -0.0419 1.6900 5.5538 0.0000 -1.7108
6 F :pz -0.0028 0.0456 0.6978 -0.3046 0.1726 0.0000 -0.4570
7 F :pz 0.0015 -0.0008 0.0250 0.3998 -0.4856 0.0000 -1.0748
8 F :pz 0.0016 -0.0038 -0.1200 -1.8532 2.0715 -0.0000 4.6042
9 F :pz 0.0006 -0.0043 0.1899 1.1250 -2.1346 -0.0000 -0.7889
10 F :dxx -0.0006 0.0021 -0.0012 -0.0205 -0.0272 -0.0033 0.0491
11 F :dyy -0.0006 0.0021 -0.0012 -0.0205 -0.0272 0.0033 0.0491
12 F :dzz -0.0001 0.0007 -0.0004 -0.0202 -0.0299 -0.0000 0.0502
13 F :dxx 0.0014 -0.0013 -0.0012 -0.0364 -0.0629 -0.0336 0.0947
14 F :dyy 0.0014 -0.0013 -0.0012 -0.0364 -0.0629 0.0336 0.0947
15 F :dzz -0.0008 0.0009 -0.0015 -0.0383 -0.0706 -0.0000 0.1261
16 F :dxx 0.0001 0.0042 -0.0093 -0.3327 -0.7464 -0.3773 0.6762
17 F :dyy 0.0001 0.0042 -0.0093 -0.3327 -0.7464 0.3773 0.6762
18 F :dzz 0.0002 0.0009 -0.0024 -0.3659 -0.7227 -0.0000 0.9825
19 F :fxxz -0.0001 -0.0000 0.0008 0.0088 -0.0066 0.0010 -0.0193
20 F :fyyz -0.0001 -0.0000 0.0008 0.0088 -0.0066 -0.0010 -0.0193
21 F :fzzz -0.0000 0.0001 0.0015 0.0087 -0.0070 0.0000 -0.0214
22 F :fxxz -0.0001 0.0002 0.0141 0.1921 -0.2102 -0.0056 -0.5032
23 F :fyyz -0.0001 0.0002 0.0141 0.1921 -0.2102 0.0056 -0.5032
24 F :fzzz -0.0001 0.0005 0.0145 0.1908 -0.2084 0.0000 -0.4919
25 F :g500 -0.0002 0.0004 -0.0003 -0.0070 -0.0094 0.0078 0.0195
26 F :g500 -0.0003 0.0009 -0.0007 -0.0140 -0.0188 0.0000 0.0389
27 F :g500 -0.0001 0.0006 -0.0005 -0.0133 -0.0185 0.0077 0.0328
28 F :g500 -0.0002 0.0004 -0.0003 -0.0070 -0.0094 -0.0078 0.0195
29 F :g500 -0.0001 0.0006 -0.0005 -0.0133 -0.0185 -0.0077 0.0328
30 F :g500 0.0000 0.0001 0.0000 -0.0060 -0.0106 -0.0000 0.0129
Orbital 8 9 10 11 12
1 F :s 0.1698 -0.0617 -0.0000 0.1002 0.2914
2 F :s 0.9655 -0.4156 -0.0000 0.0793 0.6339
3 F :s -1.9298 0.8385 -0.0000 -1.8298 -3.9864
4 F :s 0.8671 -1.2900 0.0000 3.1598 6.3296
5 F :s 6.3967 -0.6788 0.0000 0.6790 2.3678
6 F :pz -0.1415 0.3932 0.0000 0.4538 -0.4576
7 F :pz -0.7346 1.7670 0.0000 -0.6332 0.9600
8 F :pz 2.9209 -6.8720 -0.0000 2.7336 -5.0369
9 F :pz -1.7273 0.2822 -0.0000 -0.1835 0.4511
10 F :dxx -0.0580 0.0222 -0.0065 -0.0762 -0.1276
11 F :dyy -0.0580 0.0222 0.0065 -0.0762 -0.1276
12 F :dzz -0.0539 0.0150 -0.0000 0.0099 -0.1147
13 F :dxx -0.1663 0.0336 -0.0051 -0.1237 -0.2991
14 F :dyy -0.1663 0.0336 0.0051 -0.1237 -0.2991
15 F :dzz -0.0966 0.1304 -0.0000 -0.1832 -0.2933
16 F :dxx -1.5288 0.2143 0.0125 -0.3387 -1.0704
17 F :dyy -1.5288 0.2143 -0.0125 -0.3387 -1.0704
18 F :dzz -0.9132 0.9763 -0.0000 -0.6420 -1.0790
19 F :fxxz -0.0063 0.0230 -0.0318 -0.0308 0.0501
20 F :fyyz -0.0063 0.0230 0.0318 -0.0308 0.0501
21 F :fzzz -0.0101 0.0207 0.0000 -0.0158 0.0510
22 F :fxxz -0.3149 0.7104 0.3692 -0.2691 0.7540
23 F :fyyz -0.3149 0.7104 -0.3692 -0.2691 0.7540
24 F :fzzz -0.2954 0.7709 0.0000 -0.5266 0.7485
25 F :g500 -0.0172 0.0141 -0.0047 -0.0365 -0.0471
26 F :g500 -0.0344 0.0282 -0.0000 -0.0729 -0.0942
27 F :g500 -0.0429 0.0065 -0.0041 -0.0122 -0.0867
28 F :g500 -0.0172 0.0141 0.0047 -0.0365 -0.0471
29 F :g500 -0.0429 0.0065 0.0041 -0.0122 -0.0867
30 F :g500 -0.0273 -0.0040 -0.0000 0.0180 -0.0381
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :px 0.7338 -0.3103 -0.0380 -0.6903 0.0000 0.1913 0.5905
2 F :px -0.0027 0.5630 -0.2693 -1.7515 -0.0000 -0.2787 -1.4514
3 F :px -0.0076 -2.6224 1.1639 7.4470 0.0000 1.6823 7.4158
4 F :px -0.0035 1.4894 -0.4447 -0.9358 -0.0000 -0.2054 -0.8781
5 F :dxz -0.0001 0.0015 0.0060 -0.0000 -0.0000 0.0585 -0.0395
6 F :dxz -0.0005 0.0038 0.0838 -0.0078 0.0000 0.0064 -0.0105
7 F :dxz 0.0019 0.0111 0.8366 -0.0637 0.0000 -0.1172 0.1119
8 F :fxxx 0.0001 0.0128 -0.0037 -0.0318 0.0136 -0.0282 -0.0685
9 F :fxyy 0.0001 0.0128 -0.0037 -0.0318 -0.0408 -0.0282 -0.0685
10 F :fxzz 0.0008 0.0116 -0.0082 -0.0307 0.0000 0.0110 -0.0773
11 F :fxxx 0.0002 0.2706 -0.1276 -0.7979 -0.1508 -0.1614 -1.1074
12 F :fxyy 0.0002 0.2706 -0.1276 -0.7979 0.4525 -0.1614 -1.1074
13 F :fxzz 0.0012 0.2737 -0.0943 -0.8167 0.0000 -0.6698 -0.9754
14 F :g500 0.0000 -0.0000 -0.0160 0.0017 0.0001 0.0403 -0.0246
15 F :g500 0.0000 -0.0000 -0.0160 0.0017 -0.0003 0.0403 -0.0246
16 F :g500 0.0001 0.0001 -0.0160 0.0020 -0.0000 0.0374 -0.0233
Orbital 8 9 10 11
1 F :px 0.0711 0.0000 -0.1110 5.3001
2 F :px -0.2455 -0.0000 0.1352 -2.4548
3 F :px 1.2073 -0.0000 -0.1979 -6.0378
4 F :px 0.0338 -0.0000 0.0487 -1.0146
5 F :dxz 0.1509 0.0000 -0.0049 -0.0060
6 F :dxz 0.0076 -0.0000 -0.1037 0.1126
7 F :dxz -0.6861 -0.0000 0.0458 0.0085
8 F :fxxx -0.0083 0.0006 0.0042 0.0526
9 F :fxyy -0.0083 -0.0018 0.0042 0.0526
10 F :fxzz -0.0237 0.0000 -0.0236 0.0072
11 F :fxxx -0.2394 -0.0003 0.0316 0.5891
12 F :fxyy -0.2394 0.0009 0.0316 0.5891
13 F :fxzz 0.0692 0.0000 0.0202 0.5988
14 F :g500 0.0908 -0.1443 -0.1544 -0.0173
15 F :g500 0.0908 0.4330 -0.1544 -0.0173
16 F :g500 0.1016 0.0000 0.2271 -0.0100
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :py 0.7338 -0.3103 -0.0380 -0.6903 0.0000 0.1913 0.5905
2 F :py -0.0027 0.5630 -0.2693 -1.7515 -0.0000 -0.2787 -1.4514
3 F :py -0.0076 -2.6224 1.1639 7.4470 0.0000 1.6823 7.4158
4 F :py -0.0035 1.4894 -0.4447 -0.9358 -0.0000 -0.2054 -0.8781
5 F :dyz -0.0001 0.0015 0.0060 -0.0000 -0.0000 0.0585 -0.0395
6 F :dyz -0.0005 0.0038 0.0838 -0.0078 0.0000 0.0064 -0.0105
7 F :dyz 0.0019 0.0111 0.8366 -0.0637 -0.0000 -0.1172 0.1119
8 F :fxxy 0.0001 0.0128 -0.0037 -0.0318 -0.0408 -0.0282 -0.0685
9 F :fyyy 0.0001 0.0128 -0.0037 -0.0318 0.0136 -0.0282 -0.0685
10 F :fyzz 0.0008 0.0116 -0.0082 -0.0307 0.0000 0.0110 -0.0773
11 F :fxxy 0.0002 0.2706 -0.1276 -0.7979 0.4525 -0.1614 -1.1074
12 F :fyyy 0.0002 0.2706 -0.1276 -0.7979 -0.1508 -0.1614 -1.1074
13 F :fyzz 0.0012 0.2737 -0.0943 -0.8167 -0.0000 -0.6698 -0.9754
14 F :g500 0.0000 -0.0000 -0.0160 0.0017 -0.0003 0.0403 -0.0246
15 F :g500 0.0000 -0.0000 -0.0160 0.0017 0.0001 0.0403 -0.0246
16 F :g500 0.0001 0.0001 -0.0160 0.0020 -0.0000 0.0374 -0.0233
Orbital 8 9 10 11
1 F :py 0.0711 0.0000 -0.1110 5.3001
2 F :py -0.2455 -0.0000 0.1352 -2.4548
3 F :py 1.2073 -0.0000 -0.1979 -6.0378
4 F :py 0.0338 -0.0000 0.0487 -1.0146
5 F :dyz 0.1509 0.0000 -0.0049 -0.0060
6 F :dyz 0.0076 -0.0000 -0.1037 0.1126
7 F :dyz -0.6861 0.0000 0.0458 0.0085
8 F :fxxy -0.0083 -0.0018 0.0042 0.0526
9 F :fyyy -0.0083 0.0006 0.0042 0.0526
10 F :fyzz -0.0237 -0.0000 -0.0236 0.0072
11 F :fxxy -0.2394 0.0009 0.0316 0.5891
12 F :fyyy -0.2394 -0.0003 0.0316 0.5891
13 F :fyzz 0.0692 0.0000 0.0202 0.5988
14 F :g500 0.0908 0.4330 -0.1544 -0.0173
15 F :g500 0.0908 -0.1443 -0.1544 -0.0173
16 F :g500 0.1016 0.0000 0.2271 -0.0100
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :dxy 0.0066 -0.0131 -0.1542 -0.0056 -0.0000 -0.1876 0.0401
2 F :dxy 0.0673 -0.0102 -0.0281 -0.0058 0.0000 3.9964 -0.6850
3 F :dxy 0.7546 0.0251 0.5306 0.0090 0.0000 0.1224 -0.0327
4 F :fxyz -0.0020 -0.0635 0.0062 -0.0095 -0.0000 -0.1294 -0.8079
5 F :fxyz 0.0112 0.7384 -0.0875 -0.0008 0.0000 0.0522 0.3597
6 F :g500 -0.0155 -0.0095 -0.0985 -0.0773 -0.2041 -0.5069 0.0883
7 F :g500 -0.0155 -0.0095 -0.0985 -0.0773 0.2041 -0.5069 0.0883
8 F :g500 -0.0153 -0.0082 -0.1028 0.4628 0.0000 -0.5040 0.0802
Orbital 8
1 F :dxy -3.7902
2 F :dxy 15.3397
3 F :dxy -0.4608
6 F :g500 -1.6345
7 F :g500 -1.6345
8 F :g500 -1.6366
Total CPU time used in SIRIUS : 0.66 seconds
Total wall time used in SIRIUS : 0.33 seconds
Date and time (Linux) : Wed Jan 22 20:03:35 2020
Host name : nazare076.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
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 : -199.3684790856916607
Iter. 1: Coupled cluster CC2 energy : -199.3684261782765645
Iter. 2: Coupled cluster CC2 energy : -199.3824217890136197
Iter. 3: Coupled cluster CC2 energy : -199.3872448830254598
Iter. 4: Coupled cluster CC2 energy : -199.3871881799159382
Iter. 5: Coupled cluster CC2 energy : -199.3871649583731198
Iter. 6: Coupled cluster CC2 energy : -199.3871838239082592
Iter. 7: Coupled cluster CC2 energy : -199.3871853999137045
Iter. 8: Coupled cluster CC2 energy : -199.3871849302064732
Iter. 9: Coupled cluster CC2 energy : -199.3871849021272169
Iter. 10: Coupled cluster CC2 energy : -199.3871849149858519
Iter. 11: Coupled cluster CC2 energy : -199.3871849156128349
CC2 energy converged to within 0.10D-07 is -199.387184915613
Final 2-norm of the CC vector function: 3.62605456D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.6760039984
Total MP2 energy: -199.3684790857
Total CC2 energy: -199.3871849156
+--------------------------------------------+
! 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.***
Start vector guessed from diagonal
... selected element no. 55
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 0.8006376679 21.7864591936
2 0.8111125988 22.0714965639
3 0.8416198152 22.9016401500
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.586547247734160
@@ 1 2 -198.576072316796512
@@ 1 3 -198.545565100417349
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.7865 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2488 %
Double Excitation Contribution : 10.7512 %
||T1||/||T2|| : 2.8812
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.659563 |
| 3 3 | 1 1 | 97 | | -0.659558 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 85 57 | 49642 | -0.073163 |
| 7 5 3 1 | 1 1 1 3 | 100 57 | 51022 | 0.073162 |
| 2 5 6 1 | 1 1 1 3 | 169 57 | 60268 | 0.185122 |
| 3 5 7 1 | 1 1 1 3 | 184 57 | 62908 | -0.185119 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.188943
Printed all double excitations greater than 0.065578
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.0715 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.9717 %
Double Excitation Contribution : 15.0283 %
||T1||/||T2|| : 2.3778
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | -0.573321 |
| 3 3 | 1 1 | 97 | | -0.573264 |
| 5 5 | 1 2 | 140 | | 0.192852 |
| 6 6 | 1 1 | 168 | | 0.240560 |
| 7 7 | 1 1 | 183 | | 0.240557 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 3 | 57 57 | 47668 | 0.151546 |
| 6 5 2 1 | 1 1 1 3 | 85 57 | 49642 | 0.091794 |
| 7 5 3 1 | 1 1 1 3 | 100 57 | 51022 | 0.091789 |
| 2 5 6 1 | 1 1 1 3 | 169 57 | 60268 | -0.191439 |
| 3 5 7 1 | 1 1 1 3 | 184 57 | 62908 | -0.191428 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.184360
Printed all double excitations greater than 0.077533
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.9016 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.1178 %
Double Excitation Contribution : 16.8822 %
||T1||/||T2|| : 2.2189
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.733192 |
| 1 1 | 2 3 | 56 | | -0.261747 |
| 5 5 | 1 2 | 140 | | -0.369287 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 57 29 | 47640 | -0.092592 |
| 5 5 1 1 | 1 1 3 3 | 57 57 | 47668 | -0.350614 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9349
Printed all single excitations greater than 0.182338
Printed all double excitations greater than 0.082176
--------------------------
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. 55
Start vector guessed from diagonal
... selected element no. 82
Start vector guessed from diagonal
... selected element no. 97
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7696711756 20.9438180755
2 0.7902021310 21.5024937892
3 0.8123734718 22.1058066630
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.617513739980893
@@ 1 2 -198.596982784648532
@@ 1 3 -198.574811443816600
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.9438 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5548 %
Double Excitation Contribution (+/-): 1.4724 % / 1.9728 %
||T1||/||T2|| : 5.2939
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.670281 |
| 3 3 | 1 1 | 97 | | 0.670281 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 3 | 111 31 | (+) 25639 | -0.072120 |
| 5 3 7 1 | 1 1 1 3 | 119 31 | (+) 37286 | -0.072120 |
| 2 5 6 1 | 1 1 1 3 | 169 57 | (-) 60268 | -0.084551 |
| 3 5 7 1 | 1 1 1 3 | 184 57 | (-) 62908 | -0.084551 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.196525
Printed all double excitations greater than 0.037123
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.5025 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5672 %
Double Excitation Contribution (+/-): 1.8451 % / 2.5877 %
||T1||/||T2|| : 4.6432
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | -0.689432 |
| 3 3 | 1 1 | 97 | | 0.689432 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 3 | 111 31 | (+) 25639 | 0.083435 |
| 5 3 7 1 | 1 1 1 3 | 119 31 | (+) 37286 | -0.083435 |
| 2 5 6 1 | 1 1 1 3 | 169 57 | (-) 60268 | 0.091227 |
| 3 5 7 1 | 1 1 1 3 | 184 57 | (-) 62908 | -0.091227 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.195517
Printed all double excitations greater than 0.042109
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.1058 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1918 %
Double Excitation Contribution (+/-): 0.3859 % / 1.4223 %
||T1||/||T2|| : 7.3691
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.560887 |
| 5 5 | 1 2 | 140 | | -0.783898 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 57 29 | (-) 47640 | -0.066041 |
| 5 5 1 1 | 2 1 3 3 | 58 57 | (-) 47725 | 0.036469 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.198184
Printed all double excitations greater than 0.026894
*******************************************************************************
--------------------------
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. 31
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 0.0699061902 1.9022442015
2 0.7004946990 19.0614303921
3 0.7444528446 20.2575923801
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.317278725363934
@@ 2 2 -198.686690216591757
@@ 2 3 -198.642732071031531
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.9022 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5675 %
Double Excitation Contribution : 8.4325 %
||T1||/||T2|| : 3.2953
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 | | 0.951697 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | 0.237839 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.191382
Printed all double excitations greater than 0.058078
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.0614 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.6746 %
Double Excitation Contribution : 13.3254 %
||T1||/||T2|| : 2.5504
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 | | -0.836920 |
| 5 6 | 2 1 | 112 | | 0.396084 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 2 7 1 3 | 113 63 | 52527 | 0.159354 |
| 1 1 6 5 | 24 10 1 2 | 135 151 | 65397 | -0.261371 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.186198
Printed all double excitations greater than 0.073008
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.2576 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8622 %
Double Excitation Contribution : 7.1378 %
||T1||/||T2|| : 3.6069
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 | | 0.442063 |
| 5 6 | 2 1 | 112 | | 0.850720 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 2 7 1 3 | 113 63 | 52527 | 0.171957 |
| 6 1 1 5 | 11 12 3 2 | 41 153 | 65595 | -0.067176 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.192730
Printed all double excitations greater than 0.053433
*******************************************************************************
--------------------------
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. 31
Start vector guessed from diagonal
... selected element no.***
2 8.36280979D-01 1.20903172D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 8.36280979D-01-1.20903172D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.03822344
2 0.83628098
3 0.83628098
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.01209032
3 -0.01209032
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0380750213 1.0360740323
2 0.6898693318 18.7722994410
3 0.7255858669 19.7441958026
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.349109894352836
@@ 2 2 -198.697315583861183
@@ 2 3 -198.661599048674873
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.0361 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9187 %
Double Excitation Contribution (+/-): 0.3606 % / 1.7207 %
||T1||/||T2|| : 6.8591
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 | | 0.982243 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 7 2 3 | 27 63 | (-) 52441 | 0.029719 |
| 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | -0.100459 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.197908
Printed all double excitations greater than 0.028853
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.7723 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0383 %
Double Excitation Contribution (+/-): 2.0591 % / 2.9026 %
||T1||/||T2|| : 4.3766
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 | | -0.956746 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 7 10 1 2 | 117 149 | (+) 21725 | 0.118917 |
| 1 5 6 1 | 2 7 1 3 | 113 63 | (+) 52527 | 0.048530 |
| 1 5 6 1 | 2 7 1 3 | 113 63 | (-) 52527 | -0.049967 |
| 1 1 6 5 | 24 10 1 2 | 135 151 | (-) 65397 | 0.130496 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.194975
Printed all double excitations greater than 0.044550
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.7442 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2975 %
Double Excitation Contribution (+/-): 1.4687 % / 2.2338 %
||T1||/||T2|| : 5.0999
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 | | 0.957954 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 2 7 1 3 | 113 63 | (+) 52527 | 0.101294 |
| 1 5 6 1 | 2 7 1 3 | 113 63 | (-) 52527 | -0.107883 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.196263
Printed all double excitations greater than 0.038484
*******************************************************************************
--------------------------
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. 31
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 0.0699061902 1.9022442015
2 0.7004946990 19.0614303921
3 0.7444528446 20.2575923801
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.317278725363934
@@ 3 2 -198.686690216591757
@@ 3 3 -198.642732071031531
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.9022 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5675 %
Double Excitation Contribution : 8.4325 %
||T1||/||T2|| : 3.2953
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 | | 0.951697 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | 0.237839 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.191382
Printed all double excitations greater than 0.058078
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.0614 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.6746 %
Double Excitation Contribution : 13.3254 %
||T1||/||T2|| : 2.5504
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 | | -0.836920 |
| 5 7 | 2 1 | 120 | | 0.396084 |
+-----------------------------------------------------------------------------+
| 3 5 5 1 | 10 18 1 3 | 91 74 | 54111 | 0.159354 |
| 4 1 6 5 | 2 21 1 2 | 113 162 | 66981 | -0.261371 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.186198
Printed all double excitations greater than 0.073008
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.2576 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8622 %
Double Excitation Contribution : 7.1378 %
||T1||/||T2|| : 3.6069
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 | | 0.442063 |
| 5 7 | 2 1 | 120 | | 0.850720 |
+-----------------------------------------------------------------------------+
| 3 5 5 1 | 10 18 1 3 | 91 74 | 54111 | 0.171957 |
| 7 1 1 5 | 4 23 2 2 | 19 164 | 67179 | -0.067176 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.192730
Printed all double excitations greater than 0.053433
*******************************************************************************
--------------------------
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. 31
Start vector guessed from diagonal
... selected element no.***
2 8.36280979D-01 1.20903172D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 8.36280979D-01-1.20903172D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.03822344
2 0.83628098
3 0.83628098
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.01209032
3 -0.01209032
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0380750213 1.0360740323
2 0.6898693318 18.7722994410
3 0.7255858669 19.7441958026
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.349109894352836
@@ 3 2 -198.697315583861183
@@ 3 3 -198.661599048674873
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.0361 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9187 %
Double Excitation Contribution (+/-): 0.3606 % / 1.7207 %
||T1||/||T2|| : 6.8591
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 | | 0.982243 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | -0.100459 |
| 7 5 1 1 | 5 18 2 3 | 20 74 | (-) 54040 | 0.029719 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.197908
Printed all double excitations greater than 0.028853
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.7723 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0383 %
Double Excitation Contribution (+/-): 2.0591 % / 2.9026 %
||T1||/||T2|| : 4.3766
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 | | -0.956746 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 7 21 1 2 | 87 160 | (+) 23301 | 0.118917 |
| 3 5 5 1 | 10 18 1 3 | 91 74 | (+) 54111 | 0.048530 |
| 3 5 5 1 | 10 18 1 3 | 91 74 | (-) 54111 | -0.049967 |
| 4 1 6 5 | 2 21 1 2 | 113 162 | (-) 66981 | 0.130496 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.194975
Printed all double excitations greater than 0.044550
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.7442 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2975 %
Double Excitation Contribution (+/-): 1.4687 % / 2.2338 %
||T1||/||T2|| : 5.0999
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 | | 0.957954 |
+-----------------------------------------------------------------------------+
| 3 5 5 1 | 10 18 1 3 | 91 74 | (+) 54111 | 0.101294 |
| 3 5 5 1 | 10 18 1 3 | 91 74 | (-) 54111 | -0.107883 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.196263
Printed all double excitations greater than 0.038484
*******************************************************************************
--------------------------
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.***
Start vector guessed from diagonal
... selected element no. 40
Start vector guessed from diagonal
... selected element no. 25
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8006380203 21.7864687842
2 0.8014589122 21.8088063883
3 0.8895986313 24.2072101477
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.586546895286943
@@ 4 2 -198.585726003413725
@@ 4 3 -198.497586284358761
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.7865 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.7052 %
Double Excitation Contribution : 11.2948 %
||T1||/||T2|| : 2.8024
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.657548 |
| 3 2 | 1 1 | 25 | | 0.657548 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 21 2 2 | 9 49 | 67141 | -0.072940 |
| 3 5 6 1 | 9 22 1 3 | 79 78 | 70111 | -0.072940 |
| 8 1 1 5 | 1 26 3 1 | 17 140 | 76249 | 0.184555 |
| 2 2 7 6 | 2 1 1 1 | 87 169 | 79219 | 0.184555 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.188367
Printed all double excitations greater than 0.067215
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.8088 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.9535 %
Double Excitation Contribution : 11.0465 %
||T1||/||T2|| : 2.8377
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | -0.659504 |
| 3 2 | 1 1 | 25 | | 0.659504 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 21 2 2 | 9 49 | 67141 | -0.071434 |
| 3 5 6 1 | 9 22 1 3 | 79 78 | 70111 | 0.071434 |
| 8 1 1 5 | 1 26 3 1 | 17 140 | 76249 | 0.184318 |
| 2 2 7 6 | 2 1 1 1 | 87 169 | 79219 | -0.184318 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.188630
Printed all double excitations greater than 0.066472
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.2072 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0045 %
Double Excitation Contribution : 7.9955 %
||T1||/||T2|| : 3.3922
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 | | -0.660881 |
| 7 6 | 1 1 | 71 | | -0.660881 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 21 2 2 | 9 49 | 67141 | -0.150388 |
| 3 5 6 1 | 9 22 1 3 | 79 78 | 70111 | -0.150388 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9585
Printed all single excitations greater than 0.191838
Printed all double excitations greater than 0.056553
*******************************************************************************
--------------------------
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.***
Start vector guessed from diagonal
... selected element no. 40
Start vector guessed from diagonal
... selected element no. 25
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7902024802 21.5025032913
2 0.8013199640 21.8050254152
3 0.8764061474 23.8482244015
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.596982435453015
@@ 4 2 -198.585864951623449
@@ 4 3 -198.510778768189311
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.5025 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5671 %
Double Excitation Contribution (+/-): 1.8452 % / 2.5877 %
||T1||/||T2|| : 4.6431
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.689431 |
| 3 2 | 1 1 | 25 | | 0.689431 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 3 | 111 31 | (+) 4491 | -0.083435 |
| 3 5 1 6 | 1 9 3 1 | 31 119 | (+) 17259 | -0.083435 |
| 8 1 1 5 | 1 26 3 1 | 17 140 | (-) 76249 | -0.091227 |
| 2 2 7 6 | 2 1 1 1 | 87 169 | (-) 79219 | -0.091227 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.195517
Printed all double excitations greater than 0.042109
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.8050 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9244 %
Double Excitation Contribution (+/-): 2.1169 % / 2.9587 %
||T1||/||T2|| : 4.3246
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | -0.681435 |
| 3 2 | 1 1 | 25 | | 0.681435 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 3 | 111 31 | (+) 4491 | -0.087252 |
| 3 5 1 6 | 1 9 3 1 | 31 119 | (+) 17259 | 0.087252 |
| 8 1 1 5 | 1 26 3 1 | 17 140 | (-) 76249 | -0.095161 |
| 2 2 7 6 | 2 1 1 1 | 87 169 | (-) 79219 | 0.095161 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.194858
Printed all double excitations greater than 0.045058
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.8482 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1772 %
Double Excitation Contribution (+/-): 1.5805 % / 2.2424 %
||T1||/||T2|| : 5.0158
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 86 | | 0.688838 |
| 7 6 | 1 1 | 71 | | 0.688838 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 21 2 2 | 9 49 | (+) 67141 | 0.074412 |
| 8 5 1 1 | 1 21 2 2 | 9 49 | (-) 67141 | -0.080910 |
| 3 5 6 1 | 9 22 1 3 | 79 78 | (+) 70111 | 0.074412 |
| 3 5 6 1 | 9 22 1 3 | 79 78 | (-) 70111 | -0.080910 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.196140
Printed all double excitations greater than 0.039104
*******************************************************************************
--------------------------
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. 57
Start vector guessed from diagonal
... selected element no. 58
Start vector guessed from diagonal
... selected element no.169
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4424235966 12.0389584719
2 0.7637800288 20.7835118169
3 0.8039109665 21.8755301795
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.944761318966812
@@ 5 2 -198.623404886765428
@@ 5 3 -198.583273949133144
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.0390 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2584 %
Double Excitation Contribution : 3.7416 %
||T1||/||T2|| : 5.0722
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 | | 0.222899 |
| 3 7 | 1 1 | 184 | | 0.222899 |
| 5 1 | 1 3 | 57 | | 0.910565 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 3 1 3 | 2 57 | 11090 | 0.046391 |
| 5 1 1 1 | 28 3 3 3 | 84 57 | 11172 | 0.054279 |
| 7 1 3 1 | 13 2 1 2 | 112 29 | 5656 | 0.058228 |
| 3 1 7 1 | 15 2 1 3 | 198 56 | 11088 | 0.045142 |
| 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | 0.047722 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | 0.047723 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.196223
Printed all double excitations greater than 0.038686
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.7835 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4013 %
Double Excitation Contribution : 9.5987 %
||T1||/||T2|| : 3.0689
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 | | 0.670065 |
| 3 7 | 1 1 | 184 | | -0.670067 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 26 3 1 3 | 26 57 | 11114 | 0.166003 |
| 5 1 1 1 | 13 3 2 3 | 41 57 | 11129 | -0.166005 |
| 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | -0.074019 |
| 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | 0.074018 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.190159
Printed all double excitations greater than 0.061964
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.8755 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.2594 %
Double Excitation Contribution : 11.7406 %
||T1||/||T2|| : 2.7418
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 | | 0.579975 |
| 3 7 | 1 1 | 184 | | 0.579978 |
| 5 1 | 1 3 | 57 | | -0.191114 |
| 5 1 | 2 3 | 58 | | -0.265300 |
| 6 2 | 1 1 | 85 | | -0.213126 |
| 7 3 | 1 1 | 100 | | -0.213127 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 26 3 1 3 | 26 57 | 11114 | 0.174311 |
| 5 1 1 1 | 13 3 2 3 | 41 57 | 11129 | 0.174311 |
| 7 1 3 1 | 13 3 1 3 | 112 57 | 11200 | -0.090619 |
| 1 1 5 1 | 13 3 1 3 | 127 57 | 11215 | -0.090620 |
| 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | -0.068690 |
| 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | -0.068692 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.187893
Printed all double excitations greater than 0.068529
*******************************************************************************
--------------------------
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. 57
Start vector guessed from diagonal
... selected element no. 58
Start vector guessed from diagonal
... selected element no.169
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0674419918 1.8351899509
2 0.7356955198 20.0192934500
3 0.7534729307 20.5030414085
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -199.319742923806189
@@ 5 2 -198.651489395844465
@@ 5 3 -198.633711984934536
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.8352 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5122 %
Double Excitation Contribution (+/-): 0.1163 % / 0.3715 %
||T1||/||T2|| : 14.2830
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 57 | | 0.987630 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 3 1 3 | 2 57 | (-) 11090 | 0.017435 |
| 3 1 7 1 | 15 2 1 3 | 198 56 | (-) 11088 | 0.019088 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.199512
Printed all double excitations greater than 0.013968
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.0193 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6746 %
Double Excitation Contribution (+/-): 1.4679 % / 1.8575 %
||T1||/||T2|| : 5.3918
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 | | 0.684679 |
| 3 7 | 1 1 | 184 | | 0.684564 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 26 3 1 3 | 26 57 | (-) 11114 | 0.078908 |
| 5 1 1 1 | 13 3 2 3 | 41 57 | (-) 11129 | 0.078893 |
| 6 1 1 2 | 1 1 3 1 | 31 46 | (+) 45607 | -0.070865 |
| 7 1 1 3 | 1 1 3 1 | 31 54 | (+) 68091 | -0.070851 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.196646
Printed all double excitations greater than 0.036471
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.5030 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1280 %
Double Excitation Contribution (+/-): 1.5988 % / 2.2732 %
||T1||/||T2|| : 4.9826
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 | | 0.691324 |
| 3 7 | 1 1 | 184 | | -0.691437 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 26 3 1 3 | 26 57 | (-) 11114 | 0.082698 |
| 5 1 1 1 | 13 3 2 3 | 41 57 | (-) 11129 | -0.082708 |
| 6 1 1 2 | 1 1 3 1 | 31 46 | (+) 45607 | -0.076144 |
| 7 1 1 3 | 1 1 3 1 | 31 54 | (+) 68091 | 0.076154 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.196090
Printed all double excitations greater than 0.039355
*******************************************************************************
--------------------------
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. 46
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.112
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1136346309 3.0921555997
2 0.6644064562 18.0794193520
3 0.7751752918 21.0935926940
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.273550284760034
@@ 6 2 -198.722778459383164
@@ 6 3 -198.612009623856636
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0922 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1429 %
Double Excitation Contribution : 9.8571 %
||T1||/||T2|| : 3.0241
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 46 | | 0.944563 |
+-----------------------------------------------------------------------------+
| 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | 0.262588 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.189887
Printed all double excitations greater than 0.062792
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.0794 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7648 %
Double Excitation Contribution : 10.2352 %
||T1||/||T2|| : 2.9614
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 | | 0.935084 |
+-----------------------------------------------------------------------------+
| 7 2 3 1 | 5 12 1 3 | 104 42 | 8222 | 0.234286 |
| 2 2 6 1 | 2 12 1 3 | 170 42 | 8288 | -0.097132 |
| 5 5 1 6 | 22 15 1 1 | 22 125 | 24574 | -0.064119 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.189489
Printed all double excitations greater than 0.063985
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.0936 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.6099 %
Double Excitation Contribution : 10.3901 %
||T1||/||T2|| : 2.9368
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 2 1 | 47 | | 0.925996 |
+-----------------------------------------------------------------------------+
| 7 2 3 1 | 6 12 1 3 | 105 42 | 8223 | -0.077216 |
| 2 2 6 1 | 2 12 1 3 | 170 42 | 8288 | 0.239273 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9595
Printed all single excitations greater than 0.189325
Printed all double excitations greater than 0.064467
*******************************************************************************
--------------------------
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. 46
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.112
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0902213854 2.4550487813
2 0.6538132294 17.7911629855
3 0.7648487094 20.8125920945
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.296963530243090
@@ 6 2 -198.733371686257414
@@ 6 3 -198.622336206195200
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.4550 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7044 %
Double Excitation Contribution (+/-): 0.3400 % / 1.9556 %
||T1||/||T2|| : 6.5239
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 46 | | 0.981617 |
+-----------------------------------------------------------------------------+
| 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | 0.110262 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.197691
Printed all double excitations greater than 0.030302
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.7912 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9004 %
Double Excitation Contribution (+/-): 1.6812 % / 2.4184 %
||T1||/||T2|| : 4.8366
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 | | 0.969687 |
+-----------------------------------------------------------------------------+
| 7 2 3 1 | 5 12 1 3 | 104 42 | (-) 8222 | 0.115966 |
| 6 1 1 1 | 14 8 1 3 | 14 62 | (+) 37828 | -0.106700 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.195857
Printed all double excitations greater than 0.040495
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.8126 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3985 %
Double Excitation Contribution (+/-): 1.8581 % / 2.7434 %
||T1||/||T2|| : 4.5533
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 2 1 | 47 | | 0.966923 |
+-----------------------------------------------------------------------------+
| 2 2 6 1 | 2 12 1 3 | 170 42 | (+) 8288 | 0.115784 |
| 2 2 6 1 | 2 12 1 3 | 170 42 | (-) 8288 | 0.124546 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.195344
Printed all double excitations greater than 0.042902
*******************************************************************************
--------------------------
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. 54
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.120
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1136346309 3.0921555997
2 0.6644064562 18.0794193520
3 0.7751752918 21.0935926940
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.273550284760063
@@ 7 2 -198.722778459383164
@@ 7 3 -198.612009623856636
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0922 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1429 %
Double Excitation Contribution : 9.8571 %
||T1||/||T2|| : 3.0241
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 54 | | 0.944563 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | 0.262588 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.189887
Printed all double excitations greater than 0.062792
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.0794 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7648 %
Double Excitation Contribution : 10.2352 %
||T1||/||T2|| : 2.9614
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 | | 0.935084 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 13 12 1 3 | 112 42 | 8230 | 0.234286 |
| 2 3 6 1 | 10 12 1 3 | 178 42 | 8296 | -0.097132 |
| 5 5 1 7 | 14 18 2 1 | 42 136 | 26772 | -0.064119 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.189489
Printed all double excitations greater than 0.063985
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.0936 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.6099 %
Double Excitation Contribution : 10.3901 %
||T1||/||T2|| : 2.9368
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 2 1 | 55 | | 0.925996 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 14 12 1 3 | 113 42 | 8231 | -0.077216 |
| 2 3 6 1 | 10 12 1 3 | 178 42 | 8296 | 0.239273 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9595
Printed all single excitations greater than 0.189325
Printed all double excitations greater than 0.064467
*******************************************************************************
--------------------------
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. 54
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.120
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0902213854 2.4550487813
2 0.6538132294 17.7911629855
3 0.7648487094 20.8125920945
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.296963530243119
@@ 7 2 -198.733371686257414
@@ 7 3 -198.622336206195229
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.4550 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7044 %
Double Excitation Contribution (+/-): 0.3400 % / 1.9556 %
||T1||/||T2|| : 6.5239
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 54 | | 0.981617 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | 0.110262 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.197691
Printed all double excitations greater than 0.030302
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.7912 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9004 %
Double Excitation Contribution (+/-): 1.6812 % / 2.4184 %
||T1||/||T2|| : 4.8366
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 | | 0.969687 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 13 12 1 3 | 112 42 | (-) 8230 | 0.115966 |
| 1 1 7 1 | 11 18 1 3 | 130 72 | (+) 54004 | -0.106700 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.195857
Printed all double excitations greater than 0.040495
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.8126 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3985 %
Double Excitation Contribution (+/-): 1.8581 % / 2.7434 %
||T1||/||T2|| : 4.5533
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 2 1 | 55 | | 0.966923 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 10 12 1 3 | 178 42 | (+) 8296 | 0.115784 |
| 2 3 6 1 | 10 12 1 3 | 178 42 | (-) 8296 | 0.124546 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.195344
Printed all double excitations greater than 0.042902
*******************************************************************************
--------------------------
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. 86
Start vector guessed from diagonal
... selected element no. 71
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 0.7637797394 20.7835039396
2 0.7649565316 20.8155260848
3 0.9251530109 25.1746940327
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.623405176249406
@@ 8 2 -198.622228384030024
@@ 8 3 -198.462031904708368
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.7835 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4012 %
Double Excitation Contribution : 9.5988 %
||T1||/||T2|| : 3.0689
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 | | 0.670096 |
| 3 6 | 1 1 | 71 | | 0.670035 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 25 5 3 1 | 81 29 | 5625 | 0.165997 |
| 6 3 2 2 | 12 5 1 1 | 96 29 | 5640 | 0.166012 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.190159
Printed all double excitations greater than 0.061964
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.8155 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5437 %
Double Excitation Contribution : 9.4563 %
||T1||/||T2|| : 3.0943
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 | | -0.670413 |
| 3 6 | 1 1 | 71 | | 0.670668 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 25 5 3 1 | 81 29 | 5625 | 0.166138 |
| 6 3 2 2 | 12 5 1 1 | 96 29 | 5640 | -0.166075 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.190309
Printed all double excitations greater than 0.061502
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.1747 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4179 %
Double Excitation Contribution : 9.5821 %
||T1||/||T2|| : 3.0718
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 40 | | -0.664901 |
| 7 2 | 1 1 | 25 | | -0.665669 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 13 5 1 1 | 127 29 | 5671 | -0.171794 |
| 1 3 5 2 | 1 5 2 1 | 142 29 | 5686 | -0.171589 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.190177
Printed all double excitations greater than 0.061910
*******************************************************************************
--------------------------
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. 86
Start vector guessed from diagonal
... selected element no. 71
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 0.7534710963 20.5029914918
2 0.7650980493 20.8193769781
3 0.9142241195 24.8773037700
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.633713819339420
@@ 8 2 -198.622086866303022
@@ 8 3 -198.472960796104474
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.5030 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1278 %
Double Excitation Contribution (+/-): 1.5989 % / 2.2733 %
||T1||/||T2|| : 4.9825
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 | | 0.691373 |
| 3 6 | 1 1 | 71 | | 0.691386 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 25 5 3 1 | 81 29 | (-) 5625 | 0.082705 |
| 6 3 2 2 | 12 5 1 1 | 96 29 | (-) 5640 | 0.082703 |
| 6 4 1 2 | 1 1 3 1 | 31 46 | (+) 26401 | -0.076151 |
| 7 1 1 2 | 1 9 3 1 | 31 54 | (+) 48885 | -0.076149 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.196090
Printed all double excitations greater than 0.039356
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.8194 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7407 %
Double Excitation Contribution (+/-): 1.7577 % / 2.5017 %
||T1||/||T2|| : 4.7411
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 | | 0.689594 |
| 3 6 | 1 1 | 71 | | -0.689559 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 25 5 3 1 | 81 29 | (-) 5625 | -0.085391 |
| 6 3 2 2 | 12 5 1 1 | 96 29 | (-) 5640 | 0.085394 |
| 6 4 1 2 | 1 1 3 1 | 31 46 | (+) 26401 | 0.078723 |
| 7 1 1 2 | 1 9 3 1 | 31 54 | (+) 48885 | -0.078726 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.195694
Printed all double excitations greater than 0.041276
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.8773 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6037 %
Double Excitation Contribution (+/-): 1.8267 % / 2.5696 %
||T1||/||T2|| : 4.6633
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 40 | | 0.688083 |
| 7 2 | 1 1 | 25 | | 0.688068 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 13 5 1 1 | 127 29 | (+) 5671 | 0.081748 |
| 1 3 5 2 | 13 5 1 1 | 127 29 | (-) 5671 | 0.089521 |
| 1 3 5 2 | 1 5 2 1 | 142 29 | (+) 5686 | 0.081751 |
| 1 3 5 2 | 1 5 2 1 | 142 29 | (-) 5686 | 0.089525 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.195554
Printed all double excitations greater than 0.041935
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 : -199.3871849156128349
Iter. 1: Coupled cluster CCSD energy : -199.3393152365133005
Iter. 2: Coupled cluster CCSD energy : -199.3535456038936218
Iter. 3: Coupled cluster CCSD energy : -199.3654243498833978
Iter. 4: Coupled cluster CCSD energy : -199.3667291589610215
Iter. 5: Coupled cluster CCSD energy : -199.3669872537714411
Iter. 6: Coupled cluster CCSD energy : -199.3670675337740192
Iter. 7: Coupled cluster CCSD energy : -199.3670652824933143
Iter. 8: Coupled cluster CCSD energy : -199.3670286189907301
Iter. 9: Coupled cluster CCSD energy : -199.3670228086717771
Iter. 10: Coupled cluster CCSD energy : -199.3670215329465805
Iter. 11: Coupled cluster CCSD energy : -199.3670201249758520
Iter. 12: Coupled cluster CCSD energy : -199.3670206193208116
Iter. 13: Coupled cluster CCSD energy : -199.3670202572739925
Iter. 14: Coupled cluster CCSD energy : -199.3670204238726456
Iter. 15: Coupled cluster CCSD energy : -199.3670204200548710
CCSD energy converged to within 0.10D-07 is -199.367020420055
Final 2-norm of the CC vector function: 5.16191718D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.6760039984
Total RSTAR energy: -199.3871849156
Total CCSD energy: -199.3670204201
+--------------------------------------------+
! 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 0.2555415979 6.9536406021
2 0.2574726633 7.0061875659
3 0.6016744028 16.3723933436
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -199.111478822153430
@@ 1 2 -199.109547756708309
@@ 1 3 -198.765346017264505
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9536 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1011 %
Double Excitation Contribution : 99.8989 %
||T1||/||T2|| : 0.0318
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | -0.015164 |
| 3 3 | 1 1 | 97 | | 0.015164 |
| 6 6 | 1 1 | 168 | | 0.014103 |
| 7 7 | 1 1 | 183 | | -0.014103 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | 0.540529 |
| 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | -0.540529 |
| 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | -0.431677 |
| 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | 0.431677 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.006359
Printed all double excitations greater than 0.199899
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0062 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1191 %
Double Excitation Contribution : 99.8809 %
||T1||/||T2|| : 0.0345
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.015130 |
| 3 3 | 1 1 | 97 | | 0.015130 |
| 5 5 | 1 2 | 140 | | 0.012442 |
| 6 6 | 1 1 | 168 | | -0.014436 |
| 7 7 | 1 1 | 183 | | -0.014436 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | -0.535536 |
| 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | -0.535536 |
| 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | 0.437601 |
| 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | 0.437601 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.006903
Printed all double excitations greater than 0.199881
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.3724 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.6586 %
Double Excitation Contribution : 86.3414 %
||T1||/||T2|| : 0.3977
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.081584 |
| 1 1 | 2 3 | 56 | | -0.193109 |
| 1 1 | 4 3 | 58 | | -0.130016 |
| 5 5 | 1 2 | 140 | | -0.255935 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 3 | 57 57 | 47668 | -0.868670 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9386
Printed all single excitations greater than 0.073915
Printed all double excitations greater than 0.185840
--------------------------
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 0.7890070007 21.4699726400
2 0.8024574320 21.8359774953
3 0.8279118399 22.5286271686
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.578013419371075
@@ 1 2 -198.564562988017229
@@ 1 3 -198.539108580113862
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.4700 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5641 %
Double Excitation Contribution (+/-): 0.2916 % / 2.1443 %
||T1||/||T2|| : 6.3287
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | -0.217727 |
| 2 2 | 1 1 | 82 | | 0.468541 |
| 3 3 | 1 1 | 97 | | 0.468541 |
| 5 5 | 1 2 | 140 | | 0.592400 |
| 6 6 | 1 1 | 168 | | 0.235407 |
| 7 7 | 1 1 | 183 | | 0.235407 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 3 | 111 31 | (-) 25639 | 0.033320 |
| 5 3 7 1 | 1 1 1 3 | 119 31 | (-) 37286 | 0.033320 |
| 5 5 1 1 | 1 1 3 2 | 57 29 | (-) 47640 | 0.076589 |
| 2 5 6 1 | 1 1 1 3 | 169 57 | (-) 60268 | -0.049770 |
| 3 5 7 1 | 1 1 1 3 | 184 57 | (-) 62908 | -0.049770 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.197549
Printed all double excitations greater than 0.031215
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.8360 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5968 %
Double Excitation Contribution (+/-): 0.3683 % / 2.0349 %
||T1||/||T2|| : 6.3727
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.509319 |
| 2 2 | 1 1 | 82 | | 0.430323 |
| 3 3 | 1 1 | 97 | | 0.430323 |
| 5 5 | 1 2 | 140 | | -0.490581 |
| 6 6 | 1 1 | 168 | | 0.202071 |
| 7 7 | 1 1 | 183 | | 0.202071 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 57 29 | (-) 47640 | -0.077764 |
| 5 5 1 1 | 2 1 3 3 | 58 57 | (-) 47725 | 0.052510 |
| 2 5 6 1 | 1 1 1 3 | 169 57 | (-) 60268 | -0.032208 |
| 3 5 7 1 | 1 1 1 3 | 184 57 | (-) 62908 | -0.032208 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.197582
Printed all double excitations greater than 0.031005
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.5286 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8190 %
Double Excitation Contribution (+/-): 0.3221 % / 1.8589 %
||T1||/||T2|| : 6.6970
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | -0.650006 |
| 3 3 | 1 1 | 97 | | 0.650006 |
| 6 6 | 1 1 | 168 | | -0.250933 |
| 7 7 | 1 1 | 183 | | 0.250933 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 3 | 111 31 | (-) 25639 | -0.040753 |
| 5 3 7 1 | 1 1 1 3 | 119 31 | (-) 37286 | 0.040753 |
| 2 5 6 1 | 1 1 1 3 | 169 57 | (-) 60268 | 0.064174 |
| 3 5 7 1 | 1 1 1 3 | 184 57 | (-) 62908 | -0.064174 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.197807
Printed all double excitations greater than 0.029536
*******************************************************************************
--------------------------
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 0.0575328534 1.5655485774
2 0.6081259201 16.5479480597
3 0.7576176231 20.6158242265
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.309487566699033
@@ 2 2 -198.758894499962082
@@ 2 3 -198.609402796953219
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.5655 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.0438 %
Double Excitation Contribution : 14.9562 %
||T1||/||T2|| : 2.3846
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 | | 0.916643 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | 0.354644 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.184438
Printed all double excitations greater than 0.077346
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5479 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.5703 %
Double Excitation Contribution : 85.4297 %
||T1||/||T2|| : 0.4130
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 47 | | -0.124839 |
| 5 6 | 1 1 | 111 | | 0.338607 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | -0.880852 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9519
Printed all single excitations greater than 0.076342
Printed all double excitations greater than 0.184856
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.6158 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0973 %
Double Excitation Contribution : 6.9027 %
||T1||/||T2|| : 3.6725
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 | | 0.840049 |
| 5 6 | 2 1 | 112 | | 0.467453 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 7 10 1 2 | 117 149 | 21725 | 0.084824 |
| 1 1 6 5 | 24 10 1 2 | 135 151 | 65397 | 0.148361 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.192974
Printed all double excitations greater than 0.052546
*******************************************************************************
--------------------------
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 0.0312636438 0.8507270222
2 0.5363742014 14.5954844752
3 0.7250032249 19.7283413060
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.335756776294261
@@ 2 2 -198.830646218632268
@@ 2 3 -198.642017195162140
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.8507 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8724 %
Double Excitation Contribution (+/-): 0.1508 % / 2.9767 %
||T1||/||T2|| : 5.5654
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 | | 0.976074 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | -0.151071 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.196848
Printed all double excitations greater than 0.035370
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5955 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 29.7047 %
Double Excitation Contribution (+/-): 2.7279 % / 67.5674 %
||T1||/||T2|| : 0.6501
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 47 | | -0.215809 |
| 1 2 | 4 1 | 49 | | -0.125079 |
| 5 6 | 1 1 | 111 | | 0.458969 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | 0.786070 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9438
Printed all single excitations greater than 0.109004
Printed all double excitations greater than 0.167685
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.7283 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7002 %
Double Excitation Contribution (+/-): 0.3243 % / 1.9755 %
||T1||/||T2|| : 6.5178
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 | | -0.821078 |
| 5 6 | 2 1 | 112 | | -0.535377 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 7 10 1 2 | 117 149 | (+) 21725 | 0.031707 |
| 5 5 6 5 | 7 10 1 2 | 117 149 | (-) 21725 | -0.060356 |
| 5 5 2 1 | 17 6 1 3 | 62 62 | (-) 52330 | -0.040452 |
| 1 1 6 5 | 24 10 1 2 | 135 151 | (-) 65397 | 0.067568 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.197687
Printed all double excitations greater than 0.030330
*******************************************************************************
--------------------------
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 0.0575328534 1.5655485774
2 0.6081259201 16.5479480597
3 0.7576176231 20.6158242265
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.309487566699033
@@ 3 2 -198.758894499962082
@@ 3 3 -198.609402796953219
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.5655 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.0438 %
Double Excitation Contribution : 14.9562 %
||T1||/||T2|| : 2.3846
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 | | 0.916643 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | 0.354644 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.184438
Printed all double excitations greater than 0.077346
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5479 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.5703 %
Double Excitation Contribution : 85.4297 %
||T1||/||T2|| : 0.4130
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 55 | | -0.124839 |
| 5 7 | 1 1 | 119 | | 0.338607 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | -0.880852 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9519
Printed all single excitations greater than 0.076342
Printed all double excitations greater than 0.184856
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.6158 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0973 %
Double Excitation Contribution : 6.9027 %
||T1||/||T2|| : 3.6725
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 | | 0.840049 |
| 5 7 | 2 1 | 120 | | 0.467453 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 7 21 1 2 | 87 160 | 23301 | 0.084824 |
| 4 1 6 5 | 2 21 1 2 | 113 162 | 66981 | 0.148361 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.192974
Printed all double excitations greater than 0.052546
*******************************************************************************
--------------------------
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 0.0312636438 0.8507270222
2 0.5363742014 14.5954844752
3 0.7250032249 19.7283413060
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.335756776294232
@@ 3 2 -198.830646218632296
@@ 3 3 -198.642017195162140
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.8507 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8724 %
Double Excitation Contribution (+/-): 0.1508 % / 2.9767 %
||T1||/||T2|| : 5.5654
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 | | 0.976074 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | -0.151071 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.196848
Printed all double excitations greater than 0.035370
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5955 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 29.7047 %
Double Excitation Contribution (+/-): 2.7279 % / 67.5674 %
||T1||/||T2|| : 0.6501
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 55 | | -0.215809 |
| 1 3 | 4 1 | 57 | | -0.125079 |
| 5 7 | 1 1 | 119 | | 0.458969 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | 0.786070 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9438
Printed all single excitations greater than 0.109004
Printed all double excitations greater than 0.167685
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.7283 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7002 %
Double Excitation Contribution (+/-): 0.3243 % / 1.9755 %
||T1||/||T2|| : 6.5178
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 | | -0.821078 |
| 5 7 | 2 1 | 120 | | -0.535377 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 7 21 1 2 | 87 160 | (+) 23301 | 0.031707 |
| 7 5 5 5 | 7 21 1 2 | 87 160 | (-) 23301 | -0.060356 |
| 7 5 1 1 | 10 17 3 3 | 40 73 | (-) 53914 | -0.040452 |
| 4 1 6 5 | 2 21 1 2 | 113 162 | (-) 66981 | 0.067568 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.197687
Printed all double excitations greater than 0.030330
*******************************************************************************
--------------------------
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 0.2555408081 6.9536191106
2 0.7418628829 20.1871159371
3 0.8501087259 23.1326351608
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -199.111479611951211
@@ 4 2 -198.625157537178239
@@ 4 3 -198.516911694152867
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9536 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0516 %
Double Excitation Contribution : 99.9484 %
||T1||/||T2|| : 0.0227
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | -0.010836 |
| 3 2 | 1 1 | 25 | | -0.010836 |
| 6 7 | 1 1 | 86 | | 0.010076 |
| 7 6 | 1 1 | 71 | | 0.010076 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | 0.772580 |
| 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | -0.616947 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.004544
Printed all double excitations greater than 0.199948
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.1871 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9403 %
Double Excitation Contribution : 99.0597 %
||T1||/||T2|| : 0.0974
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | -0.058484 |
| 3 2 | 1 1 | 25 | | -0.058484 |
| 6 7 | 1 1 | 86 | | -0.033651 |
| 7 6 | 1 1 | 71 | | -0.033651 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | -0.587562 |
| 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | -0.742856 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9519
Printed all single excitations greater than 0.019394
Printed all double excitations greater than 0.199057
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.1326 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6248 %
Double Excitation Contribution : 7.3752 %
||T1||/||T2|| : 3.5439
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | -0.650413 |
| 3 2 | 1 1 | 25 | | 0.650413 |
| 6 7 | 1 1 | 86 | | -0.194372 |
| 7 6 | 1 1 | 71 | | 0.194372 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 3 | 111 31 | 4491 | 0.073691 |
| 3 5 1 6 | 1 9 3 1 | 31 119 | 17259 | -0.073691 |
| 8 1 1 5 | 1 26 3 1 | 17 140 | 76249 | 0.132103 |
| 2 2 7 6 | 2 1 1 1 | 87 169 | 79219 | -0.132103 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.192484
Printed all double excitations greater than 0.054315
*******************************************************************************
--------------------------
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 0.2529567996 6.8833046623
2 0.6593577423 17.9420368573
3 0.8279096474 22.5285675077
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -199.114063620461735
@@ 4 2 -198.707662677765200
@@ 4 3 -198.539110772611991
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8833 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1973 %
Double Excitation Contribution (+/-): 0.0712 % / 99.7316 %
||T1||/||T2|| : 0.0445
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.020328 |
| 3 2 | 1 1 | 25 | | -0.020328 |
| 6 7 | 1 1 | 86 | | -0.020400 |
| 7 6 | 1 1 | 71 | | 0.020400 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | 0.787407 |
| 8 5 2 2 | 1 9 1 1 | 46 54 | (-) 48800 | -0.595883 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.008883
Printed all double excitations greater than 0.199803
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.9420 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.5565 %
Double Excitation Contribution (+/-): 0.1001 % / 98.3433 %
||T1||/||T2|| : 0.1257
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.073398 |
| 3 2 | 1 1 | 25 | | -0.073398 |
| 6 7 | 1 1 | 86 | | 0.043953 |
| 7 6 | 1 1 | 71 | | -0.043953 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | -0.564675 |
| 8 5 2 2 | 1 9 1 1 | 46 54 | (-) 48800 | -0.756684 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9519
Printed all single excitations greater than 0.024952
Printed all double excitations greater than 0.198437
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.5286 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8187 %
Double Excitation Contribution (+/-): 0.3221 % / 1.8592 %
||T1||/||T2|| : 6.6966
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.650007 |
| 3 2 | 1 1 | 25 | | 0.650007 |
| 6 7 | 1 1 | 86 | | 0.250928 |
| 7 6 | 1 1 | 71 | | 0.250928 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 3 | 111 31 | (-) 4491 | -0.040777 |
| 3 5 1 6 | 1 9 3 1 | 31 119 | (-) 17259 | 0.040777 |
| 8 1 1 5 | 1 26 3 1 | 17 140 | (-) 76249 | -0.064167 |
| 2 2 7 6 | 2 1 1 1 | 87 169 | (-) 79219 | -0.064167 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.197807
Printed all double excitations greater than 0.029538
*******************************************************************************
--------------------------
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 0.4403613793 11.9828426838
2 0.7352362947 20.0067973015
3 0.7745180091 21.0757071241
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.926659040740134
@@ 5 2 -198.631784125307746
@@ 5 3 -198.592502410918911
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9828 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6998 %
Double Excitation Contribution : 7.3002 %
||T1||/||T2|| : 3.5635
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 | | 0.211972 |
| 3 7 | 1 1 | 184 | | 0.211972 |
| 5 1 | 1 3 | 57 | | 0.893197 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 3 1 3 | 2 57 | 11090 | 0.076211 |
| 5 1 1 1 | 28 3 3 3 | 84 57 | 11172 | 0.091251 |
| 3 1 7 1 | 15 2 1 3 | 198 56 | 11088 | 0.089317 |
| 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | 0.107721 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | 0.107721 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.192561
Printed all double excitations greater than 0.054038
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.0068 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.5507 %
Double Excitation Contribution : 98.4493 %
||T1||/||T2|| : 0.1255
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 | | -0.081149 |
| 3 7 | 1 1 | 184 | | 0.081149 |
| 6 2 | 1 1 | 85 | | -0.031562 |
| 7 3 | 1 1 | 100 | | 0.031562 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | -0.667200 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | 0.667200 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9516
Printed all single excitations greater than 0.024906
Printed all double excitations greater than 0.198443
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.0757 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.9464 %
Double Excitation Contribution : 92.0536 %
||T1||/||T2|| : 0.2938
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 29 | | 0.251996 |
| 5 1 | 1 3 | 57 | | 0.106882 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | -0.630297 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | -0.630297 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9325
Printed all single excitations greater than 0.056379
Printed all double excitations greater than 0.191889
*******************************************************************************
--------------------------
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 0.0434309491 1.1818162414
2 0.2613861591 7.1126792027
3 0.2622760463 7.1368942646
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -199.323589470998769
@@ 5 2 -199.105634260945322
@@ 5 3 -199.104744373768511
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.1818 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5195 %
Double Excitation Contribution (+/-): 0.1042 % / 0.3763 %
||T1||/||T2|| : 14.3914
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 57 | | 0.987640 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 5545 | 0.003049 |
| 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 5571 | 0.007847 |
| 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 5572 | -0.007090 |
| 5 1 1 1 | 2 2 2 2 | 30 29 | (-) 5574 | 0.009699 |
| 5 1 1 1 | 3 2 2 2 | 31 29 | (-) 5575 | 0.007988 |
| 5 1 1 1 | 4 2 2 2 | 32 29 | (-) 5576 | 0.004575 |
| 5 1 1 1 | 8 2 2 2 | 36 29 | (-) 5580 | -0.005453 |
| 5 1 1 1 | 10 2 2 2 | 38 29 | (-) 5582 | 0.005686 |
| 5 1 1 1 | 27 2 2 2 | 55 29 | (-) 5599 | -0.007540 |
| 5 1 1 1 | 4 2 3 2 | 60 29 | (-) 5604 | 0.003721 |
| 5 1 1 1 | 14 2 3 2 | 70 29 | (-) 5614 | -0.007540 |
| 5 1 1 1 | 19 2 3 2 | 75 29 | (-) 5619 | 0.003721 |
| 5 1 1 1 | 1 3 2 2 | 29 30 | (-) 5771 | -0.002935 |
| 5 1 1 1 | 2 3 1 3 | 2 57 | (-) 11090 | 0.010027 |
| 5 1 1 1 | 4 3 1 3 | 4 57 | (-) 11092 | -0.004664 |
| 5 1 1 1 | 28 3 3 3 | 84 57 | (-) 11172 | 0.006587 |
| 5 1 1 1 | 1 4 1 3 | 1 58 | (-) 11287 | -0.003190 |
| 5 1 1 1 | 25 4 1 3 | 25 58 | (-) 11311 | 0.004075 |
| 5 1 1 1 | 12 4 2 3 | 40 58 | (-) 11326 | 0.004075 |
| 5 1 1 1 | 27 4 3 3 | 83 58 | (-) 11369 | -0.006309 |
| 5 1 1 1 | 28 4 3 3 | 84 58 | (-) 11370 | 0.003423 |
| 5 1 1 1 | 26 5 3 3 | 82 59 | (-) 11566 | -0.009311 |
| 5 1 1 1 | 23 8 3 3 | 79 62 | (-) 12157 | 0.011110 |
| 5 1 1 1 | 22 9 3 3 | 78 63 | (-) 12354 | 0.005049 |
| 5 1 1 1 | 20 11 3 3 | 76 65 | (-) 12748 | 0.004567 |
| 5 1 1 1 | 17 14 3 3 | 73 68 | (-) 13339 | 0.005010 |
| 5 1 1 1 | 16 15 3 3 | 72 69 | (-) 13536 | 0.003546 |
| 6 1 2 1 | 1 3 1 3 | 85 57 | (+) 11173 | 0.002968 |
| 7 1 3 1 | 13 2 1 2 | 112 29 | (-) 5656 | -0.003355 |
| 7 1 3 1 | 14 2 1 2 | 113 29 | (-) 5657 | 0.003051 |
| 7 1 3 1 | 12 3 1 2 | 111 30 | (-) 5853 | -0.002834 |
| 7 1 3 1 | 13 3 1 3 | 112 57 | (-) 11200 | -0.002836 |
| 7 1 3 1 | 12 4 1 3 | 111 58 | (+) 11397 | -0.003179 |
| 7 1 3 1 | 12 4 1 3 | 111 58 | (-) 11397 | 0.004016 |
| 1 1 5 1 | 27 2 1 2 | 141 29 | (+) 5685 | 0.003794 |
| 1 1 5 1 | 27 2 1 2 | 141 29 | (-) 5685 | -0.006504 |
| 1 1 5 1 | 5 2 2 2 | 146 29 | (-) 5690 | -0.002986 |
| 1 1 5 1 | 15 2 2 2 | 156 29 | (+) 5700 | 0.003794 |
| 1 1 5 1 | 15 2 2 2 | 156 29 | (-) 5700 | -0.006504 |
| 1 1 5 1 | 20 2 2 2 | 161 29 | (-) 5705 | -0.002986 |
| 1 1 5 1 | 13 3 1 3 | 127 57 | (-) 11215 | -0.002836 |
| 1 1 5 1 | 12 4 1 3 | 126 58 | (+) 11412 | -0.003179 |
| 1 1 5 1 | 12 4 1 3 | 126 58 | (-) 11412 | 0.004016 |
| 2 1 6 1 | 5 2 1 3 | 173 56 | (+) 11063 | 0.004190 |
| 3 1 7 1 | 15 2 1 3 | 198 56 | (-) 11088 | 0.009914 |
| 5 2 1 2 | 27 5 2 1 | 55 86 | (-) 16885 | 0.005299 |
| 5 2 1 2 | 22 10 2 1 | 50 91 | (-) 17870 | 0.002786 |
| 1 2 5 2 | 27 5 2 1 | 168 86 | (-) 16998 | -0.003035 |
| 2 2 6 2 | 2 3 1 1 | 170 84 | (+) 16604 | -0.003243 |
| 2 2 6 2 | 2 3 1 1 | 170 84 | (-) 16604 | -0.004393 |
| 2 2 6 2 | 4 3 1 1 | 172 84 | (-) 16606 | -0.003152 |
| 2 2 6 2 | 6 3 1 1 | 174 84 | (+) 16608 | 0.003082 |
| 2 2 6 2 | 6 3 1 1 | 174 84 | (-) 16608 | 0.003991 |
| 2 2 6 2 | 4 5 1 1 | 172 86 | (-) 17002 | 0.003356 |
| 5 3 1 3 | 12 5 2 1 | 40 101 | (-) 19840 | 0.005299 |
| 5 3 1 3 | 7 10 2 1 | 35 106 | (-) 20825 | 0.002786 |
| 1 3 5 3 | 14 3 2 1 | 155 99 | (+) 19559 | -0.003243 |
| 1 3 5 3 | 14 3 2 1 | 155 99 | (-) 19559 | -0.004393 |
| 1 3 5 3 | 16 3 2 1 | 157 99 | (-) 19561 | -0.003152 |
| 1 3 5 3 | 18 3 2 1 | 159 99 | (+) 19563 | 0.003082 |
| 1 3 5 3 | 18 3 2 1 | 159 99 | (-) 19563 | 0.003991 |
| 1 3 5 3 | 12 5 2 1 | 153 101 | (-) 19953 | -0.003035 |
| 1 3 5 3 | 16 5 2 1 | 157 101 | (-) 19957 | 0.003356 |
| 7 5 3 5 | 14 2 1 2 | 113 141 | (-) 27833 | -0.003612 |
| 7 5 3 5 | 14 6 1 2 | 113 145 | (-) 28625 | 0.002875 |
| 1 5 5 5 | 1 2 1 2 | 115 141 | (-) 27835 | -0.003019 |
| 1 5 5 5 | 3 2 1 2 | 117 141 | (-) 27837 | 0.003427 |
| 5 6 1 6 | 28 3 3 1 | 84 170 | (-) 33546 | -0.003520 |
| 6 6 2 6 | 2 1 1 1 | 86 168 | (+) 33152 | -0.004004 |
| 6 6 2 6 | 2 1 1 1 | 86 168 | (-) 33152 | -0.005542 |
| 6 6 2 6 | 4 1 1 1 | 88 168 | (+) 33154 | -0.003754 |
| 6 6 2 6 | 4 1 1 1 | 88 168 | (-) 33154 | -0.004957 |
| 6 6 2 6 | 6 1 1 1 | 90 168 | (+) 33156 | 0.003677 |
| 6 6 2 6 | 6 1 1 1 | 90 168 | (-) 33156 | 0.004896 |
| 6 6 2 6 | 3 2 1 1 | 87 169 | (+) 33351 | 0.003274 |
| 6 6 2 6 | 4 3 1 1 | 88 170 | (+) 33550 | 0.003072 |
| 6 6 2 6 | 4 3 1 1 | 88 170 | (-) 33550 | 0.003876 |
| 1 6 5 6 | 23 7 2 1 | 164 174 | (-) 34418 | -0.003767 |
| 2 6 6 6 | 2 1 1 1 | 170 168 | (-) 33236 | -0.003456 |
| 2 6 6 6 | 1 2 1 1 | 169 169 | (-) 33433 | 0.006417 |
| 5 7 1 7 | 15 1 3 1 | 71 183 | (+) 36107 | -0.004004 |
| 5 7 1 7 | 15 1 3 1 | 71 183 | (-) 36107 | -0.005542 |
| 5 7 1 7 | 17 1 3 1 | 73 183 | (+) 36109 | -0.003754 |
| 5 7 1 7 | 17 1 3 1 | 73 183 | (-) 36109 | -0.004957 |
| 5 7 1 7 | 19 1 3 1 | 75 183 | (+) 36111 | 0.003677 |
| 5 7 1 7 | 19 1 3 1 | 75 183 | (-) 36111 | 0.004896 |
| 5 7 1 7 | 16 2 3 1 | 72 184 | (+) 36306 | 0.003274 |
| 5 7 1 7 | 13 3 3 1 | 69 185 | (-) 36501 | -0.003520 |
| 5 7 1 7 | 17 3 3 1 | 73 185 | (+) 36505 | 0.003072 |
| 5 7 1 7 | 17 3 3 1 | 73 185 | (-) 36505 | 0.003876 |
| 1 7 5 7 | 14 1 2 1 | 155 183 | (-) 36191 | -0.003456 |
| 1 7 5 7 | 13 2 2 1 | 154 184 | (-) 36388 | 0.006417 |
| 1 7 5 7 | 8 7 2 1 | 149 189 | (-) 37373 | -0.003767 |
| 2 2 5 1 | 15 1 2 3 | 111 31 | (-) 43497 | -0.006668 |
| 2 2 5 1 | 15 3 2 3 | 111 33 | (-) 43789 | -0.003176 |
| 2 2 5 1 | 15 5 2 3 | 111 35 | (-) 44081 | -0.002917 |
| 6 1 1 2 | 2 1 2 1 | 17 46 | (+) 45593 | -0.004244 |
| 6 1 1 2 | 2 1 2 1 | 17 46 | (-) 45593 | -0.003356 |
| 6 1 1 2 | 1 1 3 1 | 31 46 | (-) 45607 | 0.007895 |
| 6 1 1 2 | 4 1 3 1 | 34 46 | (-) 45610 | -0.003895 |
| 6 1 1 2 | 1 2 3 1 | 31 47 | (+) 45753 | 0.003122 |
| 2 1 5 2 | 1 1 2 1 | 97 46 | (-) 45673 | -0.003020 |
| 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | -0.003574 |
| 2 6 5 5 | 15 3 2 2 | 111 98 | (+) 53279 | -0.003677 |
| 4 3 6 1 | 8 1 1 3 | 119 31 | (-) 64821 | -0.006668 |
| 4 3 6 1 | 8 3 1 3 | 119 33 | (-) 65113 | -0.003176 |
| 4 3 6 1 | 8 5 1 3 | 119 35 | (-) 65405 | -0.002917 |
| 7 1 1 3 | 2 1 2 1 | 17 54 | (+) 68077 | -0.004244 |
| 7 1 1 3 | 2 1 2 1 | 17 54 | (-) 68077 | -0.003356 |
| 7 1 1 3 | 1 1 3 1 | 31 54 | (-) 68091 | 0.007895 |
| 7 1 1 3 | 4 1 3 1 | 34 54 | (-) 68094 | -0.003895 |
| 7 1 1 3 | 1 2 3 1 | 31 55 | (+) 68237 | 0.003122 |
| 3 1 5 3 | 1 1 2 1 | 97 54 | (-) 68157 | -0.003020 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.003574 |
| 4 7 6 5 | 8 3 1 2 | 119 98 | (+) 74603 | -0.003677 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.199519
Printed all double excitations greater than 0.002773
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1127 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2261 %
Double Excitation Contribution (+/-): 0.0693 % / 99.7046 %
||T1||/||T2|| : 0.0476
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 | | -0.026415 |
| 3 7 | 1 1 | 184 | | 0.026415 |
| 6 2 | 1 1 | 85 | | 0.016615 |
| 7 3 | 1 1 | 100 | | -0.016615 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | -0.698612 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | 0.698612 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.009509
Printed all double excitations greater than 0.199774
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.1369 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2895 %
Double Excitation Contribution (+/-): 0.0687 % / 99.6418 %
||T1||/||T2|| : 0.0539
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 | | -0.026562 |
| 3 7 | 1 1 | 184 | | -0.026562 |
| 5 1 | 1 3 | 57 | | -0.022504 |
| 6 2 | 1 1 | 85 | | 0.016628 |
| 7 3 | 1 1 | 100 | | 0.016628 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | -0.698361 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.698361 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.010762
Printed all double excitations greater than 0.199710
*******************************************************************************
--------------------------
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 0.0899582120 2.4478874691
2 0.5742668597 15.6265961593
3 0.7159587062 19.4822274335
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.277062208072721
@@ 6 2 -198.792753560319454
@@ 6 3 -198.651061713833656
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.4479 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.8989 %
Double Excitation Contribution : 20.1011 %
||T1||/||T2|| : 1.9937
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 46 | | 0.888705 |
+-----------------------------------------------------------------------------+
| 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | 0.419567 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.178772
Printed all double excitations greater than 0.089668
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6266 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.9895 %
Double Excitation Contribution : 80.0105 %
||T1||/||T2|| : 0.4998
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 | | -0.130230 |
| 5 2 | 1 1 | 46 | | 0.410822 |
+-----------------------------------------------------------------------------+
| 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | -0.848647 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9518
Printed all single excitations greater than 0.089419
Printed all double excitations greater than 0.178897
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.4822 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9611 %
Double Excitation Contribution : 7.0389 %
||T1||/||T2|| : 3.6341
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 | | 0.938455 |
+-----------------------------------------------------------------------------+
| 7 2 3 1 | 5 12 1 3 | 104 42 | 8222 | 0.162153 |
| 6 1 1 1 | 14 8 1 3 | 14 62 | 37828 | 0.076106 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9554
Printed all single excitations greater than 0.192833
Printed all double excitations greater than 0.053062
*******************************************************************************
--------------------------
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 0.0772322041 2.1015951795
2 0.4951042735 13.4724726112
3 0.6962757591 18.9466271972
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.289788215940490
@@ 6 2 -198.871916146519396
@@ 6 3 -198.670744660945132
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.1016 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7094 %
Double Excitation Contribution (+/-): 0.1244 % / 4.1662 %
||T1||/||T2|| : 4.7230
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 46 | | 0.970711 |
+-----------------------------------------------------------------------------+
| 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | 0.186836 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.195662
Printed all double excitations greater than 0.041428
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.4725 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 39.3829 %
Double Excitation Contribution (+/-): 1.8948 % / 58.7224 %
||T1||/||T2|| : 0.8060
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 | | -0.220291 |
| 1 6 | 4 1 | 115 | | -0.126971 |
| 5 2 | 1 1 | 46 | | 0.554708 |
+-----------------------------------------------------------------------------+
| 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | -0.729193 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9508
Printed all single excitations greater than 0.125512
Printed all double excitations greater than 0.155714
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.9466 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7848 %
Double Excitation Contribution (+/-): 0.4238 % / 1.7914 %
||T1||/||T2|| : 6.6440
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 | | 0.942817 |
| 5 2 | 2 1 | 47 | | 0.267396 |
+-----------------------------------------------------------------------------+
| 7 2 3 1 | 5 12 1 3 | 104 42 | (-) 8222 | 0.078737 |
| 6 1 1 1 | 14 8 1 3 | 14 62 | (+) 37828 | -0.043781 |
| 6 1 1 1 | 14 8 1 3 | 14 62 | (-) 37828 | 0.045488 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.197772
Printed all double excitations greater than 0.029767
*******************************************************************************
--------------------------
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 0.0899582120 2.4478874691
2 0.5742668597 15.6265961593
3 0.7159587062 19.4822274335
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.277062208072721
@@ 7 2 -198.792753560319426
@@ 7 3 -198.651061713833656
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.4479 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.8989 %
Double Excitation Contribution : 20.1011 %
||T1||/||T2|| : 1.9937
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 54 | | 0.888705 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | 0.419567 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.178772
Printed all double excitations greater than 0.089668
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6266 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.9895 %
Double Excitation Contribution : 80.0105 %
||T1||/||T2|| : 0.4998
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 | | -0.130230 |
| 5 3 | 1 1 | 54 | | 0.410822 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | -0.848647 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9518
Printed all single excitations greater than 0.089419
Printed all double excitations greater than 0.178897
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.4822 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9611 %
Double Excitation Contribution : 7.0389 %
||T1||/||T2|| : 3.6341
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 | | 0.938455 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 13 12 1 3 | 112 42 | 8230 | 0.162153 |
| 1 1 7 1 | 11 18 1 3 | 130 72 | 54004 | 0.076106 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9554
Printed all single excitations greater than 0.192833
Printed all double excitations greater than 0.053062
*******************************************************************************
--------------------------
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 0.0772322041 2.1015951795
2 0.4951042735 13.4724726112
3 0.6962757591 18.9466271972
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.289788215940490
@@ 7 2 -198.871916146519396
@@ 7 3 -198.670744660945104
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.1016 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7094 %
Double Excitation Contribution (+/-): 0.1244 % / 4.1662 %
||T1||/||T2|| : 4.7230
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 54 | | 0.970711 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | 0.186836 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.195662
Printed all double excitations greater than 0.041428
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.4725 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 39.3829 %
Double Excitation Contribution (+/-): 1.8948 % / 58.7224 %
||T1||/||T2|| : 0.8060
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 | | -0.220291 |
| 1 7 | 4 1 | 123 | | -0.126971 |
| 5 3 | 1 1 | 54 | | 0.554708 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | -0.729193 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9508
Printed all single excitations greater than 0.125512
Printed all double excitations greater than 0.155714
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.9466 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7848 %
Double Excitation Contribution (+/-): 0.4238 % / 1.7914 %
||T1||/||T2|| : 6.6440
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 | | 0.942817 |
| 5 3 | 2 1 | 55 | | 0.267396 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 13 12 1 3 | 112 42 | (-) 8230 | 0.078737 |
| 1 1 7 1 | 11 18 1 3 | 130 72 | (+) 54004 | -0.043781 |
| 1 1 7 1 | 11 18 1 3 | 130 72 | (-) 54004 | 0.045488 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.197772
Printed all double excitations greater than 0.029767
*******************************************************************************
--------------------------
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 0.2600192714 7.0754842957
2 0.7352363176 20.0067979242
3 0.8105299946 22.0556430961
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -199.107001148666768
@@ 8 2 -198.631784102421619
@@ 8 3 -198.556490425480348
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0755 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0571 %
Double Excitation Contribution : 99.9429 %
||T1||/||T2|| : 0.0239
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 | | 0.013252 |
| 3 6 | 1 1 | 71 | | -0.013252 |
| 6 3 | 1 1 | 40 | | -0.008405 |
| 7 2 | 1 1 | 25 | | 0.008405 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | 0.699408 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | -0.699409 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.004777
Printed all double excitations greater than 0.199943
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.0068 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.5510 %
Double Excitation Contribution : 98.4490 %
||T1||/||T2|| : 0.1255
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 | | 0.081156 |
| 3 6 | 1 1 | 71 | | 0.081159 |
| 6 3 | 1 1 | 40 | | 0.031561 |
| 7 2 | 1 1 | 25 | | 0.031565 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | 0.667198 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | 0.667198 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9516
Printed all single excitations greater than 0.024908
Printed all double excitations greater than 0.198443
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.0556 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8876 %
Double Excitation Contribution : 7.1124 %
||T1||/||T2|| : 3.6139
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 | | 0.671577 |
| 3 6 | 1 1 | 71 | | 0.670807 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 25 5 3 1 | 81 29 | 5625 | 0.123156 |
| 6 3 2 2 | 12 5 1 1 | 96 29 | 5640 | 0.123294 |
| 6 4 1 2 | 1 1 3 1 | 31 46 | 26401 | 0.060449 |
| 7 1 1 2 | 1 9 3 1 | 31 54 | 48885 | 0.060508 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.192756
Printed all double excitations greater than 0.053338
*******************************************************************************
--------------------------
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 0.2613862546 7.1126818020
2 0.6511680831 17.7191848949
3 0.7929292742 21.5767031329
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -199.105634165421094
@@ 8 2 -198.715852336940458
@@ 8 3 -198.574091145806847
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1127 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2261 %
Double Excitation Contribution (+/-): 0.0693 % / 99.7047 %
||T1||/||T2|| : 0.0476
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 | | -0.026414 |
| 3 6 | 1 1 | 71 | | -0.026414 |
| 6 3 | 1 1 | 40 | | 0.016615 |
| 7 2 | 1 1 | 25 | | 0.016615 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | -0.698612 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | -0.698612 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.009510
Printed all double excitations greater than 0.199774
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.7192 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.7617 %
Double Excitation Contribution (+/-): 0.1020 % / 98.1363 %
||T1||/||T2|| : 0.1339
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 | | -0.081073 |
| 3 6 | 1 1 | 71 | | 0.081073 |
| 6 3 | 1 1 | 40 | | -0.041931 |
| 7 2 | 1 1 | 25 | | 0.041931 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | -0.666461 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | 0.666461 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9513
Printed all single excitations greater than 0.026546
Printed all double excitations greater than 0.198230
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.5767 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0039 %
Double Excitation Contribution (+/-): 0.3826 % / 1.6135 %
||T1||/||T2|| : 7.0070
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 | | 0.680300 |
| 3 6 | 1 1 | 71 | | 0.680301 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 25 5 3 1 | 81 29 | (-) 5625 | 0.060675 |
| 6 3 2 2 | 12 5 1 1 | 96 29 | (-) 5640 | 0.060674 |
| 6 4 1 2 | 1 1 3 1 | 31 46 | (+) 26401 | -0.032614 |
| 6 4 1 2 | 1 1 3 1 | 31 46 | (-) 26401 | 0.030558 |
| 7 1 1 2 | 1 9 3 1 | 31 54 | (+) 48885 | -0.032614 |
| 7 1 1 2 | 1 9 3 1 | 31 54 | (-) 48885 | 0.030558 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.197994
Printed all double excitations greater than 0.028257
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 : -199.3670204200548710
Iter. 1: Coupled cluster CC3 energy : -199.4031462417149783
Iter. 2: Coupled cluster CC3 energy : -199.3983470281360155
Iter. 3: Coupled cluster CC3 energy : -199.4037827714379603
Iter. 4: Coupled cluster CC3 energy : -199.4043775897562796
Iter. 5: Coupled cluster CC3 energy : -199.4043008148579474
Iter. 6: Coupled cluster CC3 energy : -199.4043643936353192
Iter. 7: Coupled cluster CC3 energy : -199.4043447885352691
Iter. 8: Coupled cluster CC3 energy : -199.4043346369888638
Iter. 9: Coupled cluster CC3 energy : -199.4043439937937308
Iter. 10: Coupled cluster CC3 energy : -199.4043411922594089
Iter. 11: Coupled cluster CC3 energy : -199.4043453878279024
Iter. 12: Coupled cluster CC3 energy : -199.4043455778736984
Iter. 13: Coupled cluster CC3 energy : -199.4043465544130811
Iter. 14: Coupled cluster CC3 energy : -199.4043449457891484
Iter. 15: Coupled cluster CC3 energy : -199.4043452725298664
Iter. 16: Coupled cluster CC3 energy : -199.4043455098353945
Iter. 17: Coupled cluster CC3 energy : -199.4043456459928336
Iter. 18: Coupled cluster CC3 energy : -199.4043456344292622
Iter. 19: Coupled cluster CC3 energy : -199.4043456795542397
Iter. 20: Coupled cluster CC3 energy : -199.4043456808911685
CC3 energy converged to within 0.10D-07 is -199.404345680891
Final 2-norm of the CC vector function: 2.14180672D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.6760039984
Total RSTAR energy: -199.3670204201
Total CC3 energy: -199.4043456809
+--------------------------------------------+
! 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= 0.601674
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1063395041 2.8936451041
2 0.1096899493 2.9848153550
3 0.4743831214 12.9086213798
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -199.298006176743598
@@ 1 2 -199.294655731569463
@@ 1 3 -198.929962559468066
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8936 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0522 %
Double Excitation Contribution : 99.9478 %
||T1||/||T2|| : 0.0228
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | -0.009770 |
| 3 3 | 1 1 | 97 | | 0.009770 |
| 6 6 | 1 1 | 168 | | 0.009949 |
| 6 6 | 5 1 | 172 | | 0.004816 |
| 7 7 | 1 1 | 183 | | -0.009949 |
| 7 7 | 5 1 | 187 | | -0.004816 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | 0.554057 |
| 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | -0.554057 |
| 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | -0.413790 |
| 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | 0.413790 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.004568
Printed all double excitations greater than 0.199948
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 2.9848 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0636 %
Double Excitation Contribution : 99.9364 %
||T1||/||T2|| : 0.0252
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.009917 |
| 3 3 | 1 1 | 97 | | 0.009917 |
| 5 5 | 1 2 | 140 | | 0.009486 |
| 6 6 | 1 1 | 168 | | -0.010210 |
| 7 7 | 1 1 | 183 | | -0.010210 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | -0.541914 |
| 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | -0.541914 |
| 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | 0.429215 |
| 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | 0.429215 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.005045
Printed all double excitations greater than 0.199936
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.9086 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.8441 %
Double Excitation Contribution : 93.1559 %
||T1||/||T2|| : 0.2711
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | -0.130488 |
| 1 1 | 4 3 | 58 | | -0.100555 |
| 5 5 | 1 2 | 140 | | -0.184059 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 3 | 57 57 | 47668 | -0.800028 |
| 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | 0.265531 |
| 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | 0.265531 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9176
Printed all single excitations greater than 0.052322
Printed all double excitations greater than 0.193035
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= 0.474383
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.110056 2.994765
2 0.113326 3.083746
3 0.479436 13.046118
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= 0.479436
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.109912 2.990865
2 0.113187 3.079985
3 0.479243 13.040879
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= 0.479243
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.109918 2.991011
2 0.113193 3.080128
3 0.479250 13.041046
Converged root to diff. -0.000006 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -198.925096057280967
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9910 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0535 %
Double Excitation Contribution : 99.9465 %
||T1||/||T2|| : 0.0231
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | -0.009945 |
| 3 3 | 1 1 | 97 | | 0.009945 |
| 6 6 | 1 1 | 168 | | 0.010092 |
| 6 6 | 5 1 | 172 | | 0.004815 |
| 7 7 | 1 1 | 183 | | -0.010092 |
| 7 7 | 5 1 | 187 | | -0.004815 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | 0.553072 |
| 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | -0.553072 |
| 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | -0.414934 |
| 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | 0.414934 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.004624
Printed all double excitations greater than 0.199947
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.0801 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0650 %
Double Excitation Contribution : 99.9350 %
||T1||/||T2|| : 0.0255
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.010099 |
| 3 3 | 1 1 | 97 | | 0.010099 |
| 5 5 | 1 2 | 140 | | 0.009504 |
| 6 6 | 1 1 | 168 | | -0.010355 |
| 7 7 | 1 1 | 183 | | -0.010355 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | -0.541369 |
| 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | -0.541369 |
| 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | 0.429747 |
| 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | 0.429747 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.005100
Printed all double excitations greater than 0.199935
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.0410 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.0387 %
Double Excitation Contribution : 92.9613 %
||T1||/||T2|| : 0.2752
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | -0.133269 |
| 1 1 | 4 3 | 58 | | -0.102095 |
| 5 5 | 1 2 | 140 | | -0.185978 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 3 | 57 57 | 47668 | -0.808019 |
| 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | 0.256113 |
| 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | 0.256113 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9202
Printed all single excitations greater than 0.053061
Printed all double excitations greater than 0.192833
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= 0.113193
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.119518 3.252250
2 0.122614 3.336490
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= 0.122614
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.119289 3.246022
2 0.122389 3.330385
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= 0.122389
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.119294 3.246168
2 0.122395 3.330529
Converged root to diff. -0.000005 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -199.281950993176025
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2462 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0567 %
Double Excitation Contribution : 99.9433 %
||T1||/||T2|| : 0.0238
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | -0.010368 |
| 3 3 | 1 1 | 97 | | 0.010368 |
| 6 6 | 1 1 | 168 | | 0.010440 |
| 6 6 | 5 1 | 172 | | 0.004818 |
| 7 7 | 1 1 | 183 | | -0.010440 |
| 7 7 | 5 1 | 187 | | -0.004818 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | 0.550849 |
| 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | -0.550849 |
| 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | -0.417485 |
| 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | 0.417485 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.004762
Printed all double excitations greater than 0.199943
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.3305 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0684 %
Double Excitation Contribution : 99.9316 %
||T1||/||T2|| : 0.0262
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.010531 |
| 3 3 | 1 1 | 97 | | 0.010531 |
| 5 5 | 1 2 | 140 | | 0.009590 |
| 6 6 | 1 1 | 168 | | -0.010677 |
| 7 7 | 1 1 | 183 | | -0.010677 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | -0.540124 |
| 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | -0.540124 |
| 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | 0.430961 |
| 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | 0.430961 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.005231
Printed all double excitations greater than 0.199932
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.119294
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.119369 3.248187
Converged root to diff. -0.000074 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -199.284976984607596
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2482 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0567 %
Double Excitation Contribution : 99.9433 %
||T1||/||T2|| : 0.0238
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | -0.010368 |
| 3 3 | 1 1 | 97 | | 0.010368 |
| 6 6 | 1 1 | 168 | | 0.010440 |
| 6 6 | 5 1 | 172 | | 0.004818 |
| 7 7 | 1 1 | 183 | | -0.010440 |
| 7 7 | 5 1 | 187 | | -0.004818 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | 0.550849 |
| 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | -0.550849 |
| 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | -0.417485 |
| 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | 0.417485 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.004762
Printed all double excitations greater than 0.199943
--------------------------
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= 0.827912
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7780009325 21.1704822909
2 0.7875101087 21.4292401380
3 0.7997825071 21.7631890856
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.626344748357099
@@ 1 2 -198.616835572158607
@@ 1 3 -198.604563173773414
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.1705 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 56.6461 %
Double Excitation Contribution (+/-): 14.4325 % / 28.9214 %
||T1||/||T2|| : 1.1431
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | -0.182068 |
| 2 2 | 1 1 | 82 | | 0.225621 |
| 3 3 | 1 1 | 97 | | 0.225621 |
| 5 5 | 1 2 | 140 | | 0.624871 |
+-----------------------------------------------------------------------------+
| 5 1 6 2 | 1 1 1 1 | 111 46 | (+) 25654 | 0.260199 |
| 5 1 6 2 | 1 1 1 1 | 111 46 | (-) 25654 | -0.232774 |
| 5 1 7 3 | 1 1 1 1 | 119 54 | (+) 37309 | 0.260199 |
| 5 1 7 3 | 1 1 1 1 | 119 54 | (-) 37309 | -0.232774 |
| 1 5 6 2 | 1 1 1 1 | 112 46 | (-) 71978 | -0.253197 |
| 1 5 7 3 | 1 1 1 1 | 120 54 | (-) 83641 | -0.253197 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9473
Printed all single excitations greater than 0.150527
Printed all double excitations greater than 0.131687
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.4292 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.1883 %
Double Excitation Contribution (+/-): 1.9312 % / 9.8805 %
||T1||/||T2|| : 2.7324
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.515799 |
| 3 3 | 1 1 | 97 | | 0.515799 |
| 5 5 | 1 2 | 140 | | 0.427581 |
| 6 6 | 1 1 | 168 | | 0.251974 |
| 7 7 | 1 1 | 183 | | 0.251974 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 3 | 111 31 | (-) 25639 | 0.080064 |
| 5 1 6 2 | 1 1 1 1 | 111 46 | (+) 25654 | -0.086565 |
| 5 1 6 2 | 1 1 1 1 | 111 46 | (-) 25654 | 0.121498 |
| 5 3 7 1 | 1 1 1 3 | 119 31 | (-) 37286 | 0.080064 |
| 5 1 7 3 | 1 1 1 1 | 119 54 | (+) 37309 | -0.086565 |
| 5 1 7 3 | 1 1 1 1 | 119 54 | (-) 37309 | 0.121498 |
| 5 5 1 1 | 1 1 3 2 | 57 29 | (-) 47640 | 0.072060 |
| 1 5 6 2 | 1 1 1 1 | 112 46 | (-) 71978 | 0.118240 |
| 1 5 7 3 | 1 1 1 1 | 120 54 | (-) 83641 | 0.118240 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.187817
Printed all double excitations greater than 0.068736
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.7632 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9785 %
Double Excitation Contribution (+/-): 1.1128 % / 4.9087 %
||T1||/||T2|| : 3.9506
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.536936 |
| 2 2 | 1 1 | 82 | | 0.362952 |
| 3 3 | 1 1 | 97 | | 0.362952 |
| 5 5 | 1 2 | 140 | | -0.555124 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 3 | 111 31 | (-) 25639 | 0.055484 |
| 5 1 6 2 | 1 1 1 1 | 111 46 | (+) 25654 | 0.057691 |
| 5 3 7 1 | 1 1 1 3 | 119 31 | (-) 37286 | 0.055484 |
| 5 1 7 3 | 1 1 1 1 | 119 54 | (+) 37309 | 0.057691 |
| 5 5 1 1 | 1 1 3 2 | 57 29 | (-) 47640 | -0.119253 |
| 5 5 1 1 | 2 1 3 3 | 58 57 | (-) 47725 | 0.070439 |
| 1 5 6 2 | 1 1 1 1 | 112 46 | (-) 71978 | -0.058833 |
| 1 5 7 3 | 1 1 1 1 | 120 54 | (-) 83641 | -0.058833 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9481
Printed all single excitations greater than 0.193885
Printed all double excitations greater than 0.049078
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= 0.799783
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.778796 21.192124
2 0.787839 21.438181
3 0.799992 21.768900
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= 0.799992
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.778791 21.191980
2 0.787837 21.438139
3 0.799992 21.768878
Converged root to diff. 0.000001 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -198.604354116507864
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.1920 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 60.6998 %
Double Excitation Contribution (+/-): 13.0576 % / 26.2426 %
||T1||/||T2|| : 1.2428
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | -0.188785 |
| 2 2 | 1 1 | 82 | | 0.244020 |
| 3 3 | 1 1 | 97 | | 0.244020 |
| 5 5 | 1 2 | 140 | | 0.637064 |
+-----------------------------------------------------------------------------+
| 5 1 6 2 | 1 1 1 1 | 111 46 | (+) 25654 | 0.247192 |
| 5 1 6 2 | 1 1 1 1 | 111 46 | (-) 25654 | -0.219433 |
| 5 1 7 3 | 1 1 1 1 | 119 54 | (+) 37309 | 0.247192 |
| 5 1 7 3 | 1 1 1 1 | 119 54 | (-) 37309 | -0.219433 |
| 1 5 6 2 | 1 1 1 1 | 112 46 | (-) 71978 | -0.239176 |
| 1 5 7 3 | 1 1 1 1 | 120 54 | (-) 83641 | -0.239176 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9453
Printed all single excitations greater than 0.155820
Printed all double excitations greater than 0.125380
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.4381 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.0893 %
Double Excitation Contribution (+/-): 2.2625 % / 10.6483 %
||T1||/||T2|| : 2.5972
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.520801 |
| 3 3 | 1 1 | 97 | | 0.520801 |
| 5 5 | 1 2 | 140 | | 0.403077 |
| 6 6 | 1 1 | 168 | | 0.254142 |
| 7 7 | 1 1 | 183 | | 0.254142 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 3 | 111 31 | (-) 25639 | 0.080096 |
| 5 1 6 2 | 1 1 1 1 | 111 46 | (+) 25654 | -0.095132 |
| 5 1 6 2 | 1 1 1 1 | 111 46 | (-) 25654 | 0.129312 |
| 5 3 7 1 | 1 1 1 3 | 119 31 | (-) 37286 | 0.080096 |
| 5 1 7 3 | 1 1 1 1 | 119 54 | (+) 37309 | -0.095132 |
| 5 1 7 3 | 1 1 1 1 | 119 54 | (-) 37309 | 0.129312 |
| 1 5 6 2 | 1 1 1 1 | 112 46 | (-) 71978 | 0.126569 |
| 1 5 7 3 | 1 1 1 1 | 120 54 | (-) 83641 | 0.126569 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.186643
Printed all double excitations greater than 0.071863
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.7689 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8163 %
Double Excitation Contribution (+/-): 1.1678 % / 5.0159 %
||T1||/||T2|| : 3.8951
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.538084 |
| 2 2 | 1 1 | 82 | | 0.359576 |
| 3 3 | 1 1 | 97 | | 0.359576 |
| 5 5 | 1 2 | 140 | | -0.557955 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 3 | 111 31 | (-) 25639 | 0.054537 |
| 5 1 6 2 | 1 1 1 1 | 111 46 | (+) 25654 | 0.060150 |
| 5 3 7 1 | 1 1 1 3 | 119 31 | (-) 37286 | 0.054537 |
| 5 1 7 3 | 1 1 1 1 | 119 54 | (+) 37309 | 0.060150 |
| 5 5 1 1 | 1 1 3 2 | 57 29 | (-) 47640 | -0.119597 |
| 5 5 1 1 | 2 1 3 3 | 58 57 | (-) 47725 | 0.070555 |
| 1 5 6 2 | 1 1 1 1 | 112 46 | (-) 71978 | -0.061794 |
| 1 5 7 3 | 1 1 1 1 | 120 54 | (-) 83641 | -0.061794 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9484
Printed all single excitations greater than 0.193718
Printed all double excitations greater than 0.049734
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= 0.787837
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.779119 21.200916
2 0.787987 21.442214
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= 0.787987
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.779116 21.200828
2 0.787986 21.442191
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -198.616359647960735
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.2008 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 62.4442 %
Double Excitation Contribution (+/-): 12.4549 % / 25.1010 %
||T1||/||T2|| : 1.2895
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | -0.191311 |
| 2 2 | 1 1 | 82 | | 0.252067 |
| 3 3 | 1 1 | 97 | | 0.252067 |
| 5 5 | 1 2 | 140 | | 0.641791 |
+-----------------------------------------------------------------------------+
| 5 1 6 2 | 1 1 1 1 | 111 46 | (+) 25654 | 0.241278 |
| 5 1 6 2 | 1 1 1 1 | 111 46 | (-) 25654 | -0.213500 |
| 5 1 7 3 | 1 1 1 1 | 119 54 | (+) 37309 | 0.241278 |
| 5 1 7 3 | 1 1 1 1 | 119 54 | (-) 37309 | -0.213500 |
| 1 5 6 2 | 1 1 1 1 | 112 46 | (-) 71978 | -0.232942 |
| 1 5 7 3 | 1 1 1 1 | 120 54 | (-) 83641 | -0.232942 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9443
Printed all single excitations greater than 0.158043
Printed all double excitations greater than 0.122566
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.4422 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.5634 %
Double Excitation Contribution (+/-): 2.4222 % / 11.0144 %
||T1||/||T2|| : 2.5382
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.523017 |
| 3 3 | 1 1 | 97 | | 0.523017 |
| 5 5 | 1 2 | 140 | | 0.391231 |
| 6 6 | 1 1 | 168 | | 0.255015 |
| 7 7 | 1 1 | 183 | | 0.255015 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 3 | 111 31 | (-) 25639 | 0.080106 |
| 5 1 6 2 | 1 1 1 1 | 111 46 | (+) 25654 | -0.098995 |
| 5 1 6 2 | 1 1 1 1 | 111 46 | (-) 25654 | 0.132818 |
| 5 3 7 1 | 1 1 1 3 | 119 31 | (-) 37286 | 0.080106 |
| 5 1 7 3 | 1 1 1 1 | 119 54 | (+) 37309 | -0.098995 |
| 5 1 7 3 | 1 1 1 1 | 119 54 | (-) 37309 | 0.132818 |
| 1 5 6 2 | 1 1 1 1 | 112 46 | (-) 71978 | 0.130376 |
| 1 5 7 3 | 1 1 1 1 | 120 54 | (-) 83641 | 0.130376 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.186079
Printed all double excitations greater than 0.073312
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.779116
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.779350 21.207189
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.779350
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.779347 21.207108
Converged root to diff. 0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -198.624998767880669
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.2071 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 63.7016 %
Double Excitation Contribution (+/-): 12.0324 % / 24.2660 %
||T1||/||T2|| : 1.3247
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | -0.193288 |
| 2 2 | 1 1 | 82 | | 0.257778 |
| 3 3 | 1 1 | 97 | | 0.257778 |
| 5 5 | 1 2 | 140 | | 0.645056 |
+-----------------------------------------------------------------------------+
| 5 1 6 2 | 1 1 1 1 | 111 46 | (+) 25654 | 0.237040 |
| 5 1 6 2 | 1 1 1 1 | 111 46 | (-) 25654 | -0.209053 |
| 5 1 7 3 | 1 1 1 1 | 119 54 | (+) 37309 | 0.237040 |
| 5 1 7 3 | 1 1 1 1 | 119 54 | (-) 37309 | -0.209053 |
| 1 5 6 2 | 1 1 1 1 | 112 46 | (-) 71978 | -0.228282 |
| 1 5 7 3 | 1 1 1 1 | 120 54 | (-) 83641 | -0.228282 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9436
Printed all single excitations greater than 0.159627
Printed all double excitations greater than 0.120496
*******************************************************************************
--------------------------
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= 0.757618
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0449474085 1.2230812008
2 0.4701538424 12.7935368420
3 0.7513430027 20.4450831207
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.359398272434476
@@ 2 2 -198.934191838540443
@@ 2 3 -198.653002678163062
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.2231 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.1719 %
Double Excitation Contribution : 24.8281 %
||T1||/||T2|| : 1.7400
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 | | 0.861822 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | 0.470715 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.173403
Printed all double excitations greater than 0.099656
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7935 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.5897 %
Double Excitation Contribution : 79.4103 %
||T1||/||T2|| : 0.5092
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 | | 0.435221 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | -0.851926 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9567
Printed all single excitations greater than 0.090752
Printed all double excitations greater than 0.178225
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.4451 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.5431 %
Double Excitation Contribution : 15.4569 %
||T1||/||T2|| : 2.3387
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 | | 0.830061 |
| 5 6 | 2 1 | 112 | | 0.386024 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 7 10 1 2 | 117 149 | 21725 | 0.194738 |
| 1 1 6 5 | 24 10 1 2 | 135 151 | 65397 | 0.241586 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.183895
Printed all double excitations greater than 0.078631
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= 0.751343
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.044997 1.224433
2 0.470390 12.799950
3 0.751361 20.445564
Converged root to diff. -0.000018 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -198.652985010653680
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.2244 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.1893 %
Double Excitation Contribution : 24.8107 %
||T1||/||T2|| : 1.7408
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 | | 0.861923 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | 0.470536 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.173424
Printed all double excitations greater than 0.099621
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8000 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.5816 %
Double Excitation Contribution : 79.4184 %
||T1||/||T2|| : 0.5091
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 | | 0.435107 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | -0.851944 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9566
Printed all single excitations greater than 0.090734
Printed all double excitations greater than 0.178234
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.4456 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.5734 %
Double Excitation Contribution : 15.4266 %
||T1||/||T2|| : 2.3414
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 | | 0.830196 |
| 5 6 | 2 1 | 112 | | 0.386121 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 7 10 1 2 | 117 149 | 21725 | 0.194485 |
| 1 1 6 5 | 24 10 1 2 | 135 151 | 65397 | 0.241289 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.183928
Printed all double excitations greater than 0.078553
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= 0.470390
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.047060 1.280578
2 0.479996 13.061367
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= 0.479996
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.046993 1.278750
2 0.479696 13.053191
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= 0.479696
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.046995 1.278806
2 0.479706 13.053454
Converged root to diff. -0.000010 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -198.924640073491645
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.2788 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.8683 %
Double Excitation Contribution : 24.1317 %
||T1||/||T2|| : 1.7731
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 | | 0.865836 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | 0.463508 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.174205
Printed all double excitations greater than 0.098248
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0535 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.2548 %
Double Excitation Contribution : 79.7452 %
||T1||/||T2|| : 0.5040
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 47 | | -0.091276 |
| 5 6 | 1 1 | 111 | | 0.430418 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | -0.852756 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9596
Printed all single excitations greater than 0.090011
Printed all double excitations greater than 0.178600
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.046995
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.049733 1.353294
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.049733
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.049717 1.352870
Converged root to diff. 0.000016 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -199.354628610375215
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.3529 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.7204 %
Double Excitation Contribution : 23.2796 %
||T1||/||T2|| : 1.8154
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 | | 0.870720 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | 0.454528 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.175180
Printed all double excitations greater than 0.096498
*******************************************************************************
--------------------------
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= 0.725003
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0273643289 0.7446212673
2 0.3900844831 10.6147387449
3 0.7166182824 19.5001754147
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.376981351993408
@@ 2 2 -199.014261197755985
@@ 2 3 -198.687727398477108
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.7446 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4417 %
Double Excitation Contribution (+/-): 0.1423 % / 5.4160 %
||T1||/||T2|| : 4.1220
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 | | 0.963934 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | -0.214097 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.194362
Printed all double excitations greater than 0.047152
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.6147 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 38.9360 %
Double Excitation Contribution (+/-): 2.5653 % / 58.4987 %
||T1||/||T2|| : 0.7985
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 47 | | -0.147647 |
| 5 6 | 1 1 | 111 | | 0.587071 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | 0.735941 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9529
Printed all single excitations greater than 0.124797
Printed all double excitations greater than 0.156287
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.5002 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7890 %
Double Excitation Contribution (+/-): 0.3587 % / 4.8523 %
||T1||/||T2|| : 4.2650
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 | | -0.810845 |
| 5 6 | 2 1 | 112 | | -0.524000 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 7 10 1 2 | 117 149 | (-) 21725 | -0.139978 |
| 5 5 2 1 | 17 6 1 3 | 62 62 | (-) 52330 | -0.080582 |
| 1 1 6 5 | 24 10 1 2 | 135 151 | (-) 65397 | 0.093127 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.194719
Printed all double excitations greater than 0.045655
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= 0.716618
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.027415 0.745987
2 0.390420 10.623869
3 0.716652 19.501079
Converged root to diff. -0.000033 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -198.687694177072615
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.7460 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4483 %
Double Excitation Contribution (+/-): 0.1423 % / 5.4094 %
||T1||/||T2|| : 4.1246
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 | | 0.963969 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | -0.213952 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.194369
Printed all double excitations greater than 0.047124
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.6239 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 38.9238 %
Double Excitation Contribution (+/-): 2.5661 % / 58.5101 %
||T1||/||T2|| : 0.7983
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 47 | | -0.147795 |
| 5 6 | 1 1 | 111 | | 0.586906 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | 0.735981 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9529
Printed all single excitations greater than 0.124778
Printed all double excitations greater than 0.156302
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.5011 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8038 %
Double Excitation Contribution (+/-): 0.3583 % / 4.8379 %
||T1||/||T2|| : 4.2714
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 | | -0.810920 |
| 5 6 | 2 1 | 112 | | -0.524020 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 7 10 1 2 | 117 149 | (-) 21725 | -0.139687 |
| 5 5 2 1 | 17 6 1 3 | 62 62 | (-) 52330 | -0.080440 |
| 1 1 6 5 | 24 10 1 2 | 135 151 | (-) 65397 | 0.092996 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.194734
Printed all double excitations greater than 0.045590
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= 0.390420
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.029192 0.794366
2 0.402141 10.942815
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= 0.402141
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.029132 0.792709
2 0.401760 10.932450
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= 0.401760
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.029133 0.792739
2 0.401772 10.932771
Converged root to diff. -0.000012 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -199.002573743708439
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.7927 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6646 %
Double Excitation Contribution (+/-): 0.1421 % / 5.1932 %
||T1||/||T2|| : 4.2122
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 | | 0.965107 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | -0.209180 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.194592
Printed all double excitations greater than 0.046197
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9328 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 38.4898 %
Double Excitation Contribution (+/-): 2.5846 % / 58.9256 %
||T1||/||T2|| : 0.7910
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 47 | | -0.153151 |
| 5 6 | 1 1 | 111 | | 0.580869 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | 0.737541 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9512
Printed all single excitations greater than 0.124080
Printed all double excitations greater than 0.156857
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.029133
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.030909 0.841064
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.030909
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.030907 0.841030
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -199.373438383916437
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.8410 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8619 %
Double Excitation Contribution (+/-): 0.1420 % / 4.9961 %
||T1||/||T2|| : 4.2968
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 | | 0.966140 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | -0.204724 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.194794
Printed all double excitations greater than 0.045335
*******************************************************************************
--------------------------
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= 0.757618
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0449474085 1.2230812008
2 0.4701538424 12.7935368420
3 0.7513430027 20.4450831207
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.359398272434476
@@ 3 2 -198.934191838540443
@@ 3 3 -198.653002678163091
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.2231 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.1719 %
Double Excitation Contribution : 24.8281 %
||T1||/||T2|| : 1.7400
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 | | 0.861822 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | 0.470715 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.173403
Printed all double excitations greater than 0.099656
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7935 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.5897 %
Double Excitation Contribution : 79.4103 %
||T1||/||T2|| : 0.5092
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 | | 0.435221 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | -0.851926 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9567
Printed all single excitations greater than 0.090752
Printed all double excitations greater than 0.178225
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.4451 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.5431 %
Double Excitation Contribution : 15.4569 %
||T1||/||T2|| : 2.3387
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 | | 0.830061 |
| 5 7 | 2 1 | 120 | | 0.386024 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 7 21 1 2 | 87 160 | 23301 | 0.194738 |
| 4 1 6 5 | 2 21 1 2 | 113 162 | 66981 | 0.241586 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.183895
Printed all double excitations greater than 0.078631
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= 0.751343
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.044997 1.224433
2 0.470390 12.799950
3 0.751361 20.445564
Converged root to diff. -0.000018 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -198.652985010653680
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.2244 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.1893 %
Double Excitation Contribution : 24.8107 %
||T1||/||T2|| : 1.7408
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 | | 0.861923 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | 0.470536 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.173424
Printed all double excitations greater than 0.099621
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8000 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.5816 %
Double Excitation Contribution : 79.4184 %
||T1||/||T2|| : 0.5091
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 | | 0.435107 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | -0.851944 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9566
Printed all single excitations greater than 0.090734
Printed all double excitations greater than 0.178234
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.4456 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.5734 %
Double Excitation Contribution : 15.4266 %
||T1||/||T2|| : 2.3414
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 | | 0.830196 |
| 5 7 | 2 1 | 120 | | 0.386121 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 7 21 1 2 | 87 160 | 23301 | 0.194485 |
| 4 1 6 5 | 2 21 1 2 | 113 162 | 66981 | 0.241289 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.183928
Printed all double excitations greater than 0.078553
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= 0.470390
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.047060 1.280578
2 0.479996 13.061367
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= 0.479996
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.046993 1.278750
2 0.479696 13.053191
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= 0.479696
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.046995 1.278806
2 0.479706 13.053454
Converged root to diff. -0.000010 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -198.924640073491645
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.2788 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.8683 %
Double Excitation Contribution : 24.1317 %
||T1||/||T2|| : 1.7731
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 | | 0.865836 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | 0.463508 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.174205
Printed all double excitations greater than 0.098248
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0535 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.2548 %
Double Excitation Contribution : 79.7452 %
||T1||/||T2|| : 0.5040
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 55 | | -0.091276 |
| 5 7 | 1 1 | 119 | | 0.430418 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | -0.852756 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9596
Printed all single excitations greater than 0.090011
Printed all double excitations greater than 0.178600
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.046995
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.049733 1.353294
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.049733
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.049717 1.352870
Converged root to diff. 0.000016 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -199.354628610375215
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.3529 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.7204 %
Double Excitation Contribution : 23.2796 %
||T1||/||T2|| : 1.8154
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 | | 0.870720 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | 0.454528 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.175180
Printed all double excitations greater than 0.096498
*******************************************************************************
--------------------------
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= 0.725003
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0273643289 0.7446212673
2 0.3900844831 10.6147387449
3 0.7166182824 19.5001754147
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.376981351993408
@@ 3 2 -199.014261197755985
@@ 3 3 -198.687727398477108
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.7446 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4417 %
Double Excitation Contribution (+/-): 0.1423 % / 5.4160 %
||T1||/||T2|| : 4.1220
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 | | 0.963934 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | -0.214097 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.194362
Printed all double excitations greater than 0.047152
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.6147 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 38.9360 %
Double Excitation Contribution (+/-): 2.5653 % / 58.4987 %
||T1||/||T2|| : 0.7985
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 55 | | -0.147647 |
| 5 7 | 1 1 | 119 | | 0.587071 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | 0.735941 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9529
Printed all single excitations greater than 0.124797
Printed all double excitations greater than 0.156287
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.5002 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7890 %
Double Excitation Contribution (+/-): 0.3587 % / 4.8523 %
||T1||/||T2|| : 4.2650
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 | | -0.810845 |
| 5 7 | 2 1 | 120 | | -0.524000 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 7 21 1 2 | 87 160 | (-) 23301 | -0.139978 |
| 7 5 1 1 | 10 17 3 3 | 40 73 | (-) 53914 | -0.080582 |
| 4 1 6 5 | 2 21 1 2 | 113 162 | (-) 66981 | 0.093127 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.194719
Printed all double excitations greater than 0.045655
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= 0.716618
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.027415 0.745987
2 0.390420 10.623869
3 0.716652 19.501079
Converged root to diff. -0.000033 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -198.687694177072615
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.7460 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4483 %
Double Excitation Contribution (+/-): 0.1423 % / 5.4094 %
||T1||/||T2|| : 4.1246
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 | | 0.963969 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | -0.213952 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.194369
Printed all double excitations greater than 0.047124
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.6239 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 38.9238 %
Double Excitation Contribution (+/-): 2.5661 % / 58.5101 %
||T1||/||T2|| : 0.7983
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 55 | | -0.147795 |
| 5 7 | 1 1 | 119 | | 0.586906 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | 0.735981 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9529
Printed all single excitations greater than 0.124778
Printed all double excitations greater than 0.156302
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.5011 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8038 %
Double Excitation Contribution (+/-): 0.3583 % / 4.8379 %
||T1||/||T2|| : 4.2714
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 | | -0.810920 |
| 5 7 | 2 1 | 120 | | -0.524020 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 7 21 1 2 | 87 160 | (-) 23301 | -0.139687 |
| 7 5 1 1 | 10 17 3 3 | 40 73 | (-) 53914 | -0.080440 |
| 4 1 6 5 | 2 21 1 2 | 113 162 | (-) 66981 | 0.092996 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.194734
Printed all double excitations greater than 0.045590
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= 0.390420
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.029192 0.794366
2 0.402141 10.942815
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= 0.402141
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.029132 0.792709
2 0.401760 10.932450
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= 0.401760
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.029133 0.792739
2 0.401772 10.932771
Converged root to diff. -0.000012 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -199.002573743708467
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.7927 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6646 %
Double Excitation Contribution (+/-): 0.1421 % / 5.1932 %
||T1||/||T2|| : 4.2122
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 | | 0.965107 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | -0.209180 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.194592
Printed all double excitations greater than 0.046197
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9328 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 38.4898 %
Double Excitation Contribution (+/-): 2.5846 % / 58.9256 %
||T1||/||T2|| : 0.7910
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 55 | | -0.153151 |
| 5 7 | 1 1 | 119 | | 0.580869 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | 0.737541 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9512
Printed all single excitations greater than 0.124080
Printed all double excitations greater than 0.156857
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.029133
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.030909 0.841064
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.030909
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.030907 0.841030
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 -199.373438383916437
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.8410 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8619 %
Double Excitation Contribution (+/-): 0.1420 % / 4.9961 %
||T1||/||T2|| : 4.2968
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 | | 0.966140 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | -0.204724 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.194794
Printed all double excitations greater than 0.045335
*******************************************************************************
--------------------------
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
3 8.39967600D-01 1.42017640D-03 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.09837830
2 0.46941837
3 0.83996760
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
3 0.00142018
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.850109
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0983783111 2.6770100222
2 0.4694192243 12.7735468678
3 0.7939371311 21.6041283139
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -199.305967369757411
@@ 4 2 -198.934926456596685
@@ 4 3 -198.610408549754766
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.6770 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0251 %
Double Excitation Contribution : 99.9749 %
||T1||/||T2|| : 0.0158
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | -0.006686 |
| 3 2 | 1 1 | 25 | | -0.006686 |
| 6 7 | 1 1 | 86 | | 0.006858 |
| 6 7 | 5 1 | 90 | | 0.003444 |
| 7 6 | 1 1 | 71 | | 0.006858 |
| 7 6 | 5 1 | 75 | | 0.003444 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | 0.795413 |
| 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | -0.587199 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.003168
Printed all double excitations greater than 0.199975
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7735 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0543 %
Double Excitation Contribution : 99.9457 %
||T1||/||T2|| : 0.0233
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | -0.012688 |
| 3 2 | 1 1 | 25 | | -0.012688 |
| 6 7 | 1 1 | 86 | | -0.007502 |
| 7 6 | 1 1 | 71 | | -0.007502 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | -0.580370 |
| 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | -0.786577 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.004661
Printed all double excitations greater than 0.199946
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.6041 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1656 %
Double Excitation Contribution : 99.8344 %
||T1||/||T2|| : 0.0407
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.025384 |
| 3 2 | 1 1 | 25 | | -0.025384 |
| 6 7 | 1 1 | 86 | | 0.012537 |
| 7 6 | 1 1 | 71 | | -0.012537 |
+-----------------------------------------------------------------------------+
| 8 1 6 2 | 1 9 1 1 | 111 54 | 7849 | 0.474661 |
| 4 5 2 6 | 1 9 1 1 | 46 119 | 17274 | -0.474661 |
| 4 5 6 2 | 1 9 1 1 | 112 54 | 48866 | 0.494545 |
| 8 1 2 6 | 1 9 1 1 | 46 120 | 58436 | -0.494545 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.008138
Printed all double excitations greater than 0.199834
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= 0.793937
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.100270 2.728477
2 0.474738 12.918280
3 0.796087 21.662638
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= 0.796087
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.100198 2.726537
2 0.474539 12.912867
3 0.796006 21.660437
Converged root to diff. 0.000081 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -198.608339242153335
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.7265 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0255 %
Double Excitation Contribution : 99.9745 %
||T1||/||T2|| : 0.0160
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | -0.006759 |
| 3 2 | 1 1 | 25 | | -0.006759 |
| 6 7 | 1 1 | 86 | | 0.006924 |
| 6 7 | 5 1 | 90 | | 0.003442 |
| 7 6 | 1 1 | 71 | | 0.006924 |
| 7 6 | 5 1 | 75 | | 0.003442 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | 0.794573 |
| 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | -0.588262 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.003193
Printed all double excitations greater than 0.199975
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9129 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0572 %
Double Excitation Contribution : 99.9428 %
||T1||/||T2|| : 0.0239
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | -0.013064 |
| 3 2 | 1 1 | 25 | | -0.013064 |
| 6 7 | 1 1 | 86 | | -0.007766 |
| 7 6 | 1 1 | 71 | | -0.007766 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | -0.580991 |
| 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | -0.785380 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.004784
Printed all double excitations greater than 0.199943
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.6604 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1822 %
Double Excitation Contribution : 99.8178 %
||T1||/||T2|| : 0.0427
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.026717 |
| 3 2 | 1 1 | 25 | | -0.026717 |
| 6 7 | 1 1 | 86 | | 0.013046 |
| 7 6 | 1 1 | 71 | | -0.013046 |
+-----------------------------------------------------------------------------+
| 8 1 6 2 | 1 9 1 1 | 111 54 | 7849 | 0.475015 |
| 4 5 2 6 | 1 9 1 1 | 46 119 | 17274 | -0.475015 |
| 4 5 6 2 | 1 9 1 1 | 112 54 | 48866 | 0.494024 |
| 8 1 2 6 | 1 9 1 1 | 46 120 | 58436 | -0.494024 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.008537
Printed all double excitations greater than 0.199818
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= 0.474539
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.110050 2.994606
2 0.500568 13.621144
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= 0.500568
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.109308 2.974427
2 0.498700 13.570318
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= 0.498700
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.109362 2.975883
2 0.498835 13.573999
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= 0.498835
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.109358 2.975777
2 0.498825 13.573730
Converged root to diff. 0.000010 for root 2 in 5 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -198.905520251524308
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9758 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0272 %
Double Excitation Contribution : 99.9728 %
||T1||/||T2|| : 0.0165
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | -0.007088 |
| 3 2 | 1 1 | 25 | | -0.007088 |
| 6 7 | 1 1 | 86 | | 0.007190 |
| 6 7 | 5 1 | 90 | | 0.003442 |
| 7 6 | 1 1 | 71 | | 0.007190 |
| 7 6 | 5 1 | 75 | | 0.003442 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | 0.790866 |
| 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | -0.592901 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.003297
Printed all double excitations greater than 0.199973
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5737 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0727 %
Double Excitation Contribution : 99.9273 %
||T1||/||T2|| : 0.0270
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | -0.014910 |
| 3 2 | 1 1 | 25 | | -0.014910 |
| 6 7 | 1 1 | 86 | | -0.009037 |
| 7 6 | 1 1 | 71 | | -0.009037 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | -0.583536 |
| 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | -0.779970 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.005392
Printed all double excitations greater than 0.199927
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.109358
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.119610 3.254759
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.119610
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.119361 3.247982
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.119361
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.119367 3.248147
Converged root to diff. -0.000006 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -199.284978475358173
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2481 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0290 %
Double Excitation Contribution : 99.9710 %
||T1||/||T2|| : 0.0170
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | -0.007414 |
| 3 2 | 1 1 | 25 | | -0.007414 |
| 6 7 | 1 1 | 86 | | 0.007465 |
| 6 7 | 5 1 | 90 | | 0.003445 |
| 7 6 | 1 1 | 71 | | 0.007465 |
| 7 6 | 5 1 | 75 | | 0.003445 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | 0.787585 |
| 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | -0.596949 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.003405
Printed all double excitations greater than 0.199971
*******************************************************************************
--------------------------
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= 0.827910
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0940388478 2.5589272188
2 0.3837585624 10.4426016846
3 0.7808174186 21.2471227746
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -199.310306833065880
@@ 4 2 -199.020587118518563
@@ 4 3 -198.623528262320491
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.5589 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0968 %
Double Excitation Contribution (+/-): 0.0722 % / 99.8310 %
||T1||/||T2|| : 0.0311
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.012483 |
| 3 2 | 1 1 | 25 | | -0.012483 |
| 6 7 | 1 1 | 86 | | -0.013892 |
| 6 7 | 5 1 | 90 | | -0.007113 |
| 7 6 | 1 1 | 71 | | 0.013892 |
| 7 6 | 5 1 | 75 | | 0.007113 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | 0.827252 |
| 8 5 2 2 | 1 9 1 1 | 46 54 | (-) 48800 | -0.539833 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.006223
Printed all double excitations greater than 0.199903
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.4426 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1576 %
Double Excitation Contribution (+/-): 0.0875 % / 99.7549 %
||T1||/||T2|| : 0.0397
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.021863 |
| 3 2 | 1 1 | 25 | | -0.021863 |
| 6 7 | 1 1 | 86 | | 0.010840 |
| 7 6 | 1 1 | 71 | | -0.010840 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | -0.532976 |
| 8 5 2 2 | 1 9 1 1 | 46 54 | (-) 48800 | -0.819401 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.007940
Printed all double excitations greater than 0.199842
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.2471 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0304 %
Double Excitation Contribution (+/-): 32.1437 % / 67.8259 %
||T1||/||T2|| : 0.0175
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 7 1 | 46 | | 0.004648 |
| 3 2 | 7 1 | 31 | | 0.004648 |
| 6 7 | 1 1 | 86 | | -0.009256 |
| 6 7 | 7 1 | 92 | | 0.003566 |
| 7 6 | 1 1 | 71 | | -0.009255 |
| 7 6 | 7 1 | 77 | | 0.003566 |
+-----------------------------------------------------------------------------+
| 8 1 6 2 | 1 9 1 1 | 111 54 | (+) 7849 | 0.391037 |
| 8 1 6 2 | 1 9 1 1 | 111 54 | (-) 7849 | 0.383028 |
| 4 5 2 6 | 1 9 1 1 | 46 119 | (+) 17274 | 0.391037 |
| 4 5 2 6 | 1 9 1 1 | 46 119 | (-) 17274 | -0.383017 |
| 4 5 6 2 | 1 9 1 1 | 112 54 | (-) 48866 | 0.402155 |
| 8 1 2 6 | 1 9 1 1 | 46 120 | (-) 58436 | -0.402167 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9607
Printed all single excitations greater than 0.003490
Printed all double excitations greater than 0.199970
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.780817
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.095702 2.604197
2 0.388317 10.566651
3 0.782627 21.296352
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= 0.782627
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.095640 2.602487
2 0.388146 10.561979
3 0.782558 21.294488
Converged root to diff. 0.000069 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -198.621787612339233
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.6025 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0980 %
Double Excitation Contribution (+/-): 0.0720 % / 99.8300 %
||T1||/||T2|| : 0.0313
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.012601 |
| 3 2 | 1 1 | 25 | | -0.012601 |
| 6 7 | 1 1 | 86 | | -0.014003 |
| 6 7 | 5 1 | 90 | | -0.007109 |
| 7 6 | 1 1 | 71 | | 0.014003 |
| 7 6 | 5 1 | 75 | | 0.007109 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | 0.825963 |
| 8 5 2 2 | 1 9 1 1 | 46 54 | (-) 48800 | -0.541725 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.006262
Printed all double excitations greater than 0.199902
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5620 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1644 %
Double Excitation Contribution (+/-): 0.0876 % / 99.7481 %
||T1||/||T2|| : 0.0406
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.022376 |
| 3 2 | 1 1 | 25 | | -0.022376 |
| 6 7 | 1 1 | 86 | | 0.011223 |
| 7 6 | 1 1 | 71 | | -0.011223 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | -0.534492 |
| 8 5 2 2 | 1 9 1 1 | 46 54 | (-) 48800 | -0.817800 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.008109
Printed all double excitations greater than 0.199836
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.2945 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0321 %
Double Excitation Contribution (+/-): 32.0623 % / 67.9057 %
||T1||/||T2|| : 0.0179
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 7 1 | 46 | | 0.004652 |
| 3 2 | 7 1 | 31 | | 0.004652 |
| 6 7 | 1 1 | 86 | | -0.009581 |
| 7 6 | 1 1 | 71 | | -0.009581 |
+-----------------------------------------------------------------------------+
| 8 1 6 2 | 1 9 1 1 | 111 54 | (+) 7849 | 0.390493 |
| 8 1 6 2 | 1 9 1 1 | 111 54 | (-) 7849 | 0.383427 |
| 4 5 2 6 | 1 9 1 1 | 46 119 | (+) 17274 | 0.390494 |
| 4 5 2 6 | 1 9 1 1 | 46 119 | (-) 17274 | -0.383414 |
| 4 5 6 2 | 1 9 1 1 | 112 54 | (-) 48866 | 0.402251 |
| 8 1 2 6 | 1 9 1 1 | 46 120 | (-) 58436 | -0.402265 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.003582
Printed all double excitations greater than 0.199968
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= 0.388146
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.108016 2.939269
2 0.420057 11.430326
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= 0.420057
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.107105 2.914478
2 0.417823 11.369529
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= 0.417823
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.107169 2.916222
2 0.417980 11.373826
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= 0.417980
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.107165 2.916099
2 0.417969 11.373520
Converged root to diff. 0.000011 for root 2 in 5 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -198.986376485764964
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9161 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1061 %
Double Excitation Contribution (+/-): 0.0704 % / 99.8235 %
||T1||/||T2|| : 0.0326
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.013355 |
| 3 2 | 1 1 | 25 | | -0.013355 |
| 6 7 | 1 1 | 86 | | -0.014686 |
| 6 7 | 5 1 | 90 | | -0.007082 |
| 7 6 | 1 1 | 71 | | 0.014686 |
| 7 6 | 5 1 | 75 | | 0.007082 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | 0.817999 |
| 8 5 2 2 | 1 9 1 1 | 46 54 | (-) 48800 | -0.553197 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.006515
Printed all double excitations greater than 0.199894
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.3735 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2148 %
Double Excitation Contribution (+/-): 0.0879 % / 99.6973 %
||T1||/||T2|| : 0.0464
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.025886 |
| 3 2 | 1 1 | 25 | | -0.025886 |
| 6 7 | 1 1 | 86 | | 0.013795 |
| 7 6 | 1 1 | 71 | | -0.013795 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | -0.543366 |
| 8 5 2 2 | 1 9 1 1 | 46 54 | (-) 48800 | -0.807659 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.009269
Printed all double excitations greater than 0.199785
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.107165
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.115493 3.142728
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.115493
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.115284 3.137040
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.115284
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.115289 3.137182
Converged root to diff. -0.000005 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -199.289056344058736
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1372 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1115 %
Double Excitation Contribution (+/-): 0.0695 % / 99.8190 %
||T1||/||T2|| : 0.0334
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.013839 |
| 3 2 | 1 1 | 25 | | -0.013839 |
| 6 7 | 1 1 | 86 | | -0.015117 |
| 6 7 | 5 1 | 90 | | -0.007073 |
| 7 6 | 1 1 | 71 | | 0.015117 |
| 7 6 | 5 1 | 75 | | 0.007073 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | 0.813457 |
| 8 5 2 2 | 1 9 1 1 | 46 54 | (-) 48800 | -0.559567 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.006678
Printed all double excitations greater than 0.199888
*******************************************************************************
--------------------------
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= 0.774518
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4040476345 10.9946954212
2 0.4675623656 12.7230191727
3 0.5528312388 15.0433032436
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -199.000298046403714
@@ 5 2 -198.936783315281872
@@ 5 3 -198.851514442041889
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.9947 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.8023 %
Double Excitation Contribution : 15.1977 %
||T1||/||T2|| : 2.3622
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 57 | | 0.883744 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 28 3 3 3 | 84 57 | 11172 | 0.080557 |
| 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | 0.232471 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | 0.232471 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9463
Printed all single excitations greater than 0.184176
Printed all double excitations greater than 0.077969
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7230 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0579 %
Double Excitation Contribution : 99.9421 %
||T1||/||T2|| : 0.0241
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 | | -0.012666 |
| 3 7 | 1 1 | 184 | | 0.012666 |
| 6 2 | 1 1 | 85 | | -0.008521 |
| 7 3 | 1 1 | 100 | | 0.008521 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | -0.690361 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | 0.690361 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.004811
Printed all double excitations greater than 0.199942
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.0433 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.4519 %
Double Excitation Contribution : 88.5481 %
||T1||/||T2|| : 0.3596
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 29 | | 0.106354 |
| 5 1 | 1 3 | 57 | | 0.310251 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | -0.635608 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | -0.635608 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9569
Printed all single excitations greater than 0.067681
Printed all double excitations greater than 0.188200
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= 0.552831
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.411384 11.194316
2 0.486160 13.229093
3 0.568222 15.462100
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= 0.568222
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.410931 11.181995
2 0.484976 13.196860
3 0.567238 15.435342
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= 0.567238
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.410957 11.182710
2 0.485053 13.198951
3 0.567302 15.437065
Converged root to diff. -0.000063 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -198.837043954294671
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1827 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.7706 %
Double Excitation Contribution : 14.2294 %
||T1||/||T2|| : 2.4551
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 57 | | 0.885728 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 28 3 3 3 | 84 57 | 11172 | 0.083491 |
| 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | 0.220137 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | 0.220137 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9426
Printed all single excitations greater than 0.185225
Printed all double excitations greater than 0.075444
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.1990 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0694 %
Double Excitation Contribution : 99.9306 %
||T1||/||T2|| : 0.0264
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 | | -0.014178 |
| 3 7 | 1 1 | 184 | | 0.014178 |
| 6 2 | 1 1 | 85 | | -0.009308 |
| 7 3 | 1 1 | 100 | | 0.009308 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | -0.688932 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | 0.688932 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.005269
Printed all double excitations greater than 0.199931
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4371 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.2027 %
Double Excitation Contribution : 89.7973 %
||T1||/||T2|| : 0.3371
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 29 | | 0.110041 |
| 5 1 | 1 3 | 57 | | 0.288452 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | -0.639184 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | -0.639184 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9552
Printed all single excitations greater than 0.063883
Printed all double excitations greater than 0.189523
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= 0.485053
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.413302 11.246509
2 0.491215 13.366638
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= 0.491215
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.413131 11.241878
2 0.490766 13.354428
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= 0.490766
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.413142 11.242179
2 0.490799 13.355328
Converged root to diff. -0.000033 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -198.913546406776163
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2422 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.0632 %
Double Excitation Contribution : 13.9368 %
||T1||/||T2|| : 2.4850
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 57 | | 0.886241 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 28 3 3 3 | 84 57 | 11172 | 0.084404 |
| 3 1 7 1 | 15 2 1 3 | 198 56 | 11088 | 0.075202 |
| 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | 0.216249 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | 0.216249 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9443
Printed all single excitations greater than 0.185540
Printed all double excitations greater than 0.074664
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.3553 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0736 %
Double Excitation Contribution : 99.9264 %
||T1||/||T2|| : 0.0271
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 | | -0.014690 |
| 3 7 | 1 1 | 184 | | 0.014690 |
| 6 2 | 1 1 | 85 | | -0.009578 |
| 7 3 | 1 1 | 100 | | 0.009578 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | -0.688453 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | 0.688453 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.005426
Printed all double excitations greater than 0.199926
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.413142
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.415199 11.298130
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.415199
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.415146 11.296694
Converged root to diff. 0.000053 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -198.989199801494919
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2967 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.3297 %
Double Excitation Contribution : 13.6703 %
||T1||/||T2|| : 2.5130
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 57 | | 0.886671 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 28 3 3 3 | 84 57 | 11172 | 0.085220 |
| 3 1 7 1 | 15 2 1 3 | 198 56 | 11088 | 0.076054 |
| 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | 0.212643 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | 0.212643 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9432
Printed all single excitations greater than 0.185828
Printed all double excitations greater than 0.073947
*******************************************************************************
--------------------------
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= 0.262276
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0644445015 1.7536240911
2 0.1232549668 3.3539382563
3 0.1243542741 3.3838519300
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -199.339901179369036
@@ 5 2 -199.281090714130073
@@ 5 3 -199.279991406817345
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.7536 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4444 %
Double Excitation Contribution (+/-): 0.1111 % / 0.4445 %
||T1||/||T2|| : 13.3780
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 57 | | 0.987629 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 5545 | 0.003096 |
| 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 5571 | 0.008643 |
| 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 5572 | -0.007782 |
| 5 1 1 1 | 2 2 2 2 | 30 29 | (-) 5574 | 0.010494 |
| 5 1 1 1 | 3 2 2 2 | 31 29 | (-) 5575 | 0.008469 |
| 5 1 1 1 | 4 2 2 2 | 32 29 | (-) 5576 | 0.004864 |
| 5 1 1 1 | 8 2 2 2 | 36 29 | (-) 5580 | -0.005652 |
| 5 1 1 1 | 10 2 2 2 | 38 29 | (-) 5582 | 0.005853 |
| 5 1 1 1 | 27 2 2 2 | 55 29 | (-) 5599 | -0.007930 |
| 5 1 1 1 | 4 2 3 2 | 60 29 | (-) 5604 | 0.003681 |
| 5 1 1 1 | 14 2 3 2 | 70 29 | (-) 5614 | -0.007930 |
| 5 1 1 1 | 19 2 3 2 | 75 29 | (-) 5619 | 0.003681 |
| 5 1 1 1 | 1 3 2 2 | 29 30 | (-) 5771 | -0.003011 |
| 5 1 1 1 | 2 3 1 3 | 2 57 | (-) 11090 | 0.009771 |
| 5 1 1 1 | 4 3 1 3 | 4 57 | (-) 11092 | -0.004702 |
| 5 1 1 1 | 28 3 3 3 | 84 57 | (-) 11172 | 0.006442 |
| 5 1 1 1 | 1 4 1 3 | 1 58 | (-) 11287 | -0.003168 |
| 5 1 1 1 | 25 4 1 3 | 25 58 | (-) 11311 | 0.004515 |
| 5 1 1 1 | 12 4 2 3 | 40 58 | (-) 11326 | 0.004515 |
| 5 1 1 1 | 27 4 3 3 | 83 58 | (-) 11369 | -0.006716 |
| 5 1 1 1 | 28 4 3 3 | 84 58 | (-) 11370 | 0.003632 |
| 5 1 1 1 | 26 5 3 3 | 82 59 | (-) 11566 | -0.010231 |
| 5 1 1 1 | 23 8 3 3 | 79 62 | (-) 12157 | 0.011749 |
| 5 1 1 1 | 22 9 3 3 | 78 63 | (-) 12354 | 0.005294 |
| 5 1 1 1 | 20 11 3 3 | 76 65 | (-) 12748 | 0.004765 |
| 5 1 1 1 | 17 14 3 3 | 73 68 | (-) 13339 | 0.005171 |
| 5 1 1 1 | 16 15 3 3 | 72 69 | (-) 13536 | 0.003636 |
| 6 1 2 1 | 1 3 1 3 | 85 57 | (+) 11173 | 0.003177 |
| 7 1 3 1 | 13 2 1 2 | 112 29 | (-) 5656 | -0.003582 |
| 7 1 3 1 | 14 2 1 2 | 113 29 | (-) 5657 | 0.003253 |
| 7 1 3 1 | 12 3 1 2 | 111 30 | (-) 5853 | -0.002994 |
| 7 1 3 1 | 13 3 1 3 | 112 57 | (-) 11200 | -0.003167 |
| 7 1 3 1 | 12 4 1 3 | 111 58 | (+) 11397 | -0.003492 |
| 7 1 3 1 | 12 4 1 3 | 111 58 | (-) 11397 | 0.004411 |
| 1 1 5 1 | 27 2 1 2 | 141 29 | (+) 5685 | 0.003920 |
| 1 1 5 1 | 27 2 1 2 | 141 29 | (-) 5685 | -0.006905 |
| 1 1 5 1 | 5 2 2 2 | 146 29 | (-) 5690 | -0.003083 |
| 1 1 5 1 | 15 2 2 2 | 156 29 | (+) 5700 | 0.003920 |
| 1 1 5 1 | 15 2 2 2 | 156 29 | (-) 5700 | -0.006905 |
| 1 1 5 1 | 20 2 2 2 | 161 29 | (-) 5705 | -0.003083 |
| 1 1 5 1 | 13 3 1 3 | 127 57 | (-) 11215 | -0.003167 |
| 1 1 5 1 | 12 4 1 3 | 126 58 | (+) 11412 | -0.003492 |
| 1 1 5 1 | 12 4 1 3 | 126 58 | (-) 11412 | 0.004411 |
| 2 1 6 1 | 5 2 1 3 | 173 56 | (+) 11063 | 0.004010 |
| 3 1 7 1 | 15 2 1 3 | 198 56 | (-) 11088 | 0.010384 |
| 5 2 1 2 | 27 5 2 1 | 55 86 | (-) 16885 | 0.005361 |
| 1 2 5 2 | 27 5 2 1 | 168 86 | (-) 16998 | -0.002997 |
| 2 2 6 2 | 2 3 1 1 | 170 84 | (+) 16604 | -0.003468 |
| 2 2 6 2 | 2 3 1 1 | 170 84 | (-) 16604 | -0.004437 |
| 2 2 6 2 | 4 3 1 1 | 172 84 | (-) 16606 | -0.003036 |
| 2 2 6 2 | 6 3 1 1 | 174 84 | (+) 16608 | 0.003136 |
| 2 2 6 2 | 6 3 1 1 | 174 84 | (-) 16608 | 0.003904 |
| 2 2 6 2 | 4 5 1 1 | 172 86 | (-) 17002 | 0.003345 |
| 5 3 1 3 | 12 5 2 1 | 40 101 | (-) 19840 | 0.005361 |
| 1 3 5 3 | 14 3 2 1 | 155 99 | (+) 19559 | -0.003468 |
| 1 3 5 3 | 14 3 2 1 | 155 99 | (-) 19559 | -0.004437 |
| 1 3 5 3 | 16 3 2 1 | 157 99 | (-) 19561 | -0.003036 |
| 1 3 5 3 | 18 3 2 1 | 159 99 | (+) 19563 | 0.003136 |
| 1 3 5 3 | 18 3 2 1 | 159 99 | (-) 19563 | 0.003904 |
| 1 3 5 3 | 12 5 2 1 | 153 101 | (-) 19953 | -0.002997 |
| 1 3 5 3 | 16 5 2 1 | 157 101 | (-) 19957 | 0.003345 |
| 7 5 3 5 | 14 2 1 2 | 113 141 | (-) 27833 | -0.003598 |
| 1 5 5 5 | 3 2 1 2 | 117 141 | (-) 27837 | 0.003332 |
| 5 6 1 6 | 28 3 3 1 | 84 170 | (-) 33546 | -0.003553 |
| 6 6 2 6 | 2 1 1 1 | 86 168 | (+) 33152 | -0.004379 |
| 6 6 2 6 | 2 1 1 1 | 86 168 | (-) 33152 | -0.005727 |
| 6 6 2 6 | 4 1 1 1 | 88 168 | (+) 33154 | -0.003949 |
| 6 6 2 6 | 4 1 1 1 | 88 168 | (-) 33154 | -0.004959 |
| 6 6 2 6 | 6 1 1 1 | 90 168 | (+) 33156 | 0.003780 |
| 6 6 2 6 | 6 1 1 1 | 90 168 | (-) 33156 | 0.004829 |
| 6 6 2 6 | 3 2 1 1 | 87 169 | (+) 33351 | 0.003466 |
| 6 6 2 6 | 4 3 1 1 | 88 170 | (+) 33550 | 0.003141 |
| 6 6 2 6 | 4 3 1 1 | 88 170 | (-) 33550 | 0.003913 |
| 1 6 5 6 | 23 7 2 1 | 164 174 | (-) 34418 | -0.003909 |
| 2 6 6 6 | 2 1 1 1 | 170 168 | (-) 33236 | -0.003718 |
| 2 6 6 6 | 1 2 1 1 | 169 169 | (-) 33433 | 0.006959 |
| 5 7 1 7 | 15 1 3 1 | 71 183 | (+) 36107 | -0.004379 |
| 5 7 1 7 | 15 1 3 1 | 71 183 | (-) 36107 | -0.005727 |
| 5 7 1 7 | 17 1 3 1 | 73 183 | (+) 36109 | -0.003949 |
| 5 7 1 7 | 17 1 3 1 | 73 183 | (-) 36109 | -0.004959 |
| 5 7 1 7 | 19 1 3 1 | 75 183 | (+) 36111 | 0.003780 |
| 5 7 1 7 | 19 1 3 1 | 75 183 | (-) 36111 | 0.004829 |
| 5 7 1 7 | 16 2 3 1 | 72 184 | (+) 36306 | 0.003466 |
| 5 7 1 7 | 13 3 3 1 | 69 185 | (-) 36501 | -0.003553 |
| 5 7 1 7 | 17 3 3 1 | 73 185 | (+) 36505 | 0.003141 |
| 5 7 1 7 | 17 3 3 1 | 73 185 | (-) 36505 | 0.003913 |
| 1 7 5 7 | 14 1 2 1 | 155 183 | (-) 36191 | -0.003718 |
| 1 7 5 7 | 13 2 2 1 | 154 184 | (-) 36388 | 0.006959 |
| 1 7 5 7 | 8 7 2 1 | 149 189 | (-) 37373 | -0.003909 |
| 2 2 5 1 | 15 1 2 3 | 111 31 | (-) 43497 | -0.007659 |
| 2 2 5 1 | 15 3 2 3 | 111 33 | (-) 43789 | -0.003366 |
| 6 1 1 2 | 2 1 2 1 | 17 46 | (+) 45593 | -0.004654 |
| 6 1 1 2 | 2 1 2 1 | 17 46 | (-) 45593 | -0.003574 |
| 6 1 1 2 | 1 1 3 1 | 31 46 | (-) 45607 | 0.009147 |
| 6 1 1 2 | 4 1 3 1 | 34 46 | (-) 45610 | -0.003973 |
| 6 1 1 2 | 1 2 3 1 | 31 47 | (+) 45753 | 0.003437 |
| 2 1 5 2 | 1 1 2 1 | 97 46 | (-) 45673 | -0.003180 |
| 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | -0.013891 |
| 1 1 6 2 | 1 1 1 1 | 112 46 | (-) 45688 | 0.003804 |
| 2 6 5 5 | 15 3 2 2 | 111 98 | (+) 53279 | -0.003937 |
| 4 3 6 1 | 8 1 1 3 | 119 31 | (-) 64821 | -0.007659 |
| 4 3 6 1 | 8 3 1 3 | 119 33 | (-) 65113 | -0.003366 |
| 7 1 1 3 | 2 1 2 1 | 17 54 | (+) 68077 | -0.004654 |
| 7 1 1 3 | 2 1 2 1 | 17 54 | (-) 68077 | -0.003574 |
| 7 1 1 3 | 1 1 3 1 | 31 54 | (-) 68091 | 0.009147 |
| 7 1 1 3 | 4 1 3 1 | 34 54 | (-) 68094 | -0.003973 |
| 7 1 1 3 | 1 2 3 1 | 31 55 | (+) 68237 | 0.003437 |
| 3 1 5 3 | 1 1 2 1 | 97 54 | (-) 68157 | -0.003180 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.013891 |
| 1 1 7 3 | 1 1 1 1 | 120 54 | (-) 68180 | 0.003804 |
| 4 7 6 5 | 8 3 1 2 | 119 98 | (+) 74603 | -0.003937 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.199444
Printed all double excitations greater than 0.002982
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.3539 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1217 %
Double Excitation Contribution (+/-): 0.0679 % / 99.8104 %
||T1||/||T2|| : 0.0349
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 | | -0.017871 |
| 3 7 | 1 1 | 184 | | 0.017871 |
| 6 2 | 1 1 | 85 | | 0.012361 |
| 7 3 | 1 1 | 100 | | -0.012361 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | -0.698524 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | 0.698524 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.006977
Printed all double excitations greater than 0.199878
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 3.3839 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6965 %
Double Excitation Contribution (+/-): 0.0676 % / 99.2359 %
||T1||/||T2|| : 0.0837
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 | | -0.017136 |
| 3 7 | 1 1 | 184 | | -0.017136 |
| 5 1 | 1 3 | 57 | | -0.075090 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | -0.696484 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.696484 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.016691
Printed all double excitations greater than 0.199302
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= 0.124354
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.064601 1.757894
2 0.126612 3.445291
3 0.127700 3.474898
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= 0.127700
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.064599 1.757821
2 0.126533 3.443139
3 0.127621 3.472753
Converged root to diff. 0.000079 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -199.276724366176751
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.7578 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4494 %
Double Excitation Contribution (+/-): 0.1109 % / 0.4397 %
||T1||/||T2|| : 13.4398
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 57 | | 0.987642 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 5545 | 0.003094 |
| 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 5571 | 0.008620 |
| 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 5572 | -0.007760 |
| 5 1 1 1 | 2 2 2 2 | 30 29 | (-) 5574 | 0.010474 |
| 5 1 1 1 | 3 2 2 2 | 31 29 | (-) 5575 | 0.008459 |
| 5 1 1 1 | 4 2 2 2 | 32 29 | (-) 5576 | 0.004857 |
| 5 1 1 1 | 8 2 2 2 | 36 29 | (-) 5580 | -0.005648 |
| 5 1 1 1 | 10 2 2 2 | 38 29 | (-) 5582 | 0.005851 |
| 5 1 1 1 | 27 2 2 2 | 55 29 | (-) 5599 | -0.007927 |
| 5 1 1 1 | 4 2 3 2 | 60 29 | (-) 5604 | 0.003687 |
| 5 1 1 1 | 14 2 3 2 | 70 29 | (-) 5614 | -0.007927 |
| 5 1 1 1 | 19 2 3 2 | 75 29 | (-) 5619 | 0.003687 |
| 5 1 1 1 | 1 3 2 2 | 29 30 | (-) 5771 | -0.003010 |
| 5 1 1 1 | 2 3 1 3 | 2 57 | (-) 11090 | 0.009759 |
| 5 1 1 1 | 4 3 1 3 | 4 57 | (-) 11092 | -0.004693 |
| 5 1 1 1 | 28 3 3 3 | 84 57 | (-) 11172 | 0.006427 |
| 5 1 1 1 | 1 4 1 3 | 1 58 | (-) 11287 | -0.003169 |
| 5 1 1 1 | 25 4 1 3 | 25 58 | (-) 11311 | 0.004500 |
| 5 1 1 1 | 12 4 2 3 | 40 58 | (-) 11326 | 0.004500 |
| 5 1 1 1 | 27 4 3 3 | 83 58 | (-) 11369 | -0.006707 |
| 5 1 1 1 | 28 4 3 3 | 84 58 | (-) 11370 | 0.003626 |
| 5 1 1 1 | 26 5 3 3 | 82 59 | (-) 11566 | -0.010205 |
| 5 1 1 1 | 23 8 3 3 | 79 62 | (-) 12157 | 0.011735 |
| 5 1 1 1 | 22 9 3 3 | 78 63 | (-) 12354 | 0.005288 |
| 5 1 1 1 | 20 11 3 3 | 76 65 | (-) 12748 | 0.004762 |
| 5 1 1 1 | 17 14 3 3 | 73 68 | (-) 13339 | 0.005168 |
| 5 1 1 1 | 16 15 3 3 | 72 69 | (-) 13536 | 0.003634 |
| 6 1 2 1 | 1 3 1 3 | 85 57 | (+) 11173 | 0.003168 |
| 7 1 3 1 | 13 2 1 2 | 112 29 | (-) 5656 | -0.003575 |
| 7 1 3 1 | 14 2 1 2 | 113 29 | (-) 5657 | 0.003248 |
| 7 1 3 1 | 12 3 1 2 | 111 30 | (-) 5853 | -0.002991 |
| 7 1 3 1 | 13 3 1 3 | 112 57 | (-) 11200 | -0.003145 |
| 7 1 3 1 | 12 4 1 3 | 111 58 | (+) 11397 | -0.003481 |
| 7 1 3 1 | 12 4 1 3 | 111 58 | (-) 11397 | 0.004398 |
| 1 1 5 1 | 27 2 1 2 | 141 29 | (+) 5685 | 0.003922 |
| 1 1 5 1 | 27 2 1 2 | 141 29 | (-) 5685 | -0.006892 |
| 1 1 5 1 | 5 2 2 2 | 146 29 | (-) 5690 | -0.003079 |
| 1 1 5 1 | 15 2 2 2 | 156 29 | (+) 5700 | 0.003922 |
| 1 1 5 1 | 15 2 2 2 | 156 29 | (-) 5700 | -0.006892 |
| 1 1 5 1 | 20 2 2 2 | 161 29 | (-) 5705 | -0.003079 |
| 1 1 5 1 | 13 3 1 3 | 127 57 | (-) 11215 | -0.003145 |
| 1 1 5 1 | 12 4 1 3 | 126 58 | (+) 11412 | -0.003481 |
| 1 1 5 1 | 12 4 1 3 | 126 58 | (-) 11412 | 0.004398 |
| 2 1 6 1 | 5 2 1 3 | 173 56 | (+) 11063 | 0.004016 |
| 3 1 7 1 | 15 2 1 3 | 198 56 | (-) 11088 | 0.010363 |
| 5 2 1 2 | 27 5 2 1 | 55 86 | (-) 16885 | 0.005368 |
| 1 2 5 2 | 27 5 2 1 | 168 86 | (-) 16998 | -0.002999 |
| 2 2 6 2 | 2 3 1 1 | 170 84 | (+) 16604 | -0.003456 |
| 2 2 6 2 | 2 3 1 1 | 170 84 | (-) 16604 | -0.004438 |
| 2 2 6 2 | 4 3 1 1 | 172 84 | (-) 16606 | -0.003043 |
| 2 2 6 2 | 6 3 1 1 | 174 84 | (+) 16608 | 0.003132 |
| 2 2 6 2 | 6 3 1 1 | 174 84 | (-) 16608 | 0.003910 |
| 2 2 6 2 | 4 5 1 1 | 172 86 | (-) 17002 | 0.003346 |
| 5 3 1 3 | 12 5 2 1 | 40 101 | (-) 19840 | 0.005368 |
| 1 3 5 3 | 14 3 2 1 | 155 99 | (+) 19559 | -0.003456 |
| 1 3 5 3 | 14 3 2 1 | 155 99 | (-) 19559 | -0.004438 |
| 1 3 5 3 | 16 3 2 1 | 157 99 | (-) 19561 | -0.003043 |
| 1 3 5 3 | 18 3 2 1 | 159 99 | (+) 19563 | 0.003132 |
| 1 3 5 3 | 18 3 2 1 | 159 99 | (-) 19563 | 0.003910 |
| 1 3 5 3 | 12 5 2 1 | 153 101 | (-) 19953 | -0.002999 |
| 1 3 5 3 | 16 5 2 1 | 157 101 | (-) 19957 | 0.003346 |
| 7 5 3 5 | 14 2 1 2 | 113 141 | (-) 27833 | -0.003600 |
| 1 5 5 5 | 3 2 1 2 | 117 141 | (-) 27837 | 0.003337 |
| 5 6 1 6 | 28 3 3 1 | 84 170 | (-) 33546 | -0.003553 |
| 6 6 2 6 | 2 1 1 1 | 86 168 | (+) 33152 | -0.004359 |
| 6 6 2 6 | 2 1 1 1 | 86 168 | (-) 33152 | -0.005725 |
| 6 6 2 6 | 4 1 1 1 | 88 168 | (+) 33154 | -0.003938 |
| 6 6 2 6 | 4 1 1 1 | 88 168 | (-) 33154 | -0.004966 |
| 6 6 2 6 | 6 1 1 1 | 90 168 | (+) 33156 | 0.003773 |
| 6 6 2 6 | 6 1 1 1 | 90 168 | (-) 33156 | 0.004836 |
| 6 6 2 6 | 3 2 1 1 | 87 169 | (+) 33351 | 0.003462 |
| 6 6 2 6 | 4 3 1 1 | 88 170 | (+) 33550 | 0.003140 |
| 6 6 2 6 | 4 3 1 1 | 88 170 | (-) 33550 | 0.003913 |
| 1 6 5 6 | 23 7 2 1 | 164 174 | (-) 34418 | -0.003903 |
| 2 6 6 6 | 2 1 1 1 | 170 168 | (-) 33236 | -0.003715 |
| 2 6 6 6 | 1 2 1 1 | 169 169 | (-) 33433 | 0.006942 |
| 5 7 1 7 | 15 1 3 1 | 71 183 | (+) 36107 | -0.004359 |
| 5 7 1 7 | 15 1 3 1 | 71 183 | (-) 36107 | -0.005725 |
| 5 7 1 7 | 17 1 3 1 | 73 183 | (+) 36109 | -0.003938 |
| 5 7 1 7 | 17 1 3 1 | 73 183 | (-) 36109 | -0.004966 |
| 5 7 1 7 | 19 1 3 1 | 75 183 | (+) 36111 | 0.003773 |
| 5 7 1 7 | 19 1 3 1 | 75 183 | (-) 36111 | 0.004836 |
| 5 7 1 7 | 16 2 3 1 | 72 184 | (+) 36306 | 0.003462 |
| 5 7 1 7 | 13 3 3 1 | 69 185 | (-) 36501 | -0.003553 |
| 5 7 1 7 | 17 3 3 1 | 73 185 | (+) 36505 | 0.003140 |
| 5 7 1 7 | 17 3 3 1 | 73 185 | (-) 36505 | 0.003913 |
| 1 7 5 7 | 14 1 2 1 | 155 183 | (-) 36191 | -0.003715 |
| 1 7 5 7 | 13 2 2 1 | 154 184 | (-) 36388 | 0.006942 |
| 1 7 5 7 | 8 7 2 1 | 149 189 | (-) 37373 | -0.003903 |
| 2 2 5 1 | 15 1 2 3 | 111 31 | (-) 43497 | -0.007640 |
| 2 2 5 1 | 15 3 2 3 | 111 33 | (-) 43789 | -0.003365 |
| 6 1 1 2 | 2 1 2 1 | 17 46 | (+) 45593 | -0.004642 |
| 6 1 1 2 | 2 1 2 1 | 17 46 | (-) 45593 | -0.003567 |
| 6 1 1 2 | 1 1 3 1 | 31 46 | (-) 45607 | 0.009125 |
| 6 1 1 2 | 4 1 3 1 | 34 46 | (-) 45610 | -0.003971 |
| 6 1 1 2 | 1 2 3 1 | 31 47 | (+) 45753 | 0.003427 |
| 2 1 5 2 | 1 1 2 1 | 97 46 | (-) 45673 | -0.003173 |
| 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | -0.013167 |
| 1 1 6 2 | 1 1 1 1 | 112 46 | (-) 45688 | 0.003724 |
| 2 6 5 5 | 15 3 2 2 | 111 98 | (+) 53279 | -0.003933 |
| 4 3 6 1 | 8 1 1 3 | 119 31 | (-) 64821 | -0.007640 |
| 4 3 6 1 | 8 3 1 3 | 119 33 | (-) 65113 | -0.003365 |
| 7 1 1 3 | 2 1 2 1 | 17 54 | (+) 68077 | -0.004642 |
| 7 1 1 3 | 2 1 2 1 | 17 54 | (-) 68077 | -0.003567 |
| 7 1 1 3 | 1 1 3 1 | 31 54 | (-) 68091 | 0.009125 |
| 7 1 1 3 | 4 1 3 1 | 34 54 | (-) 68094 | -0.003971 |
| 7 1 1 3 | 1 2 3 1 | 31 55 | (+) 68237 | 0.003427 |
| 3 1 5 3 | 1 1 2 1 | 97 54 | (-) 68157 | -0.003173 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.013167 |
| 1 1 7 3 | 1 1 1 1 | 120 54 | (-) 68180 | 0.003724 |
| 4 7 6 5 | 8 3 1 2 | 119 98 | (+) 74603 | -0.003933 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.199449
Printed all double excitations greater than 0.002968
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.4431 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1245 %
Double Excitation Contribution (+/-): 0.0675 % / 99.8080 %
||T1||/||T2|| : 0.0353
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 | | -0.018149 |
| 3 7 | 1 1 | 184 | | 0.018149 |
| 6 2 | 1 1 | 85 | | 0.012508 |
| 7 3 | 1 1 | 100 | | -0.012508 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | -0.698481 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | 0.698481 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.007057
Printed all double excitations greater than 0.199875
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 3.4728 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6469 %
Double Excitation Contribution (+/-): 0.0672 % / 99.2859 %
||T1||/||T2|| : 0.0807
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | -0.017448 |
| 3 7 | 1 1 | 184 | | -0.017448 |
| 5 1 | 1 3 | 57 | | -0.071566 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | -0.696627 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.696627 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.016086
Printed all double excitations greater than 0.199352
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= 0.126533
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.064600 1.757846
2 0.126561 3.443890
Converged root to diff. -0.000028 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -199.277785052909678
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.7578 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4494 %
Double Excitation Contribution (+/-): 0.1109 % / 0.4397 %
||T1||/||T2|| : 13.4398
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 57 | | 0.987642 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 5545 | 0.003094 |
| 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 5571 | 0.008620 |
| 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 5572 | -0.007760 |
| 5 1 1 1 | 2 2 2 2 | 30 29 | (-) 5574 | 0.010474 |
| 5 1 1 1 | 3 2 2 2 | 31 29 | (-) 5575 | 0.008459 |
| 5 1 1 1 | 4 2 2 2 | 32 29 | (-) 5576 | 0.004857 |
| 5 1 1 1 | 8 2 2 2 | 36 29 | (-) 5580 | -0.005648 |
| 5 1 1 1 | 10 2 2 2 | 38 29 | (-) 5582 | 0.005851 |
| 5 1 1 1 | 27 2 2 2 | 55 29 | (-) 5599 | -0.007927 |
| 5 1 1 1 | 4 2 3 2 | 60 29 | (-) 5604 | 0.003687 |
| 5 1 1 1 | 14 2 3 2 | 70 29 | (-) 5614 | -0.007927 |
| 5 1 1 1 | 19 2 3 2 | 75 29 | (-) 5619 | 0.003687 |
| 5 1 1 1 | 1 3 2 2 | 29 30 | (-) 5771 | -0.003010 |
| 5 1 1 1 | 2 3 1 3 | 2 57 | (-) 11090 | 0.009759 |
| 5 1 1 1 | 4 3 1 3 | 4 57 | (-) 11092 | -0.004693 |
| 5 1 1 1 | 28 3 3 3 | 84 57 | (-) 11172 | 0.006427 |
| 5 1 1 1 | 1 4 1 3 | 1 58 | (-) 11287 | -0.003169 |
| 5 1 1 1 | 25 4 1 3 | 25 58 | (-) 11311 | 0.004500 |
| 5 1 1 1 | 12 4 2 3 | 40 58 | (-) 11326 | 0.004500 |
| 5 1 1 1 | 27 4 3 3 | 83 58 | (-) 11369 | -0.006707 |
| 5 1 1 1 | 28 4 3 3 | 84 58 | (-) 11370 | 0.003626 |
| 5 1 1 1 | 26 5 3 3 | 82 59 | (-) 11566 | -0.010205 |
| 5 1 1 1 | 23 8 3 3 | 79 62 | (-) 12157 | 0.011735 |
| 5 1 1 1 | 22 9 3 3 | 78 63 | (-) 12354 | 0.005288 |
| 5 1 1 1 | 20 11 3 3 | 76 65 | (-) 12748 | 0.004762 |
| 5 1 1 1 | 17 14 3 3 | 73 68 | (-) 13339 | 0.005168 |
| 5 1 1 1 | 16 15 3 3 | 72 69 | (-) 13536 | 0.003634 |
| 6 1 2 1 | 1 3 1 3 | 85 57 | (+) 11173 | 0.003168 |
| 7 1 3 1 | 13 2 1 2 | 112 29 | (-) 5656 | -0.003575 |
| 7 1 3 1 | 14 2 1 2 | 113 29 | (-) 5657 | 0.003248 |
| 7 1 3 1 | 12 3 1 2 | 111 30 | (-) 5853 | -0.002991 |
| 7 1 3 1 | 13 3 1 3 | 112 57 | (-) 11200 | -0.003145 |
| 7 1 3 1 | 12 4 1 3 | 111 58 | (+) 11397 | -0.003481 |
| 7 1 3 1 | 12 4 1 3 | 111 58 | (-) 11397 | 0.004398 |
| 1 1 5 1 | 27 2 1 2 | 141 29 | (+) 5685 | 0.003922 |
| 1 1 5 1 | 27 2 1 2 | 141 29 | (-) 5685 | -0.006892 |
| 1 1 5 1 | 5 2 2 2 | 146 29 | (-) 5690 | -0.003079 |
| 1 1 5 1 | 15 2 2 2 | 156 29 | (+) 5700 | 0.003922 |
| 1 1 5 1 | 15 2 2 2 | 156 29 | (-) 5700 | -0.006892 |
| 1 1 5 1 | 20 2 2 2 | 161 29 | (-) 5705 | -0.003079 |
| 1 1 5 1 | 13 3 1 3 | 127 57 | (-) 11215 | -0.003145 |
| 1 1 5 1 | 12 4 1 3 | 126 58 | (+) 11412 | -0.003481 |
| 1 1 5 1 | 12 4 1 3 | 126 58 | (-) 11412 | 0.004398 |
| 2 1 6 1 | 5 2 1 3 | 173 56 | (+) 11063 | 0.004016 |
| 3 1 7 1 | 15 2 1 3 | 198 56 | (-) 11088 | 0.010363 |
| 5 2 1 2 | 27 5 2 1 | 55 86 | (-) 16885 | 0.005368 |
| 1 2 5 2 | 27 5 2 1 | 168 86 | (-) 16998 | -0.002999 |
| 2 2 6 2 | 2 3 1 1 | 170 84 | (+) 16604 | -0.003456 |
| 2 2 6 2 | 2 3 1 1 | 170 84 | (-) 16604 | -0.004438 |
| 2 2 6 2 | 4 3 1 1 | 172 84 | (-) 16606 | -0.003043 |
| 2 2 6 2 | 6 3 1 1 | 174 84 | (+) 16608 | 0.003132 |
| 2 2 6 2 | 6 3 1 1 | 174 84 | (-) 16608 | 0.003910 |
| 2 2 6 2 | 4 5 1 1 | 172 86 | (-) 17002 | 0.003346 |
| 5 3 1 3 | 12 5 2 1 | 40 101 | (-) 19840 | 0.005368 |
| 1 3 5 3 | 14 3 2 1 | 155 99 | (+) 19559 | -0.003456 |
| 1 3 5 3 | 14 3 2 1 | 155 99 | (-) 19559 | -0.004438 |
| 1 3 5 3 | 16 3 2 1 | 157 99 | (-) 19561 | -0.003043 |
| 1 3 5 3 | 18 3 2 1 | 159 99 | (+) 19563 | 0.003132 |
| 1 3 5 3 | 18 3 2 1 | 159 99 | (-) 19563 | 0.003910 |
| 1 3 5 3 | 12 5 2 1 | 153 101 | (-) 19953 | -0.002999 |
| 1 3 5 3 | 16 5 2 1 | 157 101 | (-) 19957 | 0.003346 |
| 7 5 3 5 | 14 2 1 2 | 113 141 | (-) 27833 | -0.003600 |
| 1 5 5 5 | 3 2 1 2 | 117 141 | (-) 27837 | 0.003337 |
| 5 6 1 6 | 28 3 3 1 | 84 170 | (-) 33546 | -0.003553 |
| 6 6 2 6 | 2 1 1 1 | 86 168 | (+) 33152 | -0.004359 |
| 6 6 2 6 | 2 1 1 1 | 86 168 | (-) 33152 | -0.005725 |
| 6 6 2 6 | 4 1 1 1 | 88 168 | (+) 33154 | -0.003938 |
| 6 6 2 6 | 4 1 1 1 | 88 168 | (-) 33154 | -0.004966 |
| 6 6 2 6 | 6 1 1 1 | 90 168 | (+) 33156 | 0.003773 |
| 6 6 2 6 | 6 1 1 1 | 90 168 | (-) 33156 | 0.004836 |
| 6 6 2 6 | 3 2 1 1 | 87 169 | (+) 33351 | 0.003462 |
| 6 6 2 6 | 4 3 1 1 | 88 170 | (+) 33550 | 0.003140 |
| 6 6 2 6 | 4 3 1 1 | 88 170 | (-) 33550 | 0.003913 |
| 1 6 5 6 | 23 7 2 1 | 164 174 | (-) 34418 | -0.003903 |
| 2 6 6 6 | 2 1 1 1 | 170 168 | (-) 33236 | -0.003715 |
| 2 6 6 6 | 1 2 1 1 | 169 169 | (-) 33433 | 0.006942 |
| 5 7 1 7 | 15 1 3 1 | 71 183 | (+) 36107 | -0.004359 |
| 5 7 1 7 | 15 1 3 1 | 71 183 | (-) 36107 | -0.005725 |
| 5 7 1 7 | 17 1 3 1 | 73 183 | (+) 36109 | -0.003938 |
| 5 7 1 7 | 17 1 3 1 | 73 183 | (-) 36109 | -0.004966 |
| 5 7 1 7 | 19 1 3 1 | 75 183 | (+) 36111 | 0.003773 |
| 5 7 1 7 | 19 1 3 1 | 75 183 | (-) 36111 | 0.004836 |
| 5 7 1 7 | 16 2 3 1 | 72 184 | (+) 36306 | 0.003462 |
| 5 7 1 7 | 13 3 3 1 | 69 185 | (-) 36501 | -0.003553 |
| 5 7 1 7 | 17 3 3 1 | 73 185 | (+) 36505 | 0.003140 |
| 5 7 1 7 | 17 3 3 1 | 73 185 | (-) 36505 | 0.003913 |
| 1 7 5 7 | 14 1 2 1 | 155 183 | (-) 36191 | -0.003715 |
| 1 7 5 7 | 13 2 2 1 | 154 184 | (-) 36388 | 0.006942 |
| 1 7 5 7 | 8 7 2 1 | 149 189 | (-) 37373 | -0.003903 |
| 2 2 5 1 | 15 1 2 3 | 111 31 | (-) 43497 | -0.007640 |
| 2 2 5 1 | 15 3 2 3 | 111 33 | (-) 43789 | -0.003365 |
| 6 1 1 2 | 2 1 2 1 | 17 46 | (+) 45593 | -0.004642 |
| 6 1 1 2 | 2 1 2 1 | 17 46 | (-) 45593 | -0.003567 |
| 6 1 1 2 | 1 1 3 1 | 31 46 | (-) 45607 | 0.009125 |
| 6 1 1 2 | 4 1 3 1 | 34 46 | (-) 45610 | -0.003971 |
| 6 1 1 2 | 1 2 3 1 | 31 47 | (+) 45753 | 0.003427 |
| 2 1 5 2 | 1 1 2 1 | 97 46 | (-) 45673 | -0.003173 |
| 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | -0.013167 |
| 1 1 6 2 | 1 1 1 1 | 112 46 | (-) 45688 | 0.003724 |
| 2 6 5 5 | 15 3 2 2 | 111 98 | (+) 53279 | -0.003933 |
| 4 3 6 1 | 8 1 1 3 | 119 31 | (-) 64821 | -0.007640 |
| 4 3 6 1 | 8 3 1 3 | 119 33 | (-) 65113 | -0.003365 |
| 7 1 1 3 | 2 1 2 1 | 17 54 | (+) 68077 | -0.004642 |
| 7 1 1 3 | 2 1 2 1 | 17 54 | (-) 68077 | -0.003567 |
| 7 1 1 3 | 1 1 3 1 | 31 54 | (-) 68091 | 0.009125 |
| 7 1 1 3 | 4 1 3 1 | 34 54 | (-) 68094 | -0.003971 |
| 7 1 1 3 | 1 2 3 1 | 31 55 | (+) 68237 | 0.003427 |
| 3 1 5 3 | 1 1 2 1 | 97 54 | (-) 68157 | -0.003173 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.013167 |
| 1 1 7 3 | 1 1 1 1 | 120 54 | (-) 68180 | 0.003724 |
| 4 7 6 5 | 8 3 1 2 | 119 98 | (+) 74603 | -0.003933 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.199449
Printed all double excitations greater than 0.002968
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.4439 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1245 %
Double Excitation Contribution (+/-): 0.0675 % / 99.8080 %
||T1||/||T2|| : 0.0353
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 | | -0.018149 |
| 3 7 | 1 1 | 184 | | 0.018149 |
| 6 2 | 1 1 | 85 | | 0.012508 |
| 7 3 | 1 1 | 100 | | -0.012508 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | -0.698481 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | 0.698481 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.007057
Printed all double excitations greater than 0.199875
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.064600
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.064664 1.759607
Converged root to diff. -0.000065 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -199.339681327947801
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.7596 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4500 %
Double Excitation Contribution (+/-): 0.1108 % / 0.4392 %
||T1||/||T2|| : 13.4467
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 57 | | 0.987643 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 5545 | 0.003094 |
| 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 5571 | 0.008612 |
| 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 5572 | -0.007753 |
| 5 1 1 1 | 2 2 2 2 | 30 29 | (-) 5574 | 0.010468 |
| 5 1 1 1 | 3 2 2 2 | 31 29 | (-) 5575 | 0.008456 |
| 5 1 1 1 | 4 2 2 2 | 32 29 | (-) 5576 | 0.004854 |
| 5 1 1 1 | 8 2 2 2 | 36 29 | (-) 5580 | -0.005647 |
| 5 1 1 1 | 10 2 2 2 | 38 29 | (-) 5582 | 0.005850 |
| 5 1 1 1 | 27 2 2 2 | 55 29 | (-) 5599 | -0.007923 |
| 5 1 1 1 | 4 2 3 2 | 60 29 | (-) 5604 | 0.003687 |
| 5 1 1 1 | 14 2 3 2 | 70 29 | (-) 5614 | -0.007923 |
| 5 1 1 1 | 19 2 3 2 | 75 29 | (-) 5619 | 0.003687 |
| 5 1 1 1 | 1 3 2 2 | 29 30 | (-) 5771 | -0.003010 |
| 5 1 1 1 | 2 3 1 3 | 2 57 | (-) 11090 | 0.009755 |
| 5 1 1 1 | 4 3 1 3 | 4 57 | (-) 11092 | -0.004690 |
| 5 1 1 1 | 28 3 3 3 | 84 57 | (-) 11172 | 0.006417 |
| 5 1 1 1 | 1 4 1 3 | 1 58 | (-) 11287 | -0.003168 |
| 5 1 1 1 | 25 4 1 3 | 25 58 | (-) 11311 | 0.004494 |
| 5 1 1 1 | 12 4 2 3 | 40 58 | (-) 11326 | 0.004494 |
| 5 1 1 1 | 27 4 3 3 | 83 58 | (-) 11369 | -0.006702 |
| 5 1 1 1 | 28 4 3 3 | 84 58 | (-) 11370 | 0.003624 |
| 5 1 1 1 | 26 5 3 3 | 82 59 | (-) 11566 | -0.010197 |
| 5 1 1 1 | 23 8 3 3 | 79 62 | (-) 12157 | 0.011730 |
| 5 1 1 1 | 22 9 3 3 | 78 63 | (-) 12354 | 0.005286 |
| 5 1 1 1 | 20 11 3 3 | 76 65 | (-) 12748 | 0.004761 |
| 5 1 1 1 | 17 14 3 3 | 73 68 | (-) 13339 | 0.005167 |
| 5 1 1 1 | 16 15 3 3 | 72 69 | (-) 13536 | 0.003633 |
| 6 1 2 1 | 1 3 1 3 | 85 57 | (+) 11173 | 0.003163 |
| 7 1 3 1 | 13 2 1 2 | 112 29 | (-) 5656 | -0.003572 |
| 7 1 3 1 | 14 2 1 2 | 113 29 | (-) 5657 | 0.003245 |
| 7 1 3 1 | 12 3 1 2 | 111 30 | (-) 5853 | -0.002989 |
| 7 1 3 1 | 13 3 1 3 | 112 57 | (-) 11200 | -0.003138 |
| 7 1 3 1 | 12 4 1 3 | 111 58 | (+) 11397 | -0.003477 |
| 7 1 3 1 | 12 4 1 3 | 111 58 | (-) 11397 | 0.004392 |
| 1 1 5 1 | 27 2 1 2 | 141 29 | (+) 5685 | 0.003920 |
| 1 1 5 1 | 27 2 1 2 | 141 29 | (-) 5685 | -0.006890 |
| 1 1 5 1 | 5 2 2 2 | 146 29 | (-) 5690 | -0.003079 |
| 1 1 5 1 | 15 2 2 2 | 156 29 | (+) 5700 | 0.003920 |
| 1 1 5 1 | 15 2 2 2 | 156 29 | (-) 5700 | -0.006890 |
| 1 1 5 1 | 20 2 2 2 | 161 29 | (-) 5705 | -0.003079 |
| 1 1 5 1 | 13 3 1 3 | 127 57 | (-) 11215 | -0.003138 |
| 1 1 5 1 | 12 4 1 3 | 126 58 | (+) 11412 | -0.003477 |
| 1 1 5 1 | 12 4 1 3 | 126 58 | (-) 11412 | 0.004392 |
| 2 1 6 1 | 5 2 1 3 | 173 56 | (+) 11063 | 0.004017 |
| 3 1 7 1 | 15 2 1 3 | 198 56 | (-) 11088 | 0.010354 |
| 5 2 1 2 | 27 5 2 1 | 55 86 | (-) 16885 | 0.005367 |
| 1 2 5 2 | 27 5 2 1 | 168 86 | (-) 16998 | -0.002999 |
| 2 2 6 2 | 2 3 1 1 | 170 84 | (+) 16604 | -0.003452 |
| 2 2 6 2 | 2 3 1 1 | 170 84 | (-) 16604 | -0.004437 |
| 2 2 6 2 | 4 3 1 1 | 172 84 | (-) 16606 | -0.003045 |
| 2 2 6 2 | 6 3 1 1 | 174 84 | (+) 16608 | 0.003131 |
| 2 2 6 2 | 6 3 1 1 | 174 84 | (-) 16608 | 0.003912 |
| 2 2 6 2 | 4 5 1 1 | 172 86 | (-) 17002 | 0.003346 |
| 5 3 1 3 | 12 5 2 1 | 40 101 | (-) 19840 | 0.005367 |
| 1 3 5 3 | 14 3 2 1 | 155 99 | (+) 19559 | -0.003452 |
| 1 3 5 3 | 14 3 2 1 | 155 99 | (-) 19559 | -0.004437 |
| 1 3 5 3 | 16 3 2 1 | 157 99 | (-) 19561 | -0.003045 |
| 1 3 5 3 | 18 3 2 1 | 159 99 | (+) 19563 | 0.003131 |
| 1 3 5 3 | 18 3 2 1 | 159 99 | (-) 19563 | 0.003912 |
| 1 3 5 3 | 12 5 2 1 | 153 101 | (-) 19953 | -0.002999 |
| 1 3 5 3 | 16 5 2 1 | 157 101 | (-) 19957 | 0.003346 |
| 7 5 3 5 | 14 2 1 2 | 113 141 | (-) 27833 | -0.003600 |
| 1 5 5 5 | 3 2 1 2 | 117 141 | (-) 27837 | 0.003338 |
| 5 6 1 6 | 28 3 3 1 | 84 170 | (-) 33546 | -0.003553 |
| 6 6 2 6 | 2 1 1 1 | 86 168 | (+) 33152 | -0.004352 |
| 6 6 2 6 | 2 1 1 1 | 86 168 | (-) 33152 | -0.005723 |
| 6 6 2 6 | 4 1 1 1 | 88 168 | (+) 33154 | -0.003934 |
| 6 6 2 6 | 4 1 1 1 | 88 168 | (-) 33154 | -0.004968 |
| 6 6 2 6 | 6 1 1 1 | 90 168 | (+) 33156 | 0.003771 |
| 6 6 2 6 | 6 1 1 1 | 90 168 | (-) 33156 | 0.004838 |
| 6 6 2 6 | 3 2 1 1 | 87 169 | (+) 33351 | 0.003460 |
| 6 6 2 6 | 4 3 1 1 | 88 170 | (+) 33550 | 0.003139 |
| 6 6 2 6 | 4 3 1 1 | 88 170 | (-) 33550 | 0.003913 |
| 1 6 5 6 | 23 7 2 1 | 164 174 | (-) 34418 | -0.003902 |
| 2 6 6 6 | 2 1 1 1 | 170 168 | (-) 33236 | -0.003711 |
| 2 6 6 6 | 1 2 1 1 | 169 169 | (-) 33433 | 0.006939 |
| 5 7 1 7 | 15 1 3 1 | 71 183 | (+) 36107 | -0.004352 |
| 5 7 1 7 | 15 1 3 1 | 71 183 | (-) 36107 | -0.005723 |
| 5 7 1 7 | 17 1 3 1 | 73 183 | (+) 36109 | -0.003934 |
| 5 7 1 7 | 17 1 3 1 | 73 183 | (-) 36109 | -0.004968 |
| 5 7 1 7 | 19 1 3 1 | 75 183 | (+) 36111 | 0.003771 |
| 5 7 1 7 | 19 1 3 1 | 75 183 | (-) 36111 | 0.004838 |
| 5 7 1 7 | 16 2 3 1 | 72 184 | (+) 36306 | 0.003460 |
| 5 7 1 7 | 13 3 3 1 | 69 185 | (-) 36501 | -0.003553 |
| 5 7 1 7 | 17 3 3 1 | 73 185 | (+) 36505 | 0.003139 |
| 5 7 1 7 | 17 3 3 1 | 73 185 | (-) 36505 | 0.003913 |
| 1 7 5 7 | 14 1 2 1 | 155 183 | (-) 36191 | -0.003711 |
| 1 7 5 7 | 13 2 2 1 | 154 184 | (-) 36388 | 0.006939 |
| 1 7 5 7 | 8 7 2 1 | 149 189 | (-) 37373 | -0.003902 |
| 2 2 5 1 | 15 1 2 3 | 111 31 | (-) 43497 | -0.007631 |
| 2 2 5 1 | 15 3 2 3 | 111 33 | (-) 43789 | -0.003363 |
| 6 1 1 2 | 2 1 2 1 | 17 46 | (+) 45593 | -0.004639 |
| 6 1 1 2 | 2 1 2 1 | 17 46 | (-) 45593 | -0.003566 |
| 6 1 1 2 | 1 1 3 1 | 31 46 | (-) 45607 | 0.009112 |
| 6 1 1 2 | 4 1 3 1 | 34 46 | (-) 45610 | -0.003971 |
| 6 1 1 2 | 1 2 3 1 | 31 47 | (+) 45753 | 0.003424 |
| 2 1 5 2 | 1 1 2 1 | 97 46 | (-) 45673 | -0.003173 |
| 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | -0.013145 |
| 1 1 6 2 | 1 1 1 1 | 112 46 | (-) 45688 | 0.003714 |
| 2 6 5 5 | 15 3 2 2 | 111 98 | (+) 53279 | -0.003930 |
| 4 3 6 1 | 8 1 1 3 | 119 31 | (-) 64821 | -0.007631 |
| 4 3 6 1 | 8 3 1 3 | 119 33 | (-) 65113 | -0.003363 |
| 7 1 1 3 | 2 1 2 1 | 17 54 | (+) 68077 | -0.004639 |
| 7 1 1 3 | 2 1 2 1 | 17 54 | (-) 68077 | -0.003566 |
| 7 1 1 3 | 1 1 3 1 | 31 54 | (-) 68091 | 0.009112 |
| 7 1 1 3 | 4 1 3 1 | 34 54 | (-) 68094 | -0.003971 |
| 7 1 1 3 | 1 2 3 1 | 31 55 | (+) 68237 | 0.003424 |
| 3 1 5 3 | 1 1 2 1 | 97 54 | (-) 68157 | -0.003173 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.013145 |
| 1 1 7 3 | 1 1 1 1 | 120 54 | (-) 68180 | 0.003714 |
| 4 7 6 5 | 8 3 1 2 | 119 98 | (+) 74603 | -0.003930 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.199449
Printed all double excitations greater than 0.002967
*******************************************************************************
--------------------------
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= 0.715959
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0651271763 1.7722006167
2 0.4465030776 12.1499667954
3 0.7124222150 19.3859946134
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.339218504594868
@@ 6 2 -198.957842603295262
@@ 6 3 -198.691923465842734
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.7722 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 65.0341 %
Double Excitation Contribution : 34.9659 %
||T1||/||T2|| : 1.3638
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 46 | | 0.801565 |
+-----------------------------------------------------------------------------+
| 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | 0.567575 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.161287
Printed all double excitations greater than 0.118264
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1500 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 30.1537 %
Double Excitation Contribution : 69.8463 %
||T1||/||T2|| : 0.6571
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 46 | | 0.532581 |
+-----------------------------------------------------------------------------+
| 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | -0.791344 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9539
Printed all single excitations greater than 0.109825
Printed all double excitations greater than 0.167148
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.3860 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.6115 %
Double Excitation Contribution : 11.3885 %
||T1||/||T2|| : 2.7894
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 | | 0.916260 |
+-----------------------------------------------------------------------------+
| 7 2 3 1 | 5 12 1 3 | 104 42 | 8222 | 0.215396 |
| 6 1 1 1 | 14 8 1 3 | 14 62 | 37828 | 0.126994 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9498
Printed all single excitations greater than 0.188267
Printed all double excitations greater than 0.067494
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= 0.712422
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.065166 1.773252
2 0.446624 12.153263
3 0.712427 19.386133
Converged root to diff. -0.000005 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -198.691918372684114
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.7733 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 65.0489 %
Double Excitation Contribution : 34.9511 %
||T1||/||T2|| : 1.3642
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 46 | | 0.801658 |
+-----------------------------------------------------------------------------+
| 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | 0.567443 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.161306
Printed all double excitations greater than 0.118239
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1533 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 30.1447 %
Double Excitation Contribution : 69.8553 %
||T1||/||T2|| : 0.6569
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 46 | | 0.532489 |
+-----------------------------------------------------------------------------+
| 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | -0.791389 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9539
Printed all single excitations greater than 0.109808
Printed all double excitations greater than 0.167159
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.3861 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.6171 %
Double Excitation Contribution : 11.3829 %
||T1||/||T2|| : 2.7902
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 | | 0.916296 |
+-----------------------------------------------------------------------------+
| 7 2 3 1 | 5 12 1 3 | 104 42 | 8222 | 0.215322 |
| 6 1 1 1 | 14 8 1 3 | 14 62 | 37828 | 0.126981 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9498
Printed all single excitations greater than 0.188273
Printed all double excitations greater than 0.067477
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= 0.446624
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.067829 1.845723
2 0.455115 12.384308
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= 0.455115
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.067747 1.843491
2 0.454868 12.377583
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= 0.454868
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.067749 1.843555
2 0.454875 12.377784
Converged root to diff. -0.000007 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -198.949470484953082
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.8436 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 66.0476 %
Double Excitation Contribution : 33.9524 %
||T1||/||T2|| : 1.3947
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 46 | | 0.807843 |
+-----------------------------------------------------------------------------+
| 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | 0.558713 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.162539
Printed all double excitations greater than 0.116537
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3778 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 29.5702 %
Double Excitation Contribution : 70.4298 %
||T1||/||T2|| : 0.6480
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 46 | | 0.526397 |
+-----------------------------------------------------------------------------+
| 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | -0.794015 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9527
Printed all single excitations greater than 0.108757
Printed all double excitations greater than 0.167845
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.067749
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.071086 1.934361
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.071086
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.071058 1.933597
Converged root to diff. 0.000028 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -199.333287311085002
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.9336 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 67.2391 %
Double Excitation Contribution : 32.7609 %
||T1||/||T2|| : 1.4326
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 46 | | 0.815156 |
+-----------------------------------------------------------------------------+
| 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | 0.548114 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.163999
Printed all double excitations greater than 0.114474
*******************************************************************************
--------------------------
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= 0.696276
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0626892075 1.7058601111
2 0.3564145266 9.6985326201
3 0.6922548777 18.8372134471
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.341656473390088
@@ 6 2 -199.047931154335544
@@ 6 3 -198.712090803235384
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.7059 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7054 %
Double Excitation Contribution (+/-): 0.1101 % / 9.1844 %
||T1||/||T2|| : 3.1239
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 46 | | 0.945109 |
+-----------------------------------------------------------------------------+
| 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | 0.289447 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.190479
Printed all double excitations greater than 0.060974
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6985 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 55.2160 %
Double Excitation Contribution (+/-): 1.6625 % / 43.1215 %
||T1||/||T2|| : 1.1104
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 46 | | 0.712591 |
+-----------------------------------------------------------------------------+
| 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | -0.624446 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9475
Printed all single excitations greater than 0.148615
Printed all double excitations greater than 0.133842
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.8372 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2381 %
Double Excitation Contribution (+/-): 0.5204 % / 3.2414 %
||T1||/||T2|| : 5.0579
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 | | 0.932261 |
| 5 2 | 2 1 | 47 | | 0.277232 |
+-----------------------------------------------------------------------------+
| 7 2 3 1 | 5 12 1 3 | 104 42 | (-) 8222 | 0.100623 |
| 1 2 5 1 | 3 13 1 3 | 117 43 | (-) 8433 | -0.057124 |
| 6 1 1 1 | 14 8 1 3 | 14 62 | (+) 37828 | -0.045540 |
| 6 1 1 1 | 14 8 1 3 | 14 62 | (-) 37828 | 0.086989 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.196202
Printed all double excitations greater than 0.038791
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= 0.692255
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.062726 1.706863
2 0.356568 9.702721
3 0.692258 18.837289
Converged root to diff. -0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -198.712088019290888
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.7069 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7130 %
Double Excitation Contribution (+/-): 0.1101 % / 9.1769 %
||T1||/||T2|| : 3.1253
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 46 | | 0.945148 |
+-----------------------------------------------------------------------------+
| 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | 0.289321 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.190487
Printed all double excitations greater than 0.060949
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7027 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 55.2011 %
Double Excitation Contribution (+/-): 1.6630 % / 43.1359 %
||T1||/||T2|| : 1.1100
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 46 | | 0.712467 |
+-----------------------------------------------------------------------------+
| 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | -0.624546 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9475
Printed all single excitations greater than 0.148595
Printed all double excitations greater than 0.133864
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.8373 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2401 %
Double Excitation Contribution (+/-): 0.5201 % / 3.2399 %
||T1||/||T2|| : 5.0593
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 | | 0.932285 |
| 5 2 | 2 1 | 47 | | 0.277189 |
+-----------------------------------------------------------------------------+
| 7 2 3 1 | 5 12 1 3 | 104 42 | (-) 8222 | 0.100585 |
| 1 2 5 1 | 3 13 1 3 | 117 43 | (-) 8433 | -0.057114 |
| 6 1 1 1 | 14 8 1 3 | 14 62 | (+) 37828 | -0.045517 |
| 6 1 1 1 | 14 8 1 3 | 14 62 | (-) 37828 | 0.086974 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.196204
Printed all double excitations greater than 0.038781
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= 0.356568
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.065374 1.778923
2 0.368081 10.015996
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= 0.368081
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.065289 1.776601
2 0.367726 10.006326
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= 0.367726
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.065291 1.776647
2 0.367736 10.006612
Converged root to diff. -0.000011 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -199.036609445634753
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.7766 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2367 %
Double Excitation Contribution (+/-): 0.1099 % / 8.6533 %
||T1||/||T2|| : 3.2267
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 46 | | 0.947944 |
+-----------------------------------------------------------------------------+
| 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | 0.280366 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.191036
Printed all double excitations greater than 0.059206
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.0066 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 54.2239 %
Double Excitation Contribution (+/-): 1.6842 % / 44.0919 %
||T1||/||T2|| : 1.0884
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 | | -0.151167 |
| 5 2 | 1 1 | 46 | | 0.703625 |
+-----------------------------------------------------------------------------+
| 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | -0.630890 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9571
Printed all single excitations greater than 0.147274
Printed all double excitations greater than 0.135316
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.065291
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.067356 1.832836
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.067356
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.067354 1.832809
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -199.336991191031785
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.8328 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6109 %
Double Excitation Contribution (+/-): 0.1099 % / 8.2792 %
||T1||/||T2|| : 3.3046
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 46 | | 0.949930 |
+-----------------------------------------------------------------------------+
| 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | 0.273789 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.191427
Printed all double excitations greater than 0.057928
*******************************************************************************
--------------------------
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= 0.715959
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0651271763 1.7722006167
2 0.4465030776 12.1499667954
3 0.7124222150 19.3859946134
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.339218504594868
@@ 7 2 -198.957842603295290
@@ 7 3 -198.691923465842734
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.7722 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 65.0341 %
Double Excitation Contribution : 34.9659 %
||T1||/||T2|| : 1.3638
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 54 | | 0.801565 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | 0.567575 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.161287
Printed all double excitations greater than 0.118264
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1500 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 30.1537 %
Double Excitation Contribution : 69.8463 %
||T1||/||T2|| : 0.6571
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 54 | | 0.532581 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | -0.791344 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9539
Printed all single excitations greater than 0.109825
Printed all double excitations greater than 0.167148
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.3860 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.6115 %
Double Excitation Contribution : 11.3885 %
||T1||/||T2|| : 2.7894
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 | | 0.916260 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 13 12 1 3 | 112 42 | 8230 | 0.215396 |
| 1 1 7 1 | 11 18 1 3 | 130 72 | 54004 | 0.126994 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9498
Printed all single excitations greater than 0.188267
Printed all double excitations greater than 0.067494
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= 0.712422
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.065166 1.773252
2 0.446624 12.153263
3 0.712427 19.386133
Converged root to diff. -0.000005 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -198.691918372684114
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.7733 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 65.0489 %
Double Excitation Contribution : 34.9511 %
||T1||/||T2|| : 1.3642
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 54 | | 0.801658 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | 0.567443 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.161306
Printed all double excitations greater than 0.118239
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1533 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 30.1447 %
Double Excitation Contribution : 69.8553 %
||T1||/||T2|| : 0.6569
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 54 | | 0.532489 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | -0.791389 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9539
Printed all single excitations greater than 0.109808
Printed all double excitations greater than 0.167159
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.3861 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.6171 %
Double Excitation Contribution : 11.3829 %
||T1||/||T2|| : 2.7902
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 | | 0.916296 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 13 12 1 3 | 112 42 | 8230 | 0.215322 |
| 1 1 7 1 | 11 18 1 3 | 130 72 | 54004 | 0.126981 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9498
Printed all single excitations greater than 0.188273
Printed all double excitations greater than 0.067477
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= 0.446624
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.067829 1.845723
2 0.455115 12.384308
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= 0.455115
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.067747 1.843491
2 0.454868 12.377583
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= 0.454868
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.067749 1.843555
2 0.454875 12.377784
Converged root to diff. -0.000007 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -198.949470484953082
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.8436 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 66.0476 %
Double Excitation Contribution : 33.9524 %
||T1||/||T2|| : 1.3947
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 54 | | 0.807843 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | 0.558713 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.162539
Printed all double excitations greater than 0.116537
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3778 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 29.5702 %
Double Excitation Contribution : 70.4298 %
||T1||/||T2|| : 0.6480
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 54 | | 0.526397 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | -0.794015 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9527
Printed all single excitations greater than 0.108757
Printed all double excitations greater than 0.167845
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.067749
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.071086 1.934361
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.071086
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.071058 1.933597
Converged root to diff. 0.000028 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -199.333287311085002
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.9336 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 67.2391 %
Double Excitation Contribution : 32.7609 %
||T1||/||T2|| : 1.4326
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 54 | | 0.815156 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | 0.548114 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.163999
Printed all double excitations greater than 0.114474
*******************************************************************************
--------------------------
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= 0.696276
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0626892075 1.7058601111
2 0.3564145266 9.6985326201
3 0.6922548777 18.8372134471
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.341656473390088
@@ 7 2 -199.047931154335544
@@ 7 3 -198.712090803235355
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.7059 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7054 %
Double Excitation Contribution (+/-): 0.1101 % / 9.1844 %
||T1||/||T2|| : 3.1239
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 54 | | 0.945109 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | 0.289447 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.190479
Printed all double excitations greater than 0.060974
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6985 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 55.2160 %
Double Excitation Contribution (+/-): 1.6625 % / 43.1215 %
||T1||/||T2|| : 1.1104
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 54 | | 0.712591 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | -0.624446 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9475
Printed all single excitations greater than 0.148615
Printed all double excitations greater than 0.133842
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.8372 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2381 %
Double Excitation Contribution (+/-): 0.5204 % / 3.2414 %
||T1||/||T2|| : 5.0579
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 | | 0.932261 |
| 5 3 | 2 1 | 55 | | 0.277232 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 13 12 1 3 | 112 42 | (-) 8230 | 0.100623 |
| 1 3 5 1 | 11 13 1 3 | 125 43 | (-) 8441 | -0.057124 |
| 1 1 7 1 | 11 18 1 3 | 130 72 | (+) 54004 | -0.045540 |
| 1 1 7 1 | 11 18 1 3 | 130 72 | (-) 54004 | 0.086989 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.196202
Printed all double excitations greater than 0.038791
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= 0.692255
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.062726 1.706863
2 0.356568 9.702721
3 0.692258 18.837289
Converged root to diff. -0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -198.712088019290888
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.7069 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7130 %
Double Excitation Contribution (+/-): 0.1101 % / 9.1769 %
||T1||/||T2|| : 3.1253
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 54 | | 0.945148 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | 0.289321 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.190487
Printed all double excitations greater than 0.060949
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7027 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 55.2011 %
Double Excitation Contribution (+/-): 1.6630 % / 43.1359 %
||T1||/||T2|| : 1.1100
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 54 | | 0.712467 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | -0.624546 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9475
Printed all single excitations greater than 0.148595
Printed all double excitations greater than 0.133864
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.8373 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2401 %
Double Excitation Contribution (+/-): 0.5201 % / 3.2399 %
||T1||/||T2|| : 5.0593
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 | | 0.932285 |
| 5 3 | 2 1 | 55 | | 0.277189 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 13 12 1 3 | 112 42 | (-) 8230 | 0.100585 |
| 1 3 5 1 | 11 13 1 3 | 125 43 | (-) 8441 | -0.057114 |
| 1 1 7 1 | 11 18 1 3 | 130 72 | (+) 54004 | -0.045517 |
| 1 1 7 1 | 11 18 1 3 | 130 72 | (-) 54004 | 0.086974 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.196204
Printed all double excitations greater than 0.038781
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= 0.356568
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.065374 1.778923
2 0.368081 10.015996
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= 0.368081
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.065289 1.776601
2 0.367726 10.006326
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= 0.367726
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.065291 1.776647
2 0.367736 10.006612
Converged root to diff. -0.000011 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -199.036609445634753
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.7766 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2367 %
Double Excitation Contribution (+/-): 0.1099 % / 8.6533 %
||T1||/||T2|| : 3.2267
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 54 | | 0.947944 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | 0.280366 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.191036
Printed all double excitations greater than 0.059206
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.0066 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 54.2239 %
Double Excitation Contribution (+/-): 1.6842 % / 44.0919 %
||T1||/||T2|| : 1.0884
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 | | -0.151167 |
| 5 3 | 1 1 | 54 | | 0.703625 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | -0.630890 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9571
Printed all single excitations greater than 0.147274
Printed all double excitations greater than 0.135316
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.065291
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.067356 1.832836
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.067356
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.067354 1.832809
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -199.336991191031814
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.8328 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6109 %
Double Excitation Contribution (+/-): 0.1099 % / 8.2792 %
||T1||/||T2|| : 3.3046
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 54 | | 0.949930 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | 0.273789 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.191427
Printed all double excitations greater than 0.057928
*******************************************************************************
--------------------------
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= 0.810530
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1063857028 2.8949022332
2 0.4641907344 12.6312724213
3 0.7881882501 21.4476933023
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -199.297959978097794
@@ 8 2 -198.940154946459188
@@ 8 3 -198.616157430825581
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8949 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0271 %
Double Excitation Contribution : 99.9729 %
||T1||/||T2|| : 0.0165
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | 0.008219 |
| 3 6 | 1 1 | 71 | | -0.008220 |
| 6 3 | 1 1 | 40 | | -0.005858 |
| 7 2 | 1 1 | 25 | | 0.005859 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | 0.699259 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | -0.699259 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.003290
Printed all double excitations greater than 0.199973
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6313 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0558 %
Double Excitation Contribution : 99.9442 %
||T1||/||T2|| : 0.0236
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 | | 0.012386 |
| 3 6 | 1 1 | 71 | | 0.012386 |
| 6 3 | 1 1 | 40 | | 0.008368 |
| 7 2 | 1 1 | 25 | | 0.008368 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | 0.690636 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | 0.690636 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.004725
Printed all double excitations greater than 0.199944
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.4477 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9238 %
Double Excitation Contribution : 99.0762 %
||T1||/||T2|| : 0.0966
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | -0.065753 |
| 3 6 | 1 1 | 71 | | -0.065915 |
+-----------------------------------------------------------------------------+
| 5 4 2 2 | 9 1 1 1 | 54 46 | 26424 | 0.389750 |
| 1 8 6 6 | 8 2 1 1 | 119 112 | 36125 | -0.559605 |
| 8 1 2 2 | 1 9 1 1 | 46 54 | 48900 | 0.389681 |
| 3 5 5 6 | 15 10 2 1 | 111 120 | 58601 | -0.559731 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.019223
Printed all double excitations greater than 0.199074
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= 0.788188
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.107098 2.914293
2 0.466295 12.688546
3 0.789103 21.472578
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= 0.789103
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.107069 2.913505
2 0.466209 12.686204
3 0.789065 21.471563
Converged root to diff. 0.000037 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -198.615280242634128
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9135 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0273 %
Double Excitation Contribution : 99.9727 %
||T1||/||T2|| : 0.0165
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | 0.008259 |
| 3 6 | 1 1 | 71 | | -0.008258 |
| 6 3 | 1 1 | 40 | | -0.005886 |
| 7 2 | 1 1 | 25 | | 0.005886 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | 0.699252 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | -0.699252 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.003302
Printed all double excitations greater than 0.199973
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6862 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0571 %
Double Excitation Contribution : 99.9429 %
||T1||/||T2|| : 0.0239
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 | | 0.012562 |
| 3 6 | 1 1 | 71 | | 0.012561 |
| 6 3 | 1 1 | 40 | | 0.008458 |
| 7 2 | 1 1 | 25 | | 0.008458 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | 0.690465 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | 0.690465 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.004778
Printed all double excitations greater than 0.199943
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.4716 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0211 %
Double Excitation Contribution : 98.9789 %
||T1||/||T2|| : 0.1016
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 | | -0.069280 |
| 3 6 | 1 1 | 71 | | -0.069252 |
+-----------------------------------------------------------------------------+
| 5 4 2 2 | 9 1 1 1 | 54 46 | 26424 | 0.390358 |
| 1 8 6 6 | 8 2 1 1 | 119 112 | 36125 | -0.558734 |
| 8 1 2 2 | 1 9 1 1 | 46 54 | 48900 | 0.390386 |
| 3 5 5 6 | 15 10 2 1 | 111 120 | 58601 | -0.558682 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.020210
Printed all double excitations greater than 0.198976
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= 0.466209
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.116567 3.171952
2 0.492574 13.403629
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= 0.492574
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.115843 3.152252
2 0.490667 13.351731
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= 0.490667
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.115896 3.153685
2 0.490806 13.355520
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= 0.490806
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.115892 3.153581
2 0.490796 13.355241
Converged root to diff. 0.000010 for root 2 in 5 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -198.913549590749909
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1536 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0292 %
Double Excitation Contribution : 99.9708 %
||T1||/||T2|| : 0.0171
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 | | 0.008677 |
| 3 6 | 1 1 | 71 | | -0.008677 |
| 6 3 | 1 1 | 40 | | -0.006083 |
| 7 2 | 1 1 | 25 | | 0.006083 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | 0.699128 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | -0.699128 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.003417
Printed all double excitations greater than 0.199971
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.3552 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0736 %
Double Excitation Contribution : 99.9264 %
||T1||/||T2|| : 0.0271
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 | | 0.014695 |
| 3 6 | 1 1 | 71 | | 0.014695 |
| 6 3 | 1 1 | 40 | | 0.009576 |
| 7 2 | 1 1 | 25 | | 0.009576 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | 0.688452 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | 0.688452 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.005426
Printed all double excitations greater than 0.199926
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.115892
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.125465 3.414073
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.125465
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.125238 3.407899
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.125238
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.125243 3.408046
Converged root to diff. -0.000005 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -199.279102290771874
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4080 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0312 %
Double Excitation Contribution : 99.9688 %
||T1||/||T2|| : 0.0177
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 | | 0.009085 |
| 3 6 | 1 1 | 71 | | -0.009085 |
| 6 3 | 1 1 | 40 | | -0.006296 |
| 7 2 | 1 1 | 25 | | 0.006296 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | 0.699020 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | -0.699020 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.003534
Printed all double excitations greater than 0.199969
*******************************************************************************
--------------------------
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
3 7.92510889D-01 8.94228360D-04 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.10834003
2 0.37448928
3 0.79251089
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
3 8.942284D-04
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.792929
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1083400859 2.9480837028
2 0.3744894070 10.1903751369
3 0.7704891275 20.9660756784
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -199.296005594989055
@@ 8 2 -199.029856273872724
@@ 8 3 -198.633856553375438
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9481 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1088 %
Double Excitation Contribution (+/-): 0.0700 % / 99.8212 %
||T1||/||T2|| : 0.0330
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 | | -0.016517 |
| 3 6 | 1 1 | 71 | | -0.016517 |
| 6 3 | 1 1 | 40 | | 0.011684 |
| 7 2 | 1 1 | 25 | | 0.011684 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | -0.698736 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | -0.698737 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.006596
Printed all double excitations greater than 0.199891
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.1904 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1489 %
Double Excitation Contribution (+/-): 0.0895 % / 99.7615 %
||T1||/||T2|| : 0.0386
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 | | -0.019021 |
| 3 6 | 1 1 | 71 | | 0.019021 |
| 6 3 | 1 1 | 40 | | -0.013658 |
| 7 2 | 1 1 | 25 | | 0.013658 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | -0.690612 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | 0.690612 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.007718
Printed all double excitations greater than 0.199851
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.9661 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.9344 %
Double Excitation Contribution (+/-): 1.2049 % / 94.8607 %
||T1||/||T2|| : 0.2024
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 | | -0.134501 |
| 3 6 | 1 1 | 71 | | -0.134556 |
+-----------------------------------------------------------------------------+
| 5 4 2 2 | 9 1 1 1 | 54 46 | (-) 26424 | 0.382768 |
| 1 8 6 6 | 8 2 1 1 | 119 112 | (-) 36125 | 0.545318 |
| 8 1 2 2 | 1 9 1 1 | 46 54 | (-) 48900 | 0.382785 |
| 3 5 5 6 | 15 10 2 1 | 111 120 | (-) 58601 | 0.545339 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9612
Printed all single excitations greater than 0.039671
Printed all double excitations greater than 0.196026
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= 0.770489
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.109048 2.967335
2 0.376688 10.250213
3 0.771401 20.990877
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= 0.771401
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.109019 2.966560
2 0.376599 10.247793
3 0.771365 20.989917
Converged root to diff. 0.000035 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -198.632980404884819
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9666 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1095 %
Double Excitation Contribution (+/-): 0.0699 % / 99.8206 %
||T1||/||T2|| : 0.0331
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | -0.016586 |
| 3 6 | 1 1 | 71 | | -0.016585 |
| 6 3 | 1 1 | 40 | | 0.011727 |
| 7 2 | 1 1 | 25 | | 0.011727 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | -0.698729 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | -0.698730 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.006617
Printed all double excitations greater than 0.199891
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2478 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1521 %
Double Excitation Contribution (+/-): 0.0896 % / 99.7583 %
||T1||/||T2|| : 0.0390
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 | | -0.019296 |
| 3 6 | 1 1 | 71 | | 0.019296 |
| 6 3 | 1 1 | 40 | | -0.013814 |
| 7 2 | 1 1 | 25 | | 0.013814 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | -0.690432 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | 0.690432 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.007801
Printed all double excitations greater than 0.199848
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.9899 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.2892 %
Double Excitation Contribution (+/-): 1.1959 % / 94.5149 %
||T1||/||T2|| : 0.2117
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 | | -0.140531 |
| 3 6 | 1 1 | 71 | | -0.140520 |
+-----------------------------------------------------------------------------+
| 5 4 2 2 | 9 1 1 1 | 54 46 | (-) 26424 | 0.382773 |
| 1 8 6 6 | 8 2 1 1 | 119 112 | (-) 36125 | 0.543713 |
| 8 1 2 2 | 1 9 1 1 | 46 54 | (-) 48900 | 0.382769 |
| 3 5 5 6 | 15 10 2 1 | 111 120 | (-) 58601 | 0.543721 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9611
Printed all single excitations greater than 0.041421
Printed all double excitations greater than 0.195664
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= 0.376599
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.120328 3.274284
2 0.409205 11.135029
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= 0.409205
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.119466 3.250848
2 0.406878 11.071704
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= 0.406878
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.119529 3.252555
2 0.407045 11.076268
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= 0.407045
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.119525 3.252434
2 0.407033 11.075936
Converged root to diff. 0.000012 for root 2 in 5 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -198.997312492579766
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2524 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1188 %
Double Excitation Contribution (+/-): 0.0683 % / 99.8129 %
||T1||/||T2|| : 0.0345
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 | | -0.017578 |
| 3 6 | 1 1 | 71 | | -0.017578 |
| 6 3 | 1 1 | 40 | | 0.012211 |
| 7 2 | 1 1 | 25 | | 0.012211 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | -0.698570 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | -0.698570 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.006893
Printed all double excitations greater than 0.199881
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0759 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2026 %
Double Excitation Contribution (+/-): 0.0900 % / 99.7074 %
||T1||/||T2|| : 0.0451
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 | | -0.023243 |
| 3 6 | 1 1 | 71 | | 0.023243 |
| 6 3 | 1 1 | 40 | | -0.016027 |
| 7 2 | 1 1 | 25 | | 0.016027 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | -0.687907 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | 0.687907 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.009003
Printed all double excitations greater than 0.199797
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.119525
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.126726 3.448396
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.126726
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.126556 3.443769
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.126556
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.126560 3.443878
Converged root to diff. -0.000004 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -199.277785488696338
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4439 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1246 %
Double Excitation Contribution (+/-): 0.0675 % / 99.8079 %
||T1||/||T2|| : 0.0353
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 | | -0.018160 |
| 3 6 | 1 1 | 71 | | -0.018160 |
| 6 3 | 1 1 | 40 | | 0.012511 |
| 7 2 | 1 1 | 25 | | 0.012511 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | -0.698479 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | -0.698479 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.007059
Printed all double excitations greater than 0.199875
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -198.6760039984
Total MP2 energy: -199.3684790857
Total CC2 energy: -199.3871849156
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.8006377 | 21.78646 | 175719.655 | 89.25 |
| ^1Ag | 2 | 0.8111126 | 22.07150 | 178018.637 | 84.97 |
| ^1Ag | 3 | 0.8416198 | 22.90164 | 184714.197 | 83.12 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.7696712 | 20.94382 | 168923.296 | 96.55 |
| ^3Ag | 2 | 0.7902021 | 21.50249 | 173429.320 | 95.57 |
| ^3Ag | 3 | 0.8123735 | 22.10581 | 178295.367 | 98.19 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.0699062 | 1.90224 | 15342.635 | 91.57 |
| ^1B3u | 2 | 0.7004947 | 19.06143 | 153740.814 | 86.67 |
| ^1B3u | 3 | 0.7444528 | 20.25759 | 163388.512 | 92.86 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.0380750 | 1.03607 | 8356.501 | 97.92 |
| ^3B3u | 2 | 0.6898693 | 18.77230 | 151408.816 | 95.04 |
| ^3B3u | 3 | 0.7255859 | 19.74420 | 159247.689 | 96.30 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.0699062 | 1.90224 | 15342.635 | 91.57 |
| ^1B2u | 2 | 0.7004947 | 19.06143 | 153740.814 | 86.67 |
| ^1B2u | 3 | 0.7444528 | 20.25759 | 163388.512 | 92.86 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.0380750 | 1.03607 | 8356.501 | 97.92 |
| ^3B2u | 2 | 0.6898693 | 18.77230 | 151408.816 | 95.04 |
| ^3B2u | 3 | 0.7255859 | 19.74420 | 159247.689 | 96.30 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.8006380 | 21.78647 | 175719.733 | 88.71 |
| ^1B1g | 2 | 0.8014589 | 21.80881 | 175899.898 | 88.95 |
| ^1B1g | 3 | 0.8895986 | 24.20721 | 195244.330 | 92.00 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.7902025 | 21.50250 | 173429.396 | 95.57 |
| ^3B1g | 2 | 0.8013200 | 21.80503 | 175869.402 | 94.92 |
| ^3B1g | 3 | 0.8764061 | 23.84822 | 192348.914 | 96.18 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.4424236 | 12.03896 | 97100.755 | 96.26 |
| ^1B1u | 2 | 0.7637800 | 20.78351 | 167630.339 | 90.40 |
| ^1B1u | 3 | 0.8039110 | 21.87553 | 176438.061 | 88.26 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.0674420 | 1.83519 | 14801.806 | 99.51 |
| ^3B1u | 2 | 0.7356955 | 20.01929 | 161466.502 | 96.67 |
| ^3B1u | 3 | 0.7534729 | 20.50304 | 165368.192 | 96.13 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.1136346 | 3.09216 | 24939.918 | 90.14 |
| ^1B2g | 2 | 0.6644065 | 18.07942 | 145820.361 | 89.76 |
| ^1B2g | 3 | 0.7751753 | 21.09359 | 170131.310 | 89.61 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.0902214 | 2.45505 | 19801.305 | 97.70 |
| ^3B2g | 2 | 0.6538132 | 17.79116 | 143495.416 | 95.90 |
| ^3B2g | 3 | 0.7648487 | 20.81259 | 167864.887 | 95.40 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.1136346 | 3.09216 | 24939.918 | 90.14 |
| ^1B3g | 2 | 0.6644065 | 18.07942 | 145820.361 | 89.76 |
| ^1B3g | 3 | 0.7751753 | 21.09359 | 170131.310 | 89.61 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.0902214 | 2.45505 | 19801.305 | 97.70 |
| ^3B3g | 2 | 0.6538132 | 17.79116 | 143495.416 | 95.90 |
| ^3B3g | 3 | 0.7648487 | 20.81259 | 167864.887 | 95.40 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.7637797 | 20.78350 | 167630.275 | 90.40 |
| ^1Au | 2 | 0.7649565 | 20.81553 | 167888.551 | 90.54 |
| ^1Au | 3 | 0.9251530 | 25.17469 | 203047.614 | 90.42 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.7534711 | 20.50299 | 165367.790 | 96.13 |
| ^3Au | 2 | 0.7650980 | 20.81938 | 167919.611 | 95.74 |
| ^3Au | 3 | 0.9142241 | 24.87730 | 200649.000 | 95.60 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -198.5865472477
2 ^1Ag -198.5760723168
3 ^1Ag -198.5455651004
1 ^3Ag -198.6175137400
2 ^3Ag -198.5969827846
3 ^3Ag -198.5748114438
1 ^1B3u -199.3172787254
2 ^1B3u -198.6866902166
3 ^1B3u -198.6427320710
1 ^3B3u -199.3491098944
2 ^3B3u -198.6973155839
3 ^3B3u -198.6615990487
1 ^1B2u -199.3172787254
2 ^1B2u -198.6866902166
3 ^1B2u -198.6427320710
1 ^3B2u -199.3491098944
2 ^3B2u -198.6973155839
3 ^3B2u -198.6615990487
1 ^1B1g -198.5865468953
2 ^1B1g -198.5857260034
3 ^1B1g -198.4975862844
1 ^3B1g -198.5969824355
2 ^3B1g -198.5858649516
3 ^3B1g -198.5107787682
1 ^1B1u -198.9447613190
2 ^1B1u -198.6234048868
3 ^1B1u -198.5832739491
1 ^3B1u -199.3197429238
2 ^3B1u -198.6514893958
3 ^3B1u -198.6337119849
1 ^1B2g -199.2735502848
2 ^1B2g -198.7227784594
3 ^1B2g -198.6120096239
1 ^3B2g -199.2969635302
2 ^3B2g -198.7333716863
3 ^3B2g -198.6223362062
1 ^1B3g -199.2735502848
2 ^1B3g -198.7227784594
3 ^1B3g -198.6120096239
1 ^3B3g -199.2969635302
2 ^3B3g -198.7333716863
3 ^3B3g -198.6223362062
1 ^1Au -198.6234051762
2 ^1Au -198.6222283840
3 ^1Au -198.4620319047
1 ^3Au -198.6337138193
2 ^3Au -198.6220868663
3 ^3Au -198.4729607961
Total SCF energy: -198.6760039984
Total RSTAR energy: -199.3871849156
Total CCSD energy: -199.3670204201
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.2555416 | 6.95364 | 56084.897 | 0.10 |
| ^1Ag | 2 | 0.2574727 | 7.00619 | 56508.717 | 0.12 |
| ^1Ag | 3 | 0.6016744 | 16.37239 | 132052.267 | 13.66 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.7890070 | 21.46997 | 173167.019 | 97.56 |
| ^3Ag | 2 | 0.8024574 | 21.83598 | 176119.047 | 97.60 |
| ^3Ag | 3 | 0.8279118 | 22.52863 | 181705.644 | 97.82 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.0575329 | 1.56555 | 12627.002 | 85.04 |
| ^1B3u | 2 | 0.6081259 | 16.54795 | 133468.211 | 14.57 |
| ^1B3u | 3 | 0.7576176 | 20.61582 | 166277.847 | 93.10 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.0312636 | 0.85073 | 6861.577 | 96.87 |
| ^3B3u | 2 | 0.5363742 | 14.59548 | 117720.529 | 29.70 |
| ^3B3u | 3 | 0.7250032 | 19.72834 | 159119.814 | 97.70 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.0575329 | 1.56555 | 12627.002 | 85.04 |
| ^1B2u | 2 | 0.6081259 | 16.54795 | 133468.211 | 14.57 |
| ^1B2u | 3 | 0.7576176 | 20.61582 | 166277.847 | 93.10 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.0312636 | 0.85073 | 6861.577 | 96.87 |
| ^3B2u | 2 | 0.5363742 | 14.59548 | 117720.529 | 29.70 |
| ^3B2u | 3 | 0.7250032 | 19.72834 | 159119.814 | 97.70 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.2555408 | 6.95362 | 56084.724 | 0.05 |
| ^1B1g | 2 | 0.7418629 | 20.18712 | 162820.081 | 0.94 |
| ^1B1g | 3 | 0.8501087 | 23.13264 | 186577.298 | 92.62 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.2529568 | 6.88330 | 55517.600 | 0.20 |
| ^3B1g | 2 | 0.6593577 | 17.94204 | 144712.296 | 1.56 |
| ^3B1g | 3 | 0.8279096 | 22.52857 | 181705.163 | 97.82 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.4403614 | 11.98284 | 96648.151 | 92.70 |
| ^1B1u | 2 | 0.7352363 | 20.00680 | 161365.713 | 1.55 |
| ^1B1u | 3 | 0.7745180 | 21.07571 | 169987.053 | 7.95 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.0434309 | 1.18182 | 9531.991 | 99.52 |
| ^3B1u | 2 | 0.2613862 | 7.11268 | 57367.630 | 0.23 |
| ^3B1u | 3 | 0.2622760 | 7.13689 | 57562.938 | 0.29 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.0899582 | 2.44789 | 19743.545 | 79.90 |
| ^1B2g | 2 | 0.5742669 | 15.62660 | 126037.006 | 19.99 |
| ^1B2g | 3 | 0.7159587 | 19.48223 | 157134.772 | 92.96 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.0772322 | 2.10160 | 16950.509 | 95.71 |
| ^3B2g | 2 | 0.4951043 | 13.47247 | 108662.827 | 39.38 |
| ^3B2g | 3 | 0.6962758 | 18.94663 | 152814.864 | 97.78 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.0899582 | 2.44789 | 19743.545 | 79.90 |
| ^1B3g | 2 | 0.5742669 | 15.62660 | 126037.006 | 19.99 |
| ^1B3g | 3 | 0.7159587 | 19.48223 | 157134.772 | 92.96 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.0772322 | 2.10160 | 16950.509 | 95.71 |
| ^3B3g | 2 | 0.4951043 | 13.47247 | 108662.827 | 39.38 |
| ^3B3g | 3 | 0.6962758 | 18.94663 | 152814.864 | 97.78 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.2600193 | 7.07548 | 57067.633 | 0.06 |
| ^1Au | 2 | 0.7352363 | 20.00680 | 161365.718 | 1.55 |
| ^1Au | 3 | 0.8105300 | 22.05564 | 177890.770 | 92.89 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.2613863 | 7.11268 | 57367.651 | 0.23 |
| ^3Au | 2 | 0.6511681 | 17.71918 | 142914.874 | 1.76 |
| ^3Au | 3 | 0.7929293 | 21.57670 | 174027.859 | 98.00 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -199.1114788222
2 ^1Ag -199.1095477567
3 ^1Ag -198.7653460173
1 ^3Ag -198.5780134194
2 ^3Ag -198.5645629880
3 ^3Ag -198.5391085801
1 ^1B3u -199.3094875667
2 ^1B3u -198.7588945000
3 ^1B3u -198.6094027970
1 ^3B3u -199.3357567763
2 ^3B3u -198.8306462186
3 ^3B3u -198.6420171952
1 ^1B2u -199.3094875667
2 ^1B2u -198.7588945000
3 ^1B2u -198.6094027970
1 ^3B2u -199.3357567763
2 ^3B2u -198.8306462186
3 ^3B2u -198.6420171952
1 ^1B1g -199.1114796120
2 ^1B1g -198.6251575372
3 ^1B1g -198.5169116942
1 ^3B1g -199.1140636205
2 ^3B1g -198.7076626778
3 ^3B1g -198.5391107726
1 ^1B1u -198.9266590407
2 ^1B1u -198.6317841253
3 ^1B1u -198.5925024109
1 ^3B1u -199.3235894710
2 ^3B1u -199.1056342609
3 ^3B1u -199.1047443738
1 ^1B2g -199.2770622081
2 ^1B2g -198.7927535603
3 ^1B2g -198.6510617138
1 ^3B2g -199.2897882159
2 ^3B2g -198.8719161465
3 ^3B2g -198.6707446609
1 ^1B3g -199.2770622081
2 ^1B3g -198.7927535603
3 ^1B3g -198.6510617138
1 ^3B3g -199.2897882159
2 ^3B3g -198.8719161465
3 ^3B3g -198.6707446609
1 ^1Au -199.1070011487
2 ^1Au -198.6317841024
3 ^1Au -198.5564904255
1 ^3Au -199.1056341654
2 ^3Au -198.7158523369
3 ^3Au -198.5740911458
Total SCF energy: -198.6760039984
Total RSTAR energy: -199.3670204201
Total CC3 energy: -199.4043456809
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.1193687 | 3.24819 | 26198.400 | 0.06 |
| ^1Ag | 2 | 0.1223947 | 3.33053 | 26862.529 | 0.07 |
| ^1Ag | 3 | 0.4792496 | 13.04105 | 105183.134 | 7.04 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.7793469 | 21.20711 | 171046.875 | 63.70 |
| ^3Ag | 2 | 0.7879860 | 21.44219 | 172942.943 | 86.56 |
| ^3Ag | 3 | 0.7999916 | 21.76888 | 175577.852 | 93.82 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.0497171 | 1.35287 | 10911.636 | 76.72 |
| ^1B3u | 2 | 0.4797056 | 13.05345 | 105283.210 | 20.25 |
| ^1B3u | 3 | 0.7513607 | 20.44556 | 164904.605 | 84.57 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.0309073 | 0.84103 | 6783.368 | 94.86 |
| ^3B3u | 2 | 0.4017719 | 10.93277 | 88178.747 | 38.49 |
| ^3B3u | 3 | 0.7166515 | 19.50108 | 157286.823 | 94.80 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.0497171 | 1.35287 | 10911.636 | 76.72 |
| ^1B2u | 2 | 0.4797056 | 13.05345 | 105283.210 | 20.25 |
| ^1B2u | 3 | 0.7513607 | 20.44556 | 164904.605 | 84.57 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.0309073 | 0.84103 | 6783.368 | 94.86 |
| ^3B2u | 2 | 0.4017719 | 10.93277 | 88178.747 | 38.49 |
| ^3B2u | 3 | 0.7166515 | 19.50108 | 157286.823 | 94.80 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.1193672 | 3.24815 | 26198.073 | 0.03 |
| ^1B1g | 2 | 0.4988254 | 13.57373 | 109479.526 | 0.07 |
| ^1B1g | 3 | 0.7960064 | 21.66044 | 174703.218 | 0.18 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.1152893 | 3.13718 | 25303.084 | 0.11 |
| ^3B1g | 2 | 0.4179692 | 11.37352 | 91733.634 | 0.21 |
| ^3B1g | 3 | 0.7825581 | 21.29449 | 171751.642 | 0.03 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.4151459 | 11.29669 | 91113.988 | 86.33 |
| ^1B1u | 2 | 0.4907993 | 13.35533 | 107717.989 | 0.07 |
| ^1B1u | 3 | 0.5673017 | 15.43707 | 124508.336 | 10.20 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.0646644 | 1.75961 | 14192.185 | 99.45 |
| ^3B1u | 2 | 0.1265606 | 3.44389 | 27776.847 | 0.12 |
| ^3B1u | 3 | 0.1276213 | 3.47275 | 28009.641 | 0.65 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.0710584 | 1.93360 | 15595.509 | 67.24 |
| ^1B2g | 2 | 0.4548752 | 12.37778 | 99833.565 | 29.57 |
| ^1B2g | 3 | 0.7124273 | 19.38613 | 156359.719 | 88.62 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.0673545 | 1.83281 | 14782.602 | 91.61 |
| ^3B2g | 2 | 0.3677362 | 10.00661 | 80708.774 | 54.22 |
| ^3B2g | 3 | 0.6922577 | 18.83729 | 151932.994 | 96.24 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.0710584 | 1.93360 | 15595.509 | 67.24 |
| ^1B3g | 2 | 0.4548752 | 12.37778 | 99833.565 | 29.57 |
| ^1B3g | 3 | 0.7124273 | 19.38613 | 156359.719 | 88.62 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.0673545 | 1.83281 | 14782.602 | 91.61 |
| ^3B3g | 2 | 0.3677362 | 10.00661 | 80708.774 | 54.22 |
| ^3B3g | 3 | 0.6922577 | 18.83729 | 151932.994 | 96.24 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.1252434 | 3.40805 | 27487.747 | 0.03 |
| ^1Au | 2 | 0.4907961 | 13.35524 | 107717.290 | 0.07 |
| ^1Au | 3 | 0.7890654 | 21.47156 | 173179.845 | 1.02 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.1265602 | 3.44388 | 27776.751 | 0.12 |
| ^3Au | 2 | 0.4070332 | 11.07594 | 89333.458 | 0.20 |
| ^3Au | 3 | 0.7713653 | 20.98992 | 169295.108 | 4.29 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -199.2849769846
2 ^1Ag -199.2819509932
3 ^1Ag -198.9250960573
1 ^3Ag -198.6249987679
2 ^3Ag -198.6163596480
3 ^3Ag -198.6043541165
1 ^1B3u -199.3546286104
2 ^1B3u -198.9246400735
3 ^1B3u -198.6529850107
1 ^3B3u -199.3734383839
2 ^3B3u -199.0025737437
3 ^3B3u -198.6876941771
1 ^1B2u -199.3546286104
2 ^1B2u -198.9246400735
3 ^1B2u -198.6529850107
1 ^3B2u -199.3734383839
2 ^3B2u -199.0025737437
3 ^3B2u -198.6876941771
1 ^1B1g -199.2849784754
2 ^1B1g -198.9055202515
3 ^1B1g -198.6083392422
1 ^3B1g -199.2890563441
2 ^3B1g -198.9863764858
3 ^3B1g -198.6217876123
1 ^1B1u -198.9891998015
2 ^1B1u -198.9135464068
3 ^1B1u -198.8370439543
1 ^3B1u -199.3396813279
2 ^3B1u -199.2777850529
3 ^3B1u -199.2767243662
1 ^1B2g -199.3332873111
2 ^1B2g -198.9494704850
3 ^1B2g -198.6919183727
1 ^3B2g -199.3369911910
2 ^3B2g -199.0366094456
3 ^3B2g -198.7120880193
1 ^1B3g -199.3332873111
2 ^1B3g -198.9494704850
3 ^1B3g -198.6919183727
1 ^3B3g -199.3369911910
2 ^3B3g -199.0366094456
3 ^3B3g -198.7120880193
1 ^1Au -199.2791022908
2 ^1Au -198.9135495907
3 ^1Au -198.6152802426
1 ^3Au -199.2777854887
2 ^3Au -198.9973124926
3 ^3Au -198.6329804049
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 204167.566 51166.852
Date and time (Linux) : Thu Jan 23 10:16:22 2020
Host name : nazare076.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 56 hours 42 minutes 51 seconds
Total wall time used in DALTON: 14 hours 12 minutes 48 seconds
Date and time (Linux) : Thu Jan 23 10:16:22 2020
Host name : nazare076.cluster
Reference in New Issue Copy Permalink