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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) : Fri Jan 24 15:47:40 2020
Host name : nazare084.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
.MAX IT
100
*CCEXCI
.NCCEXCI
3 3 3 3 3 3 3 3
1 1 1 1 1 1 1 1
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVQZ
N2/Scan
Dalton Run w/o symmetry
AtomTypes=1 Charge=0 Cartesian
Charge=9.0 Atoms=2
F 0.0000000 0.0000000000 0.000
F 0.00000000 0.0000000000 2.900
*******************************************************************
*********** 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 1.45000000 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 1.4500000000
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.4500000000
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: 1.534614 0.000000
Max interatomic separation is 1.5346 Angstrom ( 2.9000 Bohr)
between atoms 2 and 1, "F _2" and "F _1".
Min YX interatomic separation is 1.5346 Angstrom ( 2.9000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F _2 F _1 1.534614
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 22.370998 0.000000 1.000000 0.000000
IC 22.370998 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 22590.81 MHz ( 0.753548 cm-1)
@ Nuclear repulsion energy : 27.931034482759 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 2.16 seconds
Total CPU time used in HERMIT: 2.34 seconds
Total wall time used in HERMIT: 0.71 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3 3 3 3 3
NCCEXCI for triplet: 1 1 1 1 1 1 1 1
*** 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
-26.384764 -1.733175 -0.796794
Huckel EHT eigenvalues for symmetry : 2
-0.786131
Huckel EHT eigenvalues for symmetry : 3
-0.786131
Huckel EHT eigenvalues for symmetry : 5
-26.383930 -1.480025 -0.591711
Huckel EHT eigenvalues for symmetry : 6
-0.673869
Huckel EHT eigenvalues for symmetry : 7
-0.673869
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Fri Jan 24 15:47:40 2020
Host name : nazare084.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 0.23 seconds
WALL time used in FORMSUP is 0.23 seconds
@ 1 -198.650795754 1.93D+00 -1.99D+02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.002195
@ MULPOP F _1 -0.00; F _2 -0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -198.740198554 3.67D-01 -8.94D-02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.001120
@ MULPOP F _1 0.00; F _2 0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -198.744624577 7.12D-02 -4.43D-03 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.002216
@ MULPOP F _1 -0.00; F _2 -0.00;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -198.745053467 2.63D-02 -4.29D-04 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.001659
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 5 -198.745088699 5.90D-03 -3.52D-05 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.001854
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 6 -198.745090387 8.02D-04 -1.69D-06 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.001805
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 7 -198.745090429 7.40D-05 -4.19D-08 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.001809
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 8 -198.745090429 6.72D-06 -2.80D-10 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.001809
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 9 -198.745090429 7.64D-07 -4.04D-12 3 1 1 0 2 1 1 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -198.745090429242 7.64D-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 -26.43730399 -1.71417563 -0.70768467 0.45281904 0.66700662
1.45940282 1.83424016 1.99513156 2.20526774 3.92808570
4.19954377 5.07637171 5.20226398 5.27374845 6.25031018
11.12786224 11.72306146 11.75079855 11.91719307 14.18084979
14.82202792 14.88563517 14.99328645
2 B3u -0.79009229 0.54917709 1.38303732 2.07211050 4.11127074
4.44778569 5.11737549 5.32747065 11.56995939 11.86242603
14.27981682 14.85836402 15.08400949 15.13517640 31.22247883
33.76323718
3 B2u -0.79009229 0.54917709 1.38303732 2.07211050 4.11127074
4.44778569 5.11737549 5.32747065 11.56995939 11.86242603
14.27981682 14.85836402 15.08400949 15.13517640 31.22247883
33.76323718
4 B1g 1.45940282 4.19954377 5.20226398 11.75079855 11.91719307
14.88563517 14.99328645 31.19893260
5 B1u -26.43711540 -1.52565514 0.00689087 0.52362811 0.88545847
1.69493282 2.02044947 2.31755564 3.23001079 4.76826861
5.10774596 5.35115637 5.42569698 5.72831898 7.20566274
11.21450840 11.91933423 11.97507667 12.53501203 14.58494745
14.90556495 15.12406073
6 B2g -0.68685773 0.65888097 2.07452620 2.28680635 4.53808246
5.09047213 5.24832761 5.98345485 11.89782857 12.28112378
14.35269746 14.86496381 15.18225342 15.97023681 31.51208708
34.14175855
7 B3g -0.68685773 0.65888097 2.07452620 2.28680635 4.53808246
5.09047213 5.24832761 5.98345485 11.89782857 12.28112378
14.35269746 14.86496381 15.18225342 15.97023681 31.51208708
34.14175855
8 Au 1.69493282 4.76826861 5.35115637 11.91933423 11.97507667
14.90556495 15.32840150 31.35224420
E(LUMO) : 0.00689087 au (symmetry 5)
- E(HOMO) : -0.68685773 au (symmetry 7)
------------------------------------------
gap : 0.69374860 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.594 0.325
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -198.745090429242
@ Nuclear repulsion: 27.931034482759
@ Electronic energy: -226.676124912000
@ Final gradient norm: 0.000000763630
Date and time (Linux) : Fri Jan 24 15:47:41 2020
Host name : nazare084.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 24Jan20 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 -0.0051 0.0019 -0.0863 0.0184 0.0000 0.0924
2 F :s 0.0040 0.6606 0.1370 -0.0497 0.0249 0.0000 0.6794
3 F :s -0.0001 0.0025 -0.0021 0.8685 -0.2406 -0.0000 -0.8490
4 F :s -0.0013 0.0042 -0.0036 -0.0481 0.0025 -0.0000 1.1531
5 F :s -0.0017 -0.0233 0.0764 -3.1191 0.5446 -0.0000 1.0332
6 F :pz -0.0040 -0.0602 0.6315 0.0715 0.2726 -0.0000 -0.1730
7 F :pz 0.0020 -0.0002 -0.0111 -0.1040 -0.6271 0.0000 0.3225
8 F :pz 0.0026 -0.0022 0.0297 0.5218 2.8192 -0.0000 -1.4765
9 F :pz 0.0009 0.0084 -0.0003 -0.3043 -1.3183 0.0000 0.5007
10 F :dxx -0.0006 0.0014 0.0008 0.0318 -0.0068 -0.0034 -0.0263
11 F :dyy -0.0006 0.0014 0.0008 0.0318 -0.0068 0.0034 -0.0263
12 F :dzz -0.0001 0.0013 -0.0014 0.0311 -0.0063 -0.0000 -0.0329
13 F :dxx 0.0013 -0.0019 0.0005 0.0582 -0.0119 -0.0280 -0.0394
14 F :dyy 0.0013 -0.0019 0.0005 0.0582 -0.0119 0.0280 -0.0394
15 F :dzz -0.0008 0.0009 -0.0035 0.0655 -0.0344 0.0000 -0.1045
16 F :dxx 0.0001 0.0010 -0.0017 0.5703 -0.1510 -0.3572 -0.2657
17 F :dyy 0.0001 0.0010 -0.0017 0.5703 -0.1510 0.3572 -0.2657
18 F :dzz 0.0001 0.0064 -0.0204 0.5781 -0.1821 -0.0000 -0.7830
19 F :fxxz -0.0001 -0.0001 0.0002 -0.0032 -0.0122 -0.0011 0.0037
20 F :fyyz -0.0001 -0.0001 0.0002 -0.0032 -0.0122 0.0011 0.0037
21 F :fzzz -0.0001 -0.0002 0.0009 -0.0034 -0.0109 -0.0000 0.0085
22 F :fxxz -0.0001 0.0004 -0.0029 -0.0569 -0.2843 0.0097 0.1679
23 F :fyyz -0.0001 0.0004 -0.0029 -0.0569 -0.2843 -0.0097 0.1679
24 F :fzzz -0.0001 -0.0016 0.0008 -0.0536 -0.2945 0.0000 0.1380
25 F :g500 -0.0002 0.0003 0.0001 0.0107 -0.0033 0.0077 -0.0132
26 F :g500 -0.0003 0.0005 0.0002 0.0215 -0.0065 0.0000 -0.0265
27 F :g500 -0.0001 0.0004 0.0000 0.0203 -0.0032 0.0069 -0.0174
28 F :g500 -0.0002 0.0003 0.0001 0.0107 -0.0033 -0.0077 -0.0132
29 F :g500 -0.0001 0.0004 0.0000 0.0203 -0.0032 -0.0069 -0.0174
Orbital 8 9 10 11 12 13
1 F :s 0.2126 -0.0045 0.0929 0.0000 -0.3655 -0.0000
2 F :s 1.2101 0.0398 0.1355 0.0000 -0.7857 -0.0000
3 F :s -2.1613 -0.0908 -1.4779 -0.0000 4.9639 0.0000
4 F :s 2.2037 0.1028 2.4392 0.0000 -8.0306 -0.0000
5 F :s 3.4747 -0.0023 0.7518 0.0000 -2.5987 0.0000
6 F :pz 0.1044 -0.7352 0.3135 -0.0000 0.2851 -0.0000
7 F :pz -0.1438 -1.7732 -0.5767 0.0000 -0.5741 0.0000
8 F :pz 0.5056 7.2992 2.8095 -0.0000 3.1903 0.0000
9 F :pz -0.2909 -0.8636 -0.3436 0.0000 -0.3408 -0.0000
10 F :dxx -0.0724 -0.0003 -0.0577 -0.0043 0.1530 0.0740
11 F :dyy -0.0724 -0.0003 -0.0577 0.0043 0.1530 -0.0740
12 F :dzz -0.0646 0.0070 -0.0044 -0.0000 0.1558 0.0000
13 F :dxx -0.1652 -0.0013 -0.0790 -0.0046 0.3679 0.0212
14 F :dyy -0.1652 -0.0013 -0.0790 0.0046 0.3679 -0.0212
15 F :dzz -0.1433 -0.0342 -0.1970 -0.0000 0.3781 0.0000
16 F :dxx -1.3332 -0.0817 -0.3147 -0.0186 1.3020 -0.2369
17 F :dyy -1.3332 -0.0817 -0.3147 0.0186 1.3020 0.2369
18 F :dzz -0.9526 0.0335 -0.5010 -0.0000 1.2862 0.0000
19 F :fxxz 0.0012 -0.0287 -0.0382 0.0352 -0.0362 0.0016
20 F :fyyz 0.0012 -0.0287 -0.0382 -0.0352 -0.0362 -0.0016
21 F :fzzz -0.0005 -0.0284 -0.0150 0.0000 -0.0322 -0.0000
22 F :fxxz -0.0514 -0.7776 -0.2338 -0.3564 -0.4508 -0.0330
23 F :fyyz -0.0514 -0.7776 -0.2338 0.3564 -0.4508 0.0330
24 F :fzzz -0.0550 -0.8136 -0.5530 0.0000 -0.4917 -0.0000
25 F :g500 -0.0236 -0.0013 -0.0288 -0.0029 0.0547 0.0480
26 F :g500 -0.0472 -0.0026 -0.0577 -0.0000 0.1094 0.0000
27 F :g500 -0.0496 0.0023 -0.0186 0.0015 0.1103 0.0488
28 F :g500 -0.0236 -0.0013 -0.0288 0.0029 0.0547 -0.0480
29 F :g500 -0.0496 0.0023 -0.0186 -0.0015 0.1103 -0.0488
30 F :g500 -0.0259 0.0043 0.0160 0.0000 0.0557 -0.0000
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :px 0.6927 -0.3466 -0.1457 -0.7055 0.0030 0.0000 0.5790
2 F :px -0.0058 0.4972 -0.1485 -1.6131 -0.2778 -0.0000 -1.2632
3 F :px 0.0009 -2.3653 0.6607 6.9769 1.4070 0.0000 6.8922
4 F :px -0.0156 1.1004 -0.1085 -0.6790 -0.1663 -0.0000 -0.6768
5 F :dxz -0.0011 -0.0002 -0.0090 0.0017 0.0109 -0.0000 -0.0283
6 F :dxz -0.0026 0.0017 -0.0505 0.0082 -0.0092 -0.0000 -0.0191
7 F :dxz -0.0090 0.0204 -0.6313 0.1405 -0.1384 0.0000 0.1187
8 F :fxxx 0.0002 0.0124 -0.0036 -0.0316 -0.0207 0.0139 -0.0723
9 F :fxyy 0.0002 0.0124 -0.0036 -0.0316 -0.0207 -0.0417 -0.0723
10 F :fxzz 0.0008 0.0114 -0.0012 -0.0323 0.0295 0.0000 -0.0731
11 F :fxxx -0.0010 0.2460 -0.0691 -0.7556 -0.0690 -0.1502 -1.0374
12 F :fxyy -0.0010 0.2460 -0.0691 -0.7556 -0.0690 0.4506 -1.0374
13 F :fxzz 0.0027 0.2483 -0.0716 -0.7542 -0.6106 -0.0000 -1.0091
14 F :g500 -0.0000 -0.0005 0.0111 -0.0032 0.0096 0.0007 -0.0190
15 F :g500 -0.0000 -0.0005 0.0111 -0.0032 0.0096 -0.0022 -0.0190
16 F :g500 -0.0002 -0.0012 0.0115 -0.0014 0.0186 0.0000 -0.0145
Orbital 8 9 10 11
1 F :px 0.1063 0.3530 0.0000 5.3179
2 F :px -0.1851 -0.2405 -0.0000 -2.5335
3 F :px 1.1369 -0.2699 -0.0000 -5.8437
4 F :px -0.1302 -0.0688 -0.0000 -1.0774
5 F :dxz 0.1444 0.0342 0.0000 -0.0030
6 F :dxz 0.0627 -0.1000 -0.0000 0.0096
7 F :dxz -0.4403 0.0161 -0.0000 -0.0044
8 F :fxxx -0.0146 0.0179 -0.0002 0.0587
9 F :fxyy -0.0146 0.0179 0.0007 0.0587
10 F :fxzz -0.0142 -0.0078 0.0000 -0.0015
11 F :fxxx -0.1890 0.0235 -0.0011 0.5643
12 F :fxyy -0.1890 0.0235 0.0034 0.5643
13 F :fxzz -0.1448 -0.0049 0.0000 0.5862
14 F :g500 0.0893 0.1724 -0.1443 -0.0117
15 F :g500 0.0893 0.1724 0.4328 -0.0117
16 F :g500 0.0966 -0.2047 0.0000 0.0114
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :py 0.6927 -0.3466 -0.1457 -0.7055 0.0030 0.0000 0.5790
2 F :py -0.0058 0.4972 -0.1485 -1.6131 -0.2778 -0.0000 -1.2632
3 F :py 0.0009 -2.3653 0.6607 6.9769 1.4070 0.0000 6.8922
4 F :py -0.0156 1.1004 -0.1085 -0.6790 -0.1663 -0.0000 -0.6768
5 F :dyz -0.0011 -0.0002 -0.0090 0.0017 0.0109 0.0000 -0.0283
6 F :dyz -0.0026 0.0017 -0.0505 0.0082 -0.0092 -0.0000 -0.0191
7 F :dyz -0.0090 0.0204 -0.6313 0.1405 -0.1384 0.0000 0.1187
8 F :fxxy 0.0002 0.0124 -0.0036 -0.0316 -0.0207 -0.0417 -0.0723
9 F :fyyy 0.0002 0.0124 -0.0036 -0.0316 -0.0207 0.0139 -0.0723
10 F :fyzz 0.0008 0.0114 -0.0012 -0.0323 0.0295 -0.0000 -0.0731
11 F :fxxy -0.0010 0.2460 -0.0691 -0.7556 -0.0690 0.4506 -1.0374
12 F :fyyy -0.0010 0.2460 -0.0691 -0.7556 -0.0690 -0.1502 -1.0374
13 F :fyzz 0.0027 0.2483 -0.0716 -0.7542 -0.6106 -0.0000 -1.0091
14 F :g500 -0.0000 -0.0005 0.0111 -0.0032 0.0096 -0.0022 -0.0190
15 F :g500 -0.0000 -0.0005 0.0111 -0.0032 0.0096 0.0007 -0.0190
16 F :g500 -0.0002 -0.0012 0.0115 -0.0014 0.0186 0.0000 -0.0145
Orbital 8 9 10 11
1 F :py 0.1063 0.3530 0.0000 5.3179
2 F :py -0.1851 -0.2405 -0.0000 -2.5335
3 F :py 1.1369 -0.2699 -0.0000 -5.8437
4 F :py -0.1302 -0.0688 -0.0000 -1.0774
5 F :dyz 0.1444 0.0342 0.0000 -0.0030
6 F :dyz 0.0627 -0.1000 -0.0000 0.0096
7 F :dyz -0.4403 0.0161 -0.0000 -0.0044
8 F :fxxy -0.0146 0.0179 0.0007 0.0587
9 F :fyyy -0.0146 0.0179 -0.0002 0.0587
10 F :fyzz -0.0142 -0.0078 0.0000 -0.0015
11 F :fxxy -0.1890 0.0235 0.0034 0.5643
12 F :fyyy -0.1890 0.0235 -0.0011 0.5643
13 F :fyzz -0.1448 -0.0049 0.0000 0.5862
14 F :g500 0.0893 0.1724 0.4328 -0.0117
15 F :g500 0.0893 0.1724 -0.1443 -0.0117
16 F :g500 0.0966 -0.2047 0.0000 0.0114
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :dxy 0.0069 0.0085 0.1480 -0.0051 -0.0000 -0.1792 0.0336
2 F :dxy 0.0561 0.0093 0.0424 0.0520 0.0000 3.9706 -0.6169
3 F :dxy 0.7144 0.0372 -0.4739 -0.0163 0.0000 0.1034 -0.0383
4 F :fxyz 0.0023 -0.0703 0.0032 0.0203 0.0000 0.1168 0.8007
5 F :fxyz -0.0194 0.7129 -0.0659 0.0183 0.0000 -0.0398 -0.3254
6 F :g500 -0.0154 0.0058 0.0960 -0.0822 -0.2041 -0.5011 0.0821
7 F :g500 -0.0154 0.0058 0.0960 -0.0822 0.2041 -0.5011 0.0821
8 F :g500 -0.0138 -0.0029 0.0975 0.4560 0.0000 -0.5107 0.0627
Orbital 8
1 F :dxy -3.7851
2 F :dxy 15.3280
3 F :dxy -0.4344
6 F :g500 -1.6350
7 F :g500 -1.6350
8 F :g500 -1.6358
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :s 0.7082 -0.0042 0.0016 0.0443 0.0866 0.0000 -0.1289
2 F :s 0.0040 0.7071 -0.1783 0.0249 0.1355 0.0000 -0.7704
3 F :s -0.0001 0.0100 -0.0188 -0.4386 -1.0302 0.0000 1.2887
4 F :s -0.0015 -0.0011 0.0228 0.1885 -0.9052 -0.0000 -1.6921
5 F :s -0.0015 0.0002 -0.1982 0.8622 7.4063 -0.0000 -1.0528
6 F :pz -0.0040 0.0742 0.7060 -0.3502 0.1181 -0.0000 -0.5661
7 F :pz 0.0022 -0.0005 0.0366 0.3825 -0.3686 0.0000 -0.9811
8 F :pz 0.0020 -0.0087 -0.1789 -1.8755 1.6555 -0.0000 4.4768
9 F :pz 0.0008 -0.0086 0.3170 1.3787 -2.5351 -0.0000 -0.9147
10 F :dxx -0.0006 0.0021 -0.0016 -0.0168 -0.0309 -0.0031 0.0427
11 F :dyy -0.0006 0.0021 -0.0016 -0.0168 -0.0309 0.0031 0.0427
12 F :dzz -0.0001 0.0006 -0.0002 -0.0146 -0.0372 -0.0000 0.0384
13 F :dxx 0.0013 -0.0010 -0.0016 -0.0279 -0.0749 -0.0356 0.0788
14 F :dyy 0.0013 -0.0010 -0.0016 -0.0279 -0.0749 0.0356 0.0788
15 F :dzz -0.0008 0.0003 -0.0004 -0.0366 -0.0685 0.0000 0.1273
16 F :dxx 0.0001 0.0046 -0.0056 -0.2380 -0.8940 -0.3875 0.5398
17 F :dyy 0.0001 0.0046 -0.0056 -0.2380 -0.8940 0.3875 0.5398
18 F :dzz 0.0002 0.0005 0.0007 -0.3077 -0.8534 0.0000 0.9646
19 F :fxxz -0.0001 -0.0000 0.0013 0.0109 -0.0067 0.0012 -0.0255
20 F :fyyz -0.0001 -0.0000 0.0013 0.0109 -0.0067 -0.0012 -0.0255
21 F :fzzz -0.0001 0.0001 0.0017 0.0093 -0.0062 -0.0000 -0.0229
22 F :fxxz -0.0001 0.0004 0.0207 0.1911 -0.1672 -0.0083 -0.4819
23 F :fyyz -0.0001 0.0004 0.0207 0.1911 -0.1672 0.0083 -0.4819
24 F :fzzz -0.0001 0.0009 0.0212 0.1941 -0.1622 0.0000 -0.4907
25 F :g500 -0.0002 0.0004 -0.0004 -0.0062 -0.0100 0.0080 0.0183
26 F :g500 -0.0003 0.0009 -0.0009 -0.0124 -0.0201 0.0000 0.0365
27 F :g500 -0.0001 0.0006 -0.0004 -0.0090 -0.0245 0.0079 0.0234
28 F :g500 -0.0002 0.0004 -0.0004 -0.0062 -0.0100 -0.0080 0.0183
29 F :g500 -0.0001 0.0006 -0.0004 -0.0090 -0.0245 -0.0079 0.0234
30 F :g500 0.0000 0.0001 0.0001 -0.0033 -0.0145 -0.0000 0.0071
Orbital 8 9 10 11 12
1 F :s 0.1926 0.0702 0.0000 0.2573 -0.0000
2 F :s 1.0962 0.3892 0.0000 0.5125 -0.0000
3 F :s -2.1608 -1.1062 -0.0000 -3.6949 0.0000
4 F :s 0.8691 1.7191 0.0000 5.9802 -0.0000
5 F :s 7.9752 0.1880 -0.0000 1.9403 -0.0000
6 F :pz -0.1733 -0.1578 -0.0000 -0.3512 0.0000
7 F :pz -0.5517 -2.7080 -0.0000 0.8142 0.0000
8 F :pz 2.4077 10.4975 0.0000 -4.7774 -0.0000
9 F :pz -2.0145 -0.0622 0.0000 0.5245 0.0000
10 F :dxx -0.0644 -0.0297 -0.0175 -0.1259 0.0766
11 F :dyy -0.0644 -0.0297 0.0175 -0.1259 -0.0766
12 F :dzz -0.0674 -0.0165 0.0000 -0.0781 -0.0000
13 F :dxx -0.1851 -0.0502 -0.0065 -0.2733 0.0093
14 F :dyy -0.1851 -0.0502 0.0065 -0.2733 -0.0093
15 F :dzz -0.0971 -0.1486 0.0000 -0.2942 0.0000
16 F :dxx -1.7014 -0.2337 0.0308 -0.9215 -0.2789
17 F :dyy -1.7014 -0.2337 -0.0308 -0.9215 0.2789
18 F :dzz -1.1090 -1.6651 -0.0000 -1.0878 0.0000
19 F :fxxz -0.0103 -0.0268 -0.0293 0.0549 -0.0077
20 F :fyyz -0.0103 -0.0268 0.0293 0.0549 0.0077
21 F :fzzz -0.0097 -0.0269 -0.0000 0.0526 -0.0000
22 F :fxxz -0.2538 -1.0711 0.3674 0.7248 0.1075
23 F :fyyz -0.2538 -1.0711 -0.3674 0.7248 -0.1075
24 F :fzzz -0.2426 -1.0922 -0.0000 0.7058 0.0000
25 F :g500 -0.0190 -0.0184 -0.0121 -0.0499 0.0487
26 F :g500 -0.0379 -0.0368 -0.0000 -0.0998 0.0000
27 F :g500 -0.0534 -0.0079 -0.0086 -0.0676 0.0526
28 F :g500 -0.0190 -0.0184 0.0121 -0.0499 -0.0487
29 F :g500 -0.0534 -0.0079 0.0086 -0.0676 -0.0526
30 F :g500 -0.0333 0.0038 0.0000 -0.0188 -0.0000
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :px 0.7423 -0.3059 -0.3072 0.5995 -0.0000 -0.4016 0.5022
2 F :px -0.0031 0.5700 -0.8372 1.6270 0.0000 0.6796 -1.3634
3 F :px -0.0062 -2.6421 3.6153 -6.8408 -0.0000 -3.5887 6.8834
4 F :px 0.0056 1.5945 -0.8487 0.7278 -0.0000 0.3762 -0.8661
5 F :dxz -0.0001 0.0023 0.0019 -0.0006 -0.0000 -0.0979 -0.0789
6 F :dxz -0.0004 0.0011 0.0941 0.0453 -0.0000 0.0032 0.0035
7 F :dxz 0.0020 -0.0010 0.8457 0.4807 0.0000 0.2757 0.1893
8 F :fxxx 0.0001 0.0126 -0.0150 0.0285 0.0135 0.0421 -0.0604
9 F :fxyy 0.0001 0.0126 -0.0150 0.0285 -0.0405 0.0421 -0.0604
10 F :fxzz 0.0008 0.0120 -0.0177 0.0278 -0.0000 0.0205 -0.0732
11 F :fxxx 0.0002 0.2729 -0.3895 0.7331 -0.1513 0.4845 -1.0278
12 F :fxyy 0.0002 0.2729 -0.3895 0.7331 0.4539 0.4845 -1.0278
13 F :fxzz 0.0011 0.2719 -0.3636 0.7562 0.0000 0.8122 -0.8220
14 F :g500 0.0000 0.0006 -0.0180 -0.0111 -0.0001 -0.0658 -0.0487
15 F :g500 0.0000 0.0006 -0.0180 -0.0111 0.0004 -0.0658 -0.0487
16 F :g500 0.0001 0.0013 -0.0174 -0.0088 -0.0000 -0.0559 -0.0484
Orbital 8 9 10 11
1 F :px -0.0313 -0.0000 0.3837 5.2811
2 F :px 0.4513 0.0000 -0.1497 -2.4158
3 F :px -1.8407 0.0000 -0.7438 -6.0804
4 F :px -0.0576 0.0000 -0.0645 -0.9986
5 F :dxz -0.1267 0.0000 0.0269 -0.0125
6 F :dxz 0.0535 -0.0000 -0.2726 0.0973
7 F :dxz 0.8704 -0.0000 0.1323 0.0096
8 F :fxxx 0.0025 0.0018 0.0346 0.0363
9 F :fxyy 0.0025 -0.0053 0.0346 0.0363
10 F :fxzz 0.0342 -0.0000 -0.0646 0.0564
11 F :fxxx 0.3443 -0.0002 0.0856 0.5980
12 F :fxyy 0.3443 0.0005 0.0856 0.5980
13 F :fxzz -0.2322 0.0000 0.0357 0.5890
14 F :g500 -0.0748 -0.1444 -0.1373 -0.0022
15 F :g500 -0.0748 0.4332 -0.1373 -0.0022
16 F :g500 -0.0954 0.0000 0.2418 -0.0225
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :py 0.7423 -0.3059 -0.3072 0.5995 -0.0000 -0.4016 0.5022
2 F :py -0.0031 0.5700 -0.8372 1.6270 0.0000 0.6796 -1.3634
3 F :py -0.0062 -2.6421 3.6153 -6.8408 -0.0000 -3.5887 6.8834
4 F :py 0.0056 1.5945 -0.8487 0.7278 -0.0000 0.3762 -0.8661
5 F :dyz -0.0001 0.0023 0.0019 -0.0006 -0.0000 -0.0979 -0.0789
6 F :dyz -0.0004 0.0011 0.0941 0.0453 0.0000 0.0032 0.0035
7 F :dyz 0.0020 -0.0010 0.8457 0.4807 0.0000 0.2757 0.1893
8 F :fxxy 0.0001 0.0126 -0.0150 0.0285 -0.0405 0.0421 -0.0604
9 F :fyyy 0.0001 0.0126 -0.0150 0.0285 0.0135 0.0421 -0.0604
10 F :fyzz 0.0008 0.0120 -0.0177 0.0278 0.0000 0.0205 -0.0732
11 F :fxxy 0.0002 0.2729 -0.3895 0.7331 0.4539 0.4845 -1.0278
12 F :fyyy 0.0002 0.2729 -0.3895 0.7331 -0.1513 0.4845 -1.0278
13 F :fyzz 0.0011 0.2719 -0.3636 0.7562 0.0000 0.8122 -0.8220
14 F :g500 0.0000 0.0006 -0.0180 -0.0111 0.0004 -0.0658 -0.0487
15 F :g500 0.0000 0.0006 -0.0180 -0.0111 -0.0001 -0.0658 -0.0487
16 F :g500 0.0001 0.0013 -0.0174 -0.0088 -0.0000 -0.0559 -0.0484
Orbital 8 9 10 11
1 F :py -0.0313 0.0000 0.3837 5.2811
2 F :py 0.4513 -0.0000 -0.1497 -2.4158
3 F :py -1.8407 -0.0000 -0.7438 -6.0804
4 F :py -0.0576 0.0000 -0.0645 -0.9986
5 F :dyz -0.1267 0.0000 0.0269 -0.0125
6 F :dyz 0.0535 -0.0000 -0.2726 0.0973
7 F :dyz 0.8704 -0.0000 0.1323 0.0096
8 F :fxxy 0.0025 -0.0053 0.0346 0.0363
9 F :fyyy 0.0025 0.0018 0.0346 0.0363
10 F :fyzz 0.0342 -0.0000 -0.0646 0.0564
11 F :fxxy 0.3443 0.0005 0.0856 0.5980
12 F :fyyy 0.3443 -0.0002 0.0856 0.5980
13 F :fyzz -0.2322 0.0000 0.0357 0.5890
14 F :g500 -0.0748 0.4332 -0.1373 -0.0022
15 F :g500 -0.0748 -0.1444 -0.1373 -0.0022
16 F :g500 -0.0954 0.0000 0.2418 -0.0225
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :dxy 0.0062 -0.0351 0.1532 -0.0000 0.0002 -0.1891 0.0502
2 F :dxy 0.0712 -0.0129 0.0187 -0.0000 -0.0697 3.9792 -0.8504
3 F :dxy 0.7749 0.0616 -0.5577 0.0000 0.0268 0.1252 -0.0630
4 F :fxyz -0.0025 -0.0586 -0.0153 -0.0000 -0.0394 -0.1604 -0.8082
5 F :fxyz 0.0166 0.7349 0.2149 0.0000 -0.0133 0.0631 0.3877
6 F :g500 -0.0160 -0.0241 0.0973 -0.2041 -0.0710 -0.5049 0.1146
7 F :g500 -0.0160 -0.0241 0.0973 0.2041 -0.0710 -0.5049 0.1146
8 F :g500 -0.0158 -0.0172 0.1051 0.0000 0.4698 -0.5001 0.0781
Orbital 8
1 F :dxy -3.7923
2 F :dxy 15.3452
3 F :dxy -0.4698
5 F :fxyz 0.0115
6 F :g500 -1.6349
7 F :g500 -1.6349
8 F :g500 -1.6355
Total CPU time used in SIRIUS : 0.61 seconds
Total wall time used in SIRIUS : 0.34 seconds
Date and time (Linux) : Fri Jan 24 15:47:41 2020
Host name : nazare084.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 : -199.4054941729986297
Iter. 1: Coupled cluster CC2 energy : -199.4054488361308017
Iter. 2: Coupled cluster CC2 energy : -199.4148538996342381
Iter. 3: Coupled cluster CC2 energy : -199.4170771228337173
Iter. 4: Coupled cluster CC2 energy : -199.4169786393880770
Iter. 5: Coupled cluster CC2 energy : -199.4169573721145241
Iter. 6: Coupled cluster CC2 energy : -199.4169717336347389
Iter. 7: Coupled cluster CC2 energy : -199.4169716807724058
Iter. 8: Coupled cluster CC2 energy : -199.4169716011660967
Iter. 9: Coupled cluster CC2 energy : -199.4169715851237470
Iter. 10: Coupled cluster CC2 energy : -199.4169715889568408
CC2 energy converged to within 0.10D-07 is -199.416971588957
Final 2-norm of the CC vector function: 5.06335301D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.7450904292
Total MP2 energy: -199.4054941730
Total CC2 energy: -199.4169715890
+--------------------------------------------+
! 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. 55
Start vector guessed from diagonal
... selected element no. 97
Start vector guessed from diagonal
... selected element no. 82
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8597471664 23.3949104672
2 0.8639891080 23.5103395720
3 0.8804842632 23.9591955770
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.557224422597528
@@ 1 2 -198.552982480919553
@@ 1 3 -198.536487325746322
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.3949 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4134 %
Double Excitation Contribution : 7.5866 %
||T1||/||T2|| : 3.4902
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 | | -0.678331 |
| 3 3 | 1 1 | 97 | | 0.678331 |
+-----------------------------------------------------------------------------+
| 2 5 6 1 | 1 1 1 3 | 169 57 | 60268 | -0.145612 |
| 3 5 7 1 | 1 1 1 3 | 184 57 | 62908 | 0.145612 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.192264
Printed all double excitations greater than 0.055088
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.5103 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4299 %
Double Excitation Contribution : 7.5701 %
||T1||/||T2|| : 3.4943
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 | | 0.616535 |
| 2 2 | 1 1 | 82 | | 0.453215 |
| 3 3 | 1 1 | 97 | | 0.453215 |
| 5 5 | 1 2 | 140 | | -0.196825 |
| 6 6 | 1 1 | 168 | | -0.213265 |
| 7 7 | 1 1 | 183 | | -0.213265 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 2 1 3 3 | 58 57 | 47725 | 0.065387 |
| 6 5 2 1 | 1 1 1 3 | 85 57 | 49642 | -0.060902 |
| 7 5 3 1 | 1 1 1 3 | 100 57 | 51022 | -0.060902 |
| 2 5 6 1 | 1 1 1 3 | 169 57 | 60268 | 0.119495 |
| 3 5 7 1 | 1 1 1 3 | 184 57 | 62908 | 0.119495 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.192281
Printed all double excitations greater than 0.055028
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.9592 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3932 %
Double Excitation Contribution : 6.6068 %
||T1||/||T2|| : 3.7598
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 | | 0.702544 |
| 2 2 | 1 1 | 82 | | -0.306411 |
| 3 3 | 1 1 | 97 | | -0.306411 |
| 6 6 | 1 1 | 168 | | 0.324577 |
| 7 7 | 1 1 | 183 | | 0.324577 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 2 1 3 3 | 58 57 | 47725 | 0.060248 |
| 6 5 2 1 | 1 1 1 3 | 85 57 | 49642 | 0.077578 |
| 7 5 3 1 | 1 1 1 3 | 100 57 | 51022 | 0.077578 |
| 2 5 6 1 | 1 1 1 3 | 169 57 | 60268 | -0.088366 |
| 3 5 7 1 | 1 1 1 3 | 184 57 | 62908 | -0.088366 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.193280
Printed all double excitations greater than 0.051407
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 184653
Converging for 1 roots.
Start vector guessed from diagonal
... selected element no. 55
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8127822346 22.1169296656
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.604189354324348
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.1169 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2711 %
Double Excitation Contribution (+/-): 0.7031 % / 1.0258 %
||T1||/||T2|| : 7.5392
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 | | 0.590836 |
| 3 3 | 1 1 | 97 | | 0.590836 |
| 5 5 | 1 2 | 140 | | 0.277266 |
| 6 6 | 1 1 | 168 | | 0.301258 |
| 7 7 | 1 1 | 183 | | 0.301258 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 3 | 111 31 | (+) 25639 | -0.040858 |
| 5 3 7 1 | 1 1 1 3 | 119 31 | (+) 37286 | -0.040858 |
| 2 5 6 1 | 1 1 1 3 | 169 57 | (-) 60268 | -0.053838 |
| 3 5 7 1 | 1 1 1 3 | 184 57 | (-) 62908 | -0.053838 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.198264
Printed all double excitations greater than 0.026298
*******************************************************************************
--------------------------
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.112
Start vector guessed from diagonal
... selected element no. 46
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1267348368 3.4486303380
2 0.7443256207 20.2541304413
3 0.7627993665 20.7568266357
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.290236752120023
@@ 2 2 -198.672645968287981
@@ 2 3 -198.654172222503746
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4486 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4313 %
Double Excitation Contribution : 5.5687 %
||T1||/||T2|| : 4.1179
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 | | 0.962340 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | 0.170805 |
| 5 5 2 1 | 17 6 1 3 | 62 62 | 52330 | -0.047653 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.194352
Printed all double excitations greater than 0.047196
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.2541 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4311 %
Double Excitation Contribution : 8.5689 %
||T1||/||T2|| : 3.2665
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 | | 0.932528 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 2 7 1 3 | 113 63 | 52527 | 0.174264 |
| 1 1 6 5 | 24 10 1 2 | 135 151 | 65397 | 0.111290 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9552
Printed all single excitations greater than 0.191239
Printed all double excitations greater than 0.058545
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.7568 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9198 %
Double Excitation Contribution : 7.0802 %
||T1||/||T2|| : 3.6227
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 | | 0.935884 |
| 5 6 | 2 1 | 112 | | -0.210669 |
+-----------------------------------------------------------------------------+
| 2 1 5 5 | 5 11 2 2 | 101 152 | 65509 | -0.057542 |
| 1 1 6 5 | 24 10 1 2 | 135 151 | 65397 | 0.181699 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.192790
Printed all double excitations greater than 0.053217
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 173886
Converging for 1 roots.
Start vector guessed from diagonal
... selected element no.111
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0856420514 2.3304387651
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.331329537557963
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.3304 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5151 %
Double Excitation Contribution (+/-): 0.3223 % / 1.1626 %
||T1||/||T2|| : 8.1451
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 | | 0.980543 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 7 2 3 | 27 63 | (-) 52441 | 0.027209 |
| 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | -0.071579 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.198510
Printed all double excitations greater than 0.024372
*******************************************************************************
--------------------------
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.120
Start vector guessed from diagonal
... selected element no. 54
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1267348368 3.4486303380
2 0.7443256207 20.2541304413
3 0.7627993665 20.7568266357
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.290236752120052
@@ 3 2 -198.672645968287981
@@ 3 3 -198.654172222503774
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4486 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4313 %
Double Excitation Contribution : 5.5687 %
||T1||/||T2|| : 4.1179
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 | | 0.962340 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | 0.170805 |
| 7 5 1 1 | 10 17 3 3 | 40 73 | 53914 | -0.047653 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.194352
Printed all double excitations greater than 0.047196
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.2541 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4311 %
Double Excitation Contribution : 8.5689 %
||T1||/||T2|| : 3.2665
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 | | 0.932528 |
+-----------------------------------------------------------------------------+
| 3 5 5 1 | 10 18 1 3 | 91 74 | 54111 | 0.174264 |
| 4 1 6 5 | 2 21 1 2 | 113 162 | 66981 | 0.111290 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9552
Printed all single excitations greater than 0.191239
Printed all double excitations greater than 0.058545
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.7568 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9198 %
Double Excitation Contribution : 7.0802 %
||T1||/||T2|| : 3.6227
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 | | 0.935884 |
| 5 7 | 2 1 | 120 | | -0.210669 |
+-----------------------------------------------------------------------------+
| 3 1 5 5 | 13 22 1 2 | 94 163 | 67108 | -0.057542 |
| 4 1 6 5 | 2 21 1 2 | 113 162 | 66981 | 0.181699 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.192790
Printed all double excitations greater than 0.053217
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 173886
Converging for 1 roots.
Start vector guessed from diagonal
... selected element no.119
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0856420514 2.3304387651
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.331329537557991
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.3304 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5151 %
Double Excitation Contribution (+/-): 0.3223 % / 1.1626 %
||T1||/||T2|| : 8.1451
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 | | 0.980543 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | -0.071579 |
| 7 5 1 1 | 5 18 2 3 | 20 74 | (-) 54040 | 0.027209 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.198510
Printed all double excitations greater than 0.024372
*******************************************************************************
--------------------------
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. 25
Start vector guessed from diagonal
... selected element no. 40
Start vector guessed from diagonal
... selected element no. 86
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8597473678 23.3949159480
2 0.8611872436 23.4340969622
3 0.8985388374 24.4504855321
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.557224221181599
@@ 4 2 -198.555784345361388
@@ 4 3 -198.518432751556873
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.3949 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8495 %
Double Excitation Contribution : 8.1505 %
||T1||/||T2|| : 3.3570
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 | | 0.676239 |
| 3 2 | 1 1 | 25 | | 0.676277 |
+-----------------------------------------------------------------------------+
| 8 1 1 5 | 1 26 3 1 | 17 140 | 76249 | 0.145171 |
| 2 2 7 6 | 2 1 1 1 | 87 169 | 79219 | 0.145163 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.191676
Printed all double excitations greater than 0.057098
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.4341 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2281 %
Double Excitation Contribution : 7.7719 %
||T1||/||T2|| : 3.4448
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 | | 0.677663 |
| 3 2 | 1 1 | 25 | | -0.677661 |
+-----------------------------------------------------------------------------+
| 8 1 1 5 | 1 26 3 1 | 17 140 | 76249 | -0.143880 |
| 2 2 7 6 | 2 1 1 1 | 87 169 | 79219 | 0.143880 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.192071
Printed all double excitations greater than 0.055756
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.4505 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2889 %
Double Excitation Contribution : 6.7111 %
||T1||/||T2|| : 3.7284
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 | | 0.679175 |
| 7 6 | 1 1 | 71 | | 0.679533 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 21 2 2 | 9 49 | 67141 | 0.119933 |
| 3 5 6 1 | 9 22 1 3 | 79 78 | 70111 | 0.119866 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.193172
Printed all double excitations greater than 0.051812
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 164364
Converging for 1 roots.
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 0.8445234377 22.9806517369
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.572448151281606
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.9807 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4724 %
Double Excitation Contribution (+/-): 0.9636 % / 1.5639 %
||T1||/||T2|| : 6.2100
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 | | 0.675636 |
| 3 2 | 1 1 | 25 | | 0.675653 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 3 | 111 31 | (+) 4491 | -0.058545 |
| 3 5 1 6 | 1 9 3 1 | 31 119 | (+) 17259 | -0.058544 |
| 8 1 1 5 | 1 26 3 1 | 17 140 | (-) 76249 | -0.064694 |
| 2 2 7 6 | 2 1 1 1 | 87 169 | (-) 79219 | -0.064693 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9634
Printed all single excitations greater than 0.197456
Printed all double excitations greater than 0.031797
*******************************************************************************
--------------------------
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.184
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4985212506 13.5654532858
2 0.7754960840 21.1023218942
3 0.8289879110 22.5579085513
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.918450338396752
@@ 5 2 -198.641475504987227
@@ 5 3 -198.587983677968367
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.5655 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5362 %
Double Excitation Contribution : 3.4638 %
||T1||/||T2|| : 5.2792
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 | | 0.237739 |
| 3 7 | 1 1 | 184 | | 0.237739 |
| 5 1 | 1 3 | 57 | | 0.903039 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 28 3 3 3 | 84 57 | 11172 | 0.074957 |
| 7 1 3 1 | 13 2 1 2 | 112 29 | 5656 | 0.047068 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.196506
Printed all double excitations greater than 0.037223
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.1023 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3439 %
Double Excitation Contribution : 6.6561 %
||T1||/||T2|| : 3.7448
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 | | -0.681669 |
| 3 7 | 1 1 | 184 | | 0.681669 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 26 3 1 3 | 26 57 | 11114 | -0.121830 |
| 5 1 1 1 | 13 3 2 3 | 41 57 | 11129 | 0.121830 |
| 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | 0.073115 |
| 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | -0.073115 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.193229
Printed all double excitations greater than 0.051599
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.5579 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9095 %
Double Excitation Contribution : 8.0905 %
||T1||/||T2|| : 3.3705
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 | | 0.594157 |
| 3 7 | 1 1 | 184 | | 0.594156 |
| 5 1 | 1 3 | 57 | | -0.252028 |
| 5 1 | 2 3 | 58 | | -0.304482 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 26 3 1 3 | 26 57 | 11114 | 0.130475 |
| 5 1 1 1 | 13 3 2 3 | 41 57 | 11129 | 0.130476 |
| 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | -0.068446 |
| 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | -0.068444 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9517
Printed all single excitations greater than 0.191739
Printed all double excitations greater than 0.056888
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 183474
Converging for 1 roots.
Start vector guessed from diagonal
... selected element no. 57
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1817198436 4.9448484831
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -199.235251745346005
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9448 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5107 %
Double Excitation Contribution (+/-): 0.1238 % / 0.3655 %
||T1||/||T2|| : 14.2615
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 | | 0.981453 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 28 3 3 3 | 84 57 | (-) 11172 | 0.014115 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.199510
Printed all double excitations greater than 0.013989
*******************************************************************************
--------------------------
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.112
Start vector guessed from diagonal
... selected element no. 47
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2180318667 5.9329488949
2 0.6719323167 18.2842084340
3 0.8299407975 22.5838379132
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.198939722253698
@@ 6 2 -198.745039272211613
@@ 6 3 -198.587030791422364
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9329 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9275 %
Double Excitation Contribution : 7.0725 %
||T1||/||T2|| : 3.6248
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 | | 0.955259 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 3 13 1 3 | 117 43 | 8433 | -0.053592 |
| 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | 0.202218 |
| 6 5 2 6 | 3 15 1 1 | 87 125 | 24639 | -0.056553 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.192798
Printed all double excitations greater than 0.053188
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2842 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0744 %
Double Excitation Contribution : 6.9256 %
||T1||/||T2|| : 3.6660
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 | | 0.956938 |
+-----------------------------------------------------------------------------+
| 7 2 3 1 | 5 12 1 3 | 104 42 | 8222 | 0.169893 |
| 2 2 6 1 | 2 12 1 3 | 170 42 | 8288 | 0.057459 |
| 5 5 1 6 | 22 15 1 1 | 22 125 | 24574 | -0.062057 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.192950
Printed all double excitations greater than 0.052633
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.5838 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5109 %
Double Excitation Contribution : 8.4891 %
||T1||/||T2|| : 3.2833
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 | | 0.946995 |
+-----------------------------------------------------------------------------+
| 7 2 3 1 | 5 12 1 3 | 104 42 | 8222 | 0.069093 |
| 1 2 5 1 | 4 13 1 3 | 118 43 | 8434 | -0.059489 |
| 2 2 6 1 | 2 12 1 3 | 170 42 | 8288 | 0.191963 |
| 6 5 2 6 | 4 15 1 1 | 88 125 | 24640 | -0.058558 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.191323
Printed all double excitations greater than 0.058272
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 173886
Converging for 1 roots.
Start vector guessed from diagonal
... selected element no. 46
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1874380505 5.1004488089
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.229533538412198
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1004 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2958 %
Double Excitation Contribution (+/-): 0.3117 % / 1.3925 %
||T1||/||T2|| : 7.5947
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 | | 0.980185 |
+-----------------------------------------------------------------------------+
| 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | 0.082902 |
| 6 5 2 6 | 3 15 1 1 | 87 125 | (-) 24639 | -0.028184 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.198288
Printed all double excitations greater than 0.026109
*******************************************************************************
--------------------------
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.120
Start vector guessed from diagonal
... selected element no. 55
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2180318667 5.9329488949
2 0.6719323167 18.2842084340
3 0.8299407975 22.5838379132
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.198939722253726
@@ 7 2 -198.745039272211642
@@ 7 3 -198.587030791422364
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9329 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9275 %
Double Excitation Contribution : 7.0725 %
||T1||/||T2|| : 3.6248
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 | | 0.955259 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 11 13 1 3 | 125 43 | 8441 | -0.053592 |
| 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | 0.202218 |
| 7 5 3 7 | 8 18 1 1 | 107 136 | 26837 | -0.056553 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.192798
Printed all double excitations greater than 0.053188
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2842 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0744 %
Double Excitation Contribution : 6.9256 %
||T1||/||T2|| : 3.6660
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 | | 0.956938 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 13 12 1 3 | 112 42 | 8230 | 0.169893 |
| 2 3 6 1 | 10 12 1 3 | 178 42 | 8296 | 0.057459 |
| 5 5 1 7 | 14 18 2 1 | 42 136 | 26772 | -0.062057 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.192950
Printed all double excitations greater than 0.052633
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.5838 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5109 %
Double Excitation Contribution : 8.4891 %
||T1||/||T2|| : 3.2833
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 | | 0.946995 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 13 12 1 3 | 112 42 | 8230 | 0.069093 |
| 1 3 5 1 | 12 13 1 3 | 126 43 | 8442 | -0.059489 |
| 2 3 6 1 | 10 12 1 3 | 178 42 | 8296 | 0.191963 |
| 7 5 3 7 | 9 18 1 1 | 108 136 | 26838 | -0.058558 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.191323
Printed all double excitations greater than 0.058272
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 173886
Converging for 1 roots.
Start vector guessed from diagonal
... selected element no. 54
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1874380505 5.1004488089
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.229533538412198
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1004 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2958 %
Double Excitation Contribution (+/-): 0.3117 % / 1.3925 %
||T1||/||T2|| : 7.5947
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 | | 0.980185 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | 0.082902 |
| 7 5 3 7 | 8 18 1 1 | 107 136 | (-) 26837 | -0.028184 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.198288
Printed all double excitations greater than 0.026109
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 82232
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 71
Start vector guessed from diagonal
... selected element no. 86
Start vector guessed from diagonal
... selected element no. 40
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7754960581 21.1023211904
2 0.7769677742 21.1423686222
3 0.9816595639 26.7123155557
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.641475530851466
@@ 8 2 -198.640003814766601
@@ 8 3 -198.435312025091406
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.1023 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3439 %
Double Excitation Contribution : 6.6561 %
||T1||/||T2|| : 3.7448
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 | | 0.681662 |
| 3 6 | 1 1 | 71 | | 0.681676 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 25 5 3 1 | 81 29 | 5625 | 0.121831 |
| 6 3 2 2 | 12 5 1 1 | 96 29 | 5640 | 0.121829 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.193229
Printed all double excitations greater than 0.051599
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.1424 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5105 %
Double Excitation Contribution : 6.4895 %
||T1||/||T2|| : 3.7960
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 | | 0.682101 |
| 3 6 | 1 1 | 71 | | -0.682100 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 25 5 3 1 | 81 29 | 5625 | -0.121891 |
| 6 3 2 2 | 12 5 1 1 | 96 29 | 5640 | 0.121891 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.193402
Printed all double excitations greater than 0.050949
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.7123 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8268 %
Double Excitation Contribution : 8.1732 %
||T1||/||T2|| : 3.3519
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 | | 0.675833 |
| 7 2 | 1 1 | 25 | | 0.676214 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 13 5 1 1 | 127 29 | 5671 | 0.143607 |
| 1 3 5 2 | 1 5 2 1 | 142 29 | 5686 | 0.143518 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.191653
Printed all double excitations greater than 0.057178
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 164364
Converging for 1 roots.
Start vector guessed from diagonal
... selected element no. 71
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7630406843 20.7633932273
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.653930904693198
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.7634 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4789 %
Double Excitation Contribution (+/-): 0.9801 % / 1.5411 %
||T1||/||T2|| : 6.2181
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 | | 0.694236 |
| 3 6 | 1 1 | 71 | | 0.694259 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 25 5 3 1 | 81 29 | (-) 5625 | 0.060223 |
| 6 3 2 2 | 12 5 1 1 | 96 29 | (-) 5640 | 0.060221 |
| 6 4 1 2 | 1 1 3 1 | 31 46 | (+) 26401 | -0.055528 |
| 7 1 1 2 | 1 9 3 1 | 31 54 | (+) 48885 | -0.055525 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.197463
Printed all double excitations greater than 0.031756
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 : -199.4169715889568408
Iter. 1: Coupled cluster CCSD energy : -199.3885355330997697
Iter. 2: Coupled cluster CCSD energy : -199.3992577060747635
Iter. 3: Coupled cluster CCSD energy : -199.4043943834453216
Iter. 4: Coupled cluster CCSD energy : -199.4047918944538367
Iter. 5: Coupled cluster CCSD energy : -199.4048978852488858
Iter. 6: Coupled cluster CCSD energy : -199.4049021029315441
Iter. 7: Coupled cluster CCSD energy : -199.4048894029604924
Iter. 8: Coupled cluster CCSD energy : -199.4048830455858194
Iter. 9: Coupled cluster CCSD energy : -199.4048804751598141
Iter. 10: Coupled cluster CCSD energy : -199.4048801259019967
Iter. 11: Coupled cluster CCSD energy : -199.4048796456983155
Iter. 12: Coupled cluster CCSD energy : -199.4048797041781427
Iter. 13: Coupled cluster CCSD energy : -199.4048797177649988
Iter. 14: Coupled cluster CCSD energy : -199.4048797108107465
CCSD energy converged to within 0.10D-07 is -199.404879710811
Final 2-norm of the CC vector function: 2.59773244D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.7450904292
Total RSTAR energy: -199.4169715890
Total CCSD energy: -199.4048797108
+--------------------------------------------+
! 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 0.4069328219 11.0732053657
2 0.4115375526 11.1985064617
3 0.7822248653 21.2854213474
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.997946888861719
@@ 1 2 -198.993342158169554
@@ 1 3 -198.622654845543536
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0732 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1744 %
Double Excitation Contribution : 99.8256 %
||T1||/||T2|| : 0.0418
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 | | 0.017437 |
| 3 3 | 1 1 | 97 | | -0.017437 |
| 6 6 | 1 1 | 168 | | -0.021240 |
| 7 7 | 1 1 | 183 | | 0.021240 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | -0.573894 |
| 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | 0.573894 |
| 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | 0.368443 |
| 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | -0.368443 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.008353
Printed all double excitations greater than 0.199825
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1985 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2942 %
Double Excitation Contribution : 99.7058 %
||T1||/||T2|| : 0.0543
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 | | 0.017910 |
| 3 3 | 1 1 | 97 | | 0.017910 |
| 5 5 | 1 2 | 140 | | 0.032947 |
| 6 6 | 1 1 | 168 | | -0.021681 |
| 7 7 | 1 1 | 183 | | -0.021681 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | -0.566363 |
| 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | -0.566363 |
| 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | 0.378705 |
| 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | 0.378705 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.010847
Printed all double excitations greater than 0.199706
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.2854 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 36.6702 %
Double Excitation Contribution : 63.3298 %
||T1||/||T2|| : 0.7609
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 140 | | 0.565226 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 3 | 57 57 | 47668 | 0.698795 |
| 5 5 1 1 | 2 1 3 3 | 58 57 | 47725 | -0.163734 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9136
Printed all single excitations greater than 0.121112
Printed all double excitations greater than 0.159160
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 184653
Converging for 1 roots.
Vector nr. 4 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 0.8145541697 22.1651464705
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.590325541149241
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.1651 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3726 %
Double Excitation Contribution (+/-): 0.3671 % / 1.2603 %
||T1||/||T2|| : 7.7747
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 | | 0.517766 |
| 3 3 | 1 1 | 97 | | 0.517766 |
| 5 5 | 1 2 | 140 | | 0.414291 |
| 6 6 | 1 1 | 168 | | 0.351851 |
| 7 7 | 1 1 | 183 | | 0.351851 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 57 29 | (-) 47640 | 0.031443 |
| 2 5 6 1 | 1 1 1 3 | 169 57 | (-) 60268 | -0.047932 |
| 3 5 7 1 | 1 1 1 3 | 184 57 | (-) 62908 | -0.047932 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.198366
Printed all double excitations greater than 0.025514
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 87016
Converging for 3 roots.
Vector nr. 5 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 7 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 0.1206571790 3.2832488544
2 0.7667037211 20.8630695288
3 0.7932496271 21.5854203783
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.284222531849508
@@ 2 2 -198.638175989755922
@@ 2 3 -198.611630083677426
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2832 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3929 %
Double Excitation Contribution : 8.6071 %
||T1||/||T2|| : 3.2586
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 | | 0.945934 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | 0.243980 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.191199
Printed all double excitations greater than 0.058676
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.8631 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8135 %
Double Excitation Contribution : 5.1865 %
||T1||/||T2|| : 4.2756
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 | | -0.473190 |
| 5 6 | 2 1 | 112 | | 0.842154 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | 0.051575 |
| 1 5 6 1 | 2 7 1 3 | 113 63 | 52527 | 0.091434 |
| 1 5 6 1 | 3 7 1 3 | 114 63 | 52528 | -0.046355 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.194744
Printed all double excitations greater than 0.045548
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.5854 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 30.3660 %
Double Excitation Contribution : 69.6340 %
||T1||/||T2|| : 0.6604
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 | | -0.471557 |
| 1 2 | 2 1 | 47 | | 0.172816 |
| 5 6 | 1 1 | 111 | | 0.188230 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | -0.787067 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9524
Printed all single excitations greater than 0.110211
Printed all double excitations greater than 0.166894
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 173886
Converging for 1 roots.
Vector nr. 8 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 0.0815788176 2.2198725504
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.323300893162013
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.2199 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1383 %
Double Excitation Contribution (+/-): 0.1895 % / 1.6723 %
||T1||/||T2|| : 7.2605
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 | | 0.977543 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 7 2 3 | 27 63 | (-) 52441 | 0.029350 |
| 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | -0.097711 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.198130
Printed all double excitations greater than 0.027289
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 87016
Converging for 3 roots.
Vector nr. 9 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 10 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 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 0.1206571790 3.2832488544
2 0.7667037211 20.8630695288
3 0.7932496271 21.5854203783
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.284222531849537
@@ 3 2 -198.638175989755950
@@ 3 3 -198.611630083677426
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2832 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3929 %
Double Excitation Contribution : 8.6071 %
||T1||/||T2|| : 3.2586
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 | | 0.945934 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | 0.243980 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.191199
Printed all double excitations greater than 0.058676
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.8631 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8135 %
Double Excitation Contribution : 5.1865 %
||T1||/||T2|| : 4.2756
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 | | -0.473190 |
| 5 7 | 2 1 | 120 | | 0.842154 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | 0.051575 |
| 3 5 5 1 | 10 18 1 3 | 91 74 | 54111 | 0.091434 |
| 3 5 5 1 | 11 18 1 3 | 92 74 | 54112 | -0.046355 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.194744
Printed all double excitations greater than 0.045548
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.5854 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 30.3660 %
Double Excitation Contribution : 69.6340 %
||T1||/||T2|| : 0.6604
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 | | -0.471557 |
| 1 3 | 2 1 | 55 | | 0.172816 |
| 5 7 | 1 1 | 119 | | 0.188230 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | -0.787067 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9524
Printed all single excitations greater than 0.110211
Printed all double excitations greater than 0.166894
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 173886
Converging for 1 roots.
Vector nr. 12 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 0.0815788176 2.2198725504
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.323300893162013
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.2199 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1383 %
Double Excitation Contribution (+/-): 0.1895 % / 1.6723 %
||T1||/||T2|| : 7.2605
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 | | 0.977543 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | -0.097711 |
| 7 5 1 1 | 5 18 2 3 | 20 74 | (-) 54040 | 0.029350 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.198130
Printed all double excitations greater than 0.027289
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 82232
Converging for 3 roots.
Vector nr. 13 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 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 0.4069343582 11.0732471699
2 0.8764211698 23.8486331820
3 0.8800374317 23.9470366737
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.997945352585702
@@ 4 2 -198.528458540980751
@@ 4 3 -198.524842279091359
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0732 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0903 %
Double Excitation Contribution : 99.9097 %
||T1||/||T2|| : 0.0301
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.012547 |
| 3 2 | 1 1 | 25 | | 0.012547 |
| 6 7 | 1 1 | 86 | | -0.015279 |
| 7 6 | 1 1 | 71 | | -0.015279 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | -0.825952 |
| 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | 0.530257 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.006010
Printed all double excitations greater than 0.199910
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.8486 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.5655 %
Double Excitation Contribution : 12.4345 %
||T1||/||T2|| : 2.6537
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 | | 0.598590 |
| 3 2 | 1 1 | 25 | | 0.598590 |
| 6 7 | 1 1 | 86 | | 0.278311 |
| 7 6 | 1 1 | 71 | | 0.278311 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | 0.138428 |
| 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | 0.205652 |
| 8 1 1 5 | 1 26 3 1 | 17 140 | 76249 | 0.102231 |
| 2 2 7 6 | 2 1 1 1 | 87 169 | 79219 | 0.102231 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.187153
Printed all double excitations greater than 0.070525
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.9470 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3299 %
Double Excitation Contribution : 5.6701 %
||T1||/||T2|| : 4.0788
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 | | 0.619731 |
| 3 2 | 1 1 | 25 | | -0.619731 |
| 6 7 | 1 1 | 86 | | 0.291563 |
| 7 6 | 1 1 | 71 | | -0.291563 |
+-----------------------------------------------------------------------------+
| 8 1 1 5 | 1 26 3 1 | 17 140 | 76249 | -0.108139 |
| 2 2 7 6 | 2 1 1 1 | 87 169 | 79219 | 0.108139 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.194247
Printed all double excitations greater than 0.047624
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 164364
Converging for 1 roots.
Vector nr. 16 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 0.3991790302 10.8622139597
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -199.005700680596874
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8622 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3402 %
Double Excitation Contribution (+/-): 0.0987 % / 99.5612 %
||T1||/||T2|| : 0.0584
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 | | -0.022351 |
| 3 2 | 1 1 | 25 | | 0.022351 |
| 6 7 | 1 1 | 86 | | 0.030931 |
| 7 6 | 1 1 | 71 | | -0.030934 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | -0.846652 |
| 8 5 2 2 | 1 9 1 1 | 46 54 | (-) 48800 | 0.492270 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.011665
Printed all double excitations greater than 0.199660
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 91836
Converging for 3 roots.
Vector nr. 17 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 19 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 0.4959511672 13.4955177605
2 0.7980684839 21.7165481400
3 0.8640251024 23.5113190282
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.908928543593021
@@ 5 2 -198.606811226956950
@@ 5 3 -198.540854608420858
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4955 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5680 %
Double Excitation Contribution : 5.4320 %
||T1||/||T2|| : 4.1725
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 | | 0.228740 |
| 3 7 | 1 1 | 184 | | 0.228740 |
| 5 1 | 1 3 | 57 | | 0.894584 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 28 3 3 3 | 84 57 | 11172 | 0.108174 |
| 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | 0.076562 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | 0.076562 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9635
Printed all single excitations greater than 0.194492
Printed all double excitations greater than 0.046613
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.7165 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0620 %
Double Excitation Contribution : 5.9380 %
||T1||/||T2|| : 3.9800
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 | | -0.679322 |
| 3 7 | 1 1 | 184 | | 0.679322 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 26 3 1 3 | 26 57 | 11114 | -0.103012 |
| 5 1 1 1 | 13 3 2 3 | 41 57 | 11129 | 0.103012 |
| 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | 0.061620 |
| 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | -0.061620 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.193971
Printed all double excitations greater than 0.048736
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.5113 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.6998 %
Double Excitation Contribution : 10.3002 %
||T1||/||T2|| : 2.9510
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 | | 0.551082 |
| 3 7 | 1 1 | 184 | | 0.551082 |
| 5 1 | 1 3 | 57 | | -0.229666 |
| 5 1 | 2 3 | 58 | | -0.434424 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 26 3 1 3 | 26 57 | 11114 | 0.101294 |
| 5 1 1 1 | 13 3 2 3 | 41 57 | 11129 | 0.101294 |
| 5 1 1 1 | 28 3 3 3 | 84 57 | 11172 | -0.091764 |
| 3 1 7 1 | 14 2 1 3 | 197 56 | 11087 | -0.088165 |
| 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | 0.110614 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | 0.110614 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9540
Printed all single excitations greater than 0.189420
Printed all double excitations greater than 0.064188
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 183474
Converging for 1 roots.
Vector nr. 20 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 0.1636357365 4.4527548972
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -199.241243974279712
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4528 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4714 %
Double Excitation Contribution (+/-): 0.1121 % / 0.4164 %
||T1||/||T2|| : 13.7183
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 | | 0.980832 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 5545 | -0.003168 |
| 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 5571 | -0.008273 |
| 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 5572 | 0.009290 |
| 5 1 1 1 | 2 2 2 2 | 30 29 | (-) 5574 | 0.007067 |
| 5 1 1 1 | 3 2 2 2 | 31 29 | (-) 5575 | -0.009562 |
| 5 1 1 1 | 4 2 2 2 | 32 29 | (-) 5576 | -0.003330 |
| 5 1 1 1 | 9 2 2 2 | 37 29 | (-) 5581 | 0.005511 |
| 5 1 1 1 | 10 2 2 2 | 38 29 | (-) 5582 | -0.004745 |
| 5 1 1 1 | 27 2 2 2 | 55 29 | (-) 5599 | 0.007995 |
| 5 1 1 1 | 4 2 3 2 | 60 29 | (-) 5604 | -0.003634 |
| 5 1 1 1 | 14 2 3 2 | 70 29 | (-) 5614 | 0.007995 |
| 5 1 1 1 | 19 2 3 2 | 75 29 | (-) 5619 | -0.003634 |
| 5 1 1 1 | 2 3 1 3 | 2 57 | (-) 11090 | 0.010775 |
| 5 1 1 1 | 3 3 1 3 | 3 57 | (-) 11091 | -0.003293 |
| 5 1 1 1 | 4 3 1 3 | 4 57 | (-) 11092 | 0.008514 |
| 5 1 1 1 | 28 3 3 3 | 84 57 | (-) 11172 | 0.010249 |
| 5 1 1 1 | 1 4 1 3 | 1 58 | (-) 11287 | -0.004135 |
| 5 1 1 1 | 25 4 1 3 | 25 58 | (-) 11311 | 0.004604 |
| 5 1 1 1 | 27 4 1 3 | 27 58 | (-) 11313 | 0.002950 |
| 5 1 1 1 | 12 4 2 3 | 40 58 | (-) 11326 | 0.004604 |
| 5 1 1 1 | 14 4 2 3 | 42 58 | (-) 11328 | 0.002950 |
| 5 1 1 1 | 27 4 3 3 | 83 58 | (-) 11369 | -0.007686 |
| 5 1 1 1 | 28 4 3 3 | 84 58 | (-) 11370 | 0.003934 |
| 5 1 1 1 | 26 5 3 3 | 82 59 | (-) 11566 | -0.009318 |
| 5 1 1 1 | 23 8 3 3 | 79 62 | (-) 12157 | 0.010844 |
| 5 1 1 1 | 22 9 3 3 | 78 63 | (-) 12354 | -0.004121 |
| 5 1 1 1 | 18 13 3 3 | 74 67 | (-) 13142 | 0.006296 |
| 5 1 1 1 | 17 14 3 3 | 73 68 | (-) 13339 | 0.004034 |
| 6 1 2 1 | 1 3 1 3 | 85 57 | (+) 11173 | 0.004191 |
| 7 1 3 1 | 13 2 1 2 | 112 29 | (-) 5656 | -0.005457 |
| 7 1 3 1 | 14 2 1 2 | 113 29 | (-) 5657 | 0.003782 |
| 7 1 3 1 | 13 3 1 3 | 112 57 | (-) 11200 | -0.003176 |
| 7 1 3 1 | 14 3 1 3 | 113 57 | (-) 11201 | -0.002917 |
| 7 1 3 1 | 12 4 1 3 | 111 58 | (+) 11397 | -0.003765 |
| 7 1 3 1 | 12 4 1 3 | 111 58 | (-) 11397 | 0.004746 |
| 7 1 3 1 | 9 7 1 3 | 108 61 | (-) 11988 | 0.003078 |
| 1 1 5 1 | 27 2 1 2 | 141 29 | (+) 5685 | 0.003340 |
| 1 1 5 1 | 27 2 1 2 | 141 29 | (-) 5685 | -0.005535 |
| 1 1 5 1 | 3 2 2 2 | 144 29 | (-) 5688 | 0.003167 |
| 1 1 5 1 | 15 2 2 2 | 156 29 | (+) 5700 | 0.003340 |
| 1 1 5 1 | 15 2 2 2 | 156 29 | (-) 5700 | -0.005535 |
| 1 1 5 1 | 18 2 2 2 | 159 29 | (-) 5703 | 0.003167 |
| 1 1 5 1 | 13 3 1 3 | 127 57 | (-) 11215 | -0.003176 |
| 1 1 5 1 | 14 3 1 3 | 128 57 | (-) 11216 | -0.002917 |
| 1 1 5 1 | 12 4 1 3 | 126 58 | (+) 11412 | -0.003765 |
| 1 1 5 1 | 12 4 1 3 | 126 58 | (-) 11412 | 0.004746 |
| 1 1 5 1 | 9 7 1 3 | 123 61 | (-) 12003 | 0.003078 |
| 2 1 6 1 | 5 2 1 3 | 173 56 | (+) 11063 | 0.004097 |
| 2 1 6 1 | 1 3 1 3 | 169 57 | (-) 11257 | -0.002940 |
| 3 1 7 1 | 15 2 1 3 | 198 56 | (-) 11088 | -0.007229 |
| 5 2 1 2 | 27 5 2 1 | 55 86 | (-) 16885 | 0.003822 |
| 5 2 1 2 | 26 6 2 1 | 54 87 | (-) 17082 | 0.003380 |
| 2 2 6 2 | 2 3 1 1 | 170 84 | (-) 16604 | 0.003550 |
| 2 2 6 2 | 6 3 1 1 | 174 84 | (+) 16608 | -0.003268 |
| 2 2 6 2 | 6 3 1 1 | 174 84 | (-) 16608 | -0.004253 |
| 2 2 6 2 | 4 5 1 1 | 172 86 | (-) 17002 | 0.003089 |
| 5 3 1 3 | 12 5 2 1 | 40 101 | (-) 19840 | 0.003822 |
| 5 3 1 3 | 11 6 2 1 | 39 102 | (-) 20037 | 0.003380 |
| 1 3 5 3 | 14 3 2 1 | 155 99 | (-) 19559 | 0.003550 |
| 1 3 5 3 | 18 3 2 1 | 159 99 | (+) 19563 | -0.003268 |
| 1 3 5 3 | 18 3 2 1 | 159 99 | (-) 19563 | -0.004253 |
| 1 3 5 3 | 16 5 2 1 | 157 101 | (-) 19957 | 0.003089 |
| 7 5 3 5 | 14 6 1 2 | 113 145 | (-) 28625 | 0.003035 |
| 1 5 5 5 | 3 2 1 2 | 117 141 | (-) 27837 | 0.003866 |
| 3 5 7 5 | 14 2 1 2 | 197 141 | (-) 27917 | 0.003870 |
| 5 6 1 6 | 28 3 3 1 | 84 170 | (-) 33546 | 0.003144 |
| 6 6 2 6 | 2 1 1 1 | 86 168 | (+) 33152 | 0.003151 |
| 6 6 2 6 | 2 1 1 1 | 86 168 | (-) 33152 | 0.004478 |
| 6 6 2 6 | 4 1 1 1 | 88 168 | (-) 33154 | -0.003461 |
| 6 6 2 6 | 6 1 1 1 | 90 168 | (+) 33156 | -0.004229 |
| 6 6 2 6 | 6 1 1 1 | 90 168 | (-) 33156 | -0.005646 |
| 6 6 2 6 | 3 2 1 1 | 87 169 | (+) 33351 | -0.003622 |
| 6 6 2 6 | 4 3 1 1 | 88 170 | (+) 33550 | -0.003438 |
| 6 6 2 6 | 4 3 1 1 | 88 170 | (-) 33550 | -0.004436 |
| 1 6 5 6 | 23 7 2 1 | 164 174 | (-) 34418 | 0.003964 |
| 2 6 6 6 | 2 1 1 1 | 170 168 | (-) 33236 | -0.005167 |
| 2 6 6 6 | 1 2 1 1 | 169 169 | (-) 33433 | -0.008047 |
| 5 7 1 7 | 15 1 3 1 | 71 183 | (+) 36107 | 0.003151 |
| 5 7 1 7 | 15 1 3 1 | 71 183 | (-) 36107 | 0.004478 |
| 5 7 1 7 | 17 1 3 1 | 73 183 | (-) 36109 | -0.003461 |
| 5 7 1 7 | 19 1 3 1 | 75 183 | (+) 36111 | -0.004229 |
| 5 7 1 7 | 19 1 3 1 | 75 183 | (-) 36111 | -0.005646 |
| 5 7 1 7 | 16 2 3 1 | 72 184 | (+) 36306 | -0.003622 |
| 5 7 1 7 | 13 3 3 1 | 69 185 | (-) 36501 | 0.003144 |
| 5 7 1 7 | 17 3 3 1 | 73 185 | (+) 36505 | -0.003438 |
| 5 7 1 7 | 17 3 3 1 | 73 185 | (-) 36505 | -0.004436 |
| 1 7 5 7 | 14 1 2 1 | 155 183 | (-) 36191 | -0.005167 |
| 1 7 5 7 | 13 2 2 1 | 154 184 | (-) 36388 | -0.008047 |
| 1 7 5 7 | 8 7 2 1 | 149 189 | (-) 37373 | 0.003964 |
| 2 2 5 1 | 15 1 2 3 | 111 31 | (-) 43497 | -0.006773 |
| 2 2 5 1 | 15 3 2 3 | 111 33 | (-) 43789 | 0.003990 |
| 6 1 1 2 | 2 1 2 1 | 17 46 | (+) 45593 | 0.004370 |
| 6 1 1 2 | 2 1 2 1 | 17 46 | (-) 45593 | 0.003674 |
| 6 1 1 2 | 1 1 3 1 | 31 46 | (-) 45607 | 0.008490 |
| 6 1 1 2 | 4 1 3 1 | 34 46 | (-) 45610 | 0.003769 |
| 6 1 1 2 | 1 2 3 1 | 31 47 | (+) 45753 | 0.003548 |
| 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | -0.004731 |
| 1 1 6 2 | 1 1 1 1 | 112 46 | (-) 45688 | 0.003094 |
| 2 6 5 5 | 15 2 2 2 | 111 97 | (+) 53133 | 0.003556 |
| 2 6 5 5 | 15 3 2 2 | 111 98 | (+) 53279 | 0.004865 |
| 2 6 5 5 | 15 3 2 2 | 111 98 | (-) 53279 | -0.003079 |
| 4 3 6 1 | 8 1 1 3 | 119 31 | (-) 64821 | -0.006773 |
| 4 3 6 1 | 8 3 1 3 | 119 33 | (-) 65113 | 0.003990 |
| 7 1 1 3 | 2 1 2 1 | 17 54 | (+) 68077 | 0.004370 |
| 7 1 1 3 | 2 1 2 1 | 17 54 | (-) 68077 | 0.003674 |
| 7 1 1 3 | 1 1 3 1 | 31 54 | (-) 68091 | 0.008490 |
| 7 1 1 3 | 4 1 3 1 | 34 54 | (-) 68094 | 0.003769 |
| 7 1 1 3 | 1 2 3 1 | 31 55 | (+) 68237 | 0.003548 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.004731 |
| 1 1 7 3 | 1 1 1 1 | 120 54 | (-) 68180 | 0.003094 |
| 4 7 6 5 | 8 2 1 2 | 119 97 | (+) 74457 | 0.003556 |
| 4 7 6 5 | 8 3 1 2 | 119 98 | (+) 74603 | 0.004865 |
| 4 7 6 5 | 8 3 1 2 | 119 98 | (-) 74603 | -0.003079 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.199471
Printed all double excitations greater than 0.002908
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 87016
Converging for 3 roots.
Vector nr. 21 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 22 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 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 0.1995074007 5.4288725324
2 0.6980594047 18.9951626618
3 0.7164066524 19.4944166691
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.205372310139467
@@ 6 2 -198.706820306142248
@@ 6 3 -198.688473058407681
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4289 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.9463 %
Double Excitation Contribution : 14.0537 %
||T1||/||T2|| : 2.4730
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 | | 0.917707 |
+-----------------------------------------------------------------------------+
| 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | 0.330851 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.185415
Printed all double excitations greater than 0.074976
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.9952 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4516 %
Double Excitation Contribution : 7.5484 %
||T1||/||T2|| : 3.4997
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 | | 0.941124 |
+-----------------------------------------------------------------------------+
| 7 2 3 1 | 5 12 1 3 | 104 42 | 8222 | 0.136272 |
| 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | 0.144155 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9618
Printed all single excitations greater than 0.192304
Printed all double excitations greater than 0.054949
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.4944 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.3628 %
Double Excitation Contribution : 85.6372 %
||T1||/||T2|| : 0.4095
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 | | 0.152430 |
| 5 2 | 1 1 | 46 | | 0.318270 |
| 5 2 | 2 1 | 47 | | -0.092211 |
+-----------------------------------------------------------------------------+
| 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | -0.876149 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9490
Printed all single excitations greater than 0.075797
Printed all double excitations greater than 0.185081
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 173886
Converging for 1 roots.
Vector nr. 24 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 0.1786086097 4.8601875016
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.226271101114634
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8602 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2646 %
Double Excitation Contribution (+/-): 0.1564 % / 2.5790 %
||T1||/||T2|| : 5.9630
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 | | 0.973867 |
+-----------------------------------------------------------------------------+
| 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | 0.135317 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.197246
Printed all double excitations greater than 0.033078
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 87016
Converging for 3 roots.
Vector nr. 25 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 26 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 27 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 0.1995074007 5.4288725324
2 0.6980594047 18.9951626618
3 0.7164066524 19.4944166691
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.205372310139495
@@ 7 2 -198.706820306142276
@@ 7 3 -198.688473058407709
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4289 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.9463 %
Double Excitation Contribution : 14.0537 %
||T1||/||T2|| : 2.4730
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 | | 0.917707 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | 0.330851 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.185415
Printed all double excitations greater than 0.074976
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.9952 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4516 %
Double Excitation Contribution : 7.5484 %
||T1||/||T2|| : 3.4997
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 | | 0.941124 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 13 12 1 3 | 112 42 | 8230 | 0.136272 |
| 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | 0.144155 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9618
Printed all single excitations greater than 0.192304
Printed all double excitations greater than 0.054949
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.4944 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.3628 %
Double Excitation Contribution : 85.6372 %
||T1||/||T2|| : 0.4095
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 | | 0.152430 |
| 5 3 | 1 1 | 54 | | 0.318270 |
| 5 3 | 2 1 | 55 | | -0.092211 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | -0.876149 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9490
Printed all single excitations greater than 0.075797
Printed all double excitations greater than 0.185081
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 173886
Converging for 1 roots.
Vector nr. 28 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 0.1786086097 4.8601875016
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.226271101114662
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8602 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2646 %
Double Excitation Contribution (+/-): 0.1564 % / 2.5790 %
||T1||/||T2|| : 5.9630
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 | | 0.973867 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | 0.135317 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.197246
Printed all double excitations greater than 0.033078
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 82232
Converging for 3 roots.
Vector nr. 29 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 30 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 31 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 0.4265603824 11.6072984529
2 0.7980676503 21.7165254580
3 0.8004896093 21.7824303154
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.978319328458696
@@ 8 2 -198.606812060504467
@@ 8 3 -198.604390101485961
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6073 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1234 %
Double Excitation Contribution : 99.8766 %
||T1||/||T2|| : 0.0351
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 | | -0.021051 |
| 3 6 | 1 1 | 71 | | 0.021051 |
| 6 3 | 1 1 | 40 | | 0.010671 |
| 7 2 | 1 1 | 25 | | -0.010671 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | -0.694909 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | 0.694909 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.007025
Printed all double excitations greater than 0.199877
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.7165 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0619 %
Double Excitation Contribution : 5.9381 %
||T1||/||T2|| : 3.9800
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 | | 0.679321 |
| 3 6 | 1 1 | 71 | | 0.679323 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 25 5 3 1 | 81 29 | 5625 | 0.103021 |
| 6 3 2 2 | 12 5 1 1 | 96 29 | 5640 | 0.103021 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.193971
Printed all double excitations greater than 0.048736
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.7824 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6952 %
Double Excitation Contribution : 5.3048 %
||T1||/||T2|| : 4.2250
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 | | 0.681327 |
| 3 6 | 1 1 | 71 | | -0.681327 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 25 5 3 1 | 81 29 | 5625 | -0.103987 |
| 6 3 2 2 | 12 5 1 1 | 96 29 | 5640 | 0.103987 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.194623
Printed all double excitations greater than 0.046064
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 164364
Converging for 1 roots.
Vector nr. 32 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 0.4287149814 11.6659280762
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.976164729381793
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6659 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5027 %
Double Excitation Contribution (+/-): 0.0935 % / 99.4038 %
||T1||/||T2|| : 0.0711
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 | | -0.042873 |
| 3 6 | 1 1 | 71 | | -0.042873 |
| 6 3 | 1 1 | 40 | | 0.020846 |
| 7 2 | 1 1 | 25 | | 0.020846 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | -0.693327 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | -0.693327 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.014180
Printed all double excitations greater than 0.199497
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 : -199.4048797108107465
Iter. 1: Coupled cluster CC3 energy : -199.4312532232935382
Iter. 2: Coupled cluster CC3 energy : -199.4289665377043264
Iter. 3: Coupled cluster CC3 energy : -199.4311435778819543
Iter. 4: Coupled cluster CC3 energy : -199.4313880234921612
Iter. 5: Coupled cluster CC3 energy : -199.4313564210402205
Iter. 6: Coupled cluster CC3 energy : -199.4313656205835912
Iter. 7: Coupled cluster CC3 energy : -199.4313679584958550
Iter. 8: Coupled cluster CC3 energy : -199.4313603757892110
Iter. 9: Coupled cluster CC3 energy : -199.4313623773380471
Iter. 10: Coupled cluster CC3 energy : -199.4313615352812690
Iter. 11: Coupled cluster CC3 energy : -199.4313621371522913
Iter. 12: Coupled cluster CC3 energy : -199.4313621483414352
Iter. 13: Coupled cluster CC3 energy : -199.4313621531164529
CC3 energy converged to within 0.10D-07 is -199.431362153116
Final 2-norm of the CC vector function: 1.14594672D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.7450904292
Total RSTAR energy: -199.4048797108
Total CC3 energy: -199.4313621531
+--------------------------------------------+
! 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= 0.782225
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2401153893 6.5338721134
2 0.2489448436 6.7741337870
3 0.6378741106 17.3574375010
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -199.191246763801331
@@ 1 2 -199.182417309489523
@@ 1 3 -198.793488042521631
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5339 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0836 %
Double Excitation Contribution : 99.9164 %
||T1||/||T2|| : 0.0289
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 | | 0.010519 |
| 3 3 | 1 1 | 97 | | -0.010519 |
| 6 6 | 1 1 | 168 | | -0.014428 |
| 7 7 | 1 1 | 183 | | 0.014428 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | -0.595678 |
| 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | 0.595678 |
| 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | 0.331612 |
| 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | -0.331612 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.005784
Printed all double excitations greater than 0.199916
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7741 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1588 %
Double Excitation Contribution : 99.8412 %
||T1||/||T2|| : 0.0399
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.011530 |
| 3 3 | 1 1 | 97 | | 0.011530 |
| 5 5 | 1 2 | 140 | | 0.025701 |
| 6 6 | 1 1 | 168 | | -0.014701 |
| 7 7 | 1 1 | 183 | | -0.014701 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | -0.578814 |
| 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | -0.578814 |
| 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | 0.358550 |
| 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | 0.358550 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.007971
Printed all double excitations greater than 0.199841
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.3574 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.0380 %
Double Excitation Contribution : 85.9620 %
||T1||/||T2|| : 0.4041
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 | | -0.083738 |
| 5 5 | 1 2 | 140 | | 0.344169 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | -0.192230 |
| 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | -0.192230 |
| 5 5 1 1 | 1 1 3 3 | 57 57 | 47668 | 0.664053 |
| 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | -0.352822 |
| 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | -0.352822 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9430
Printed all single excitations greater than 0.074935
Printed all double excitations greater than 0.185431
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= 0.637874
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244557 6.654742
2 0.253120 6.887732
3 0.643931 17.522248
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= 0.643931
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244376 6.649821
2 0.252951 6.883152
3 0.643690 17.515703
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= 0.643690
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244383 6.650010
2 0.252958 6.883331
3 0.643698 17.515918
Converged root to diff. -0.000008 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -198.787664007790283
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6500 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0858 %
Double Excitation Contribution : 99.9142 %
||T1||/||T2|| : 0.0293
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 | | 0.010731 |
| 3 3 | 1 1 | 97 | | -0.010731 |
| 6 6 | 1 1 | 168 | | -0.014641 |
| 7 7 | 1 1 | 183 | | 0.014641 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | -0.594003 |
| 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | 0.594003 |
| 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | 0.334186 |
| 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | -0.334186 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.005859
Printed all double excitations greater than 0.199914
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8833 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1608 %
Double Excitation Contribution : 99.8392 %
||T1||/||T2|| : 0.0401
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 | | 0.011724 |
| 3 3 | 1 1 | 97 | | 0.011724 |
| 5 5 | 1 2 | 140 | | 0.025678 |
| 6 6 | 1 1 | 168 | | -0.014899 |
| 7 7 | 1 1 | 183 | | -0.014899 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | -0.577719 |
| 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | -0.577719 |
| 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | 0.360004 |
| 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | 0.360004 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9634
Printed all single excitations greater than 0.008021
Printed all double excitations greater than 0.199839
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.5159 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.6346 %
Double Excitation Contribution : 85.3654 %
||T1||/||T2|| : 0.4140
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 | | -0.086453 |
| 5 5 | 1 2 | 140 | | 0.351207 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | -0.185645 |
| 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | -0.185645 |
| 5 5 1 1 | 1 1 3 3 | 57 57 | 47668 | 0.675059 |
| 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | -0.340747 |
| 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | -0.340747 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9422
Printed all single excitations greater than 0.076510
Printed all double excitations greater than 0.184787
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= 0.252958
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.255038 6.939938
2 0.263053 7.158041
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= 0.263053
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.254783 6.933003
2 0.262813 7.151498
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= 0.262813
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.254789 6.933163
2 0.262818 7.151651
Converged root to diff. -0.000006 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -199.168543807143237
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9332 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0911 %
Double Excitation Contribution : 99.9089 %
||T1||/||T2|| : 0.0302
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 | | 0.011218 |
| 3 3 | 1 1 | 97 | | -0.011218 |
| 6 6 | 1 1 | 168 | | -0.015142 |
| 7 7 | 1 1 | 183 | | 0.015142 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | -0.590476 |
| 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | 0.590476 |
| 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | 0.339516 |
| 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | -0.339516 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.006038
Printed all double excitations greater than 0.199909
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1517 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1661 %
Double Excitation Contribution : 99.8339 %
||T1||/||T2|| : 0.0408
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 | | 0.012177 |
| 3 3 | 1 1 | 97 | | 0.012177 |
| 5 5 | 1 2 | 140 | | 0.025707 |
| 6 6 | 1 1 | 168 | | -0.015366 |
| 7 7 | 1 1 | 183 | | -0.015366 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | -0.575351 |
| 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | -0.575351 |
| 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | 0.363120 |
| 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | 0.363120 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.008151
Printed all double excitations greater than 0.199834
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.254789
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.254991 6.938650
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.254991
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.254986 6.938516
Converged root to diff. 0.000005 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -199.176376362241797
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9385 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0912 %
Double Excitation Contribution : 99.9088 %
||T1||/||T2|| : 0.0302
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 | | 0.011222 |
| 3 3 | 1 1 | 97 | | -0.011222 |
| 6 6 | 1 1 | 168 | | -0.015149 |
| 7 7 | 1 1 | 183 | | 0.015149 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | -0.590443 |
| 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | 0.590443 |
| 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | 0.339559 |
| 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | -0.339559 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.006040
Printed all double excitations greater than 0.199909
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 184653
Converging for 1 roots.
Vector nr. 4 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= 0.814554
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8116575160 22.0863245143
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.619704637135527
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.0863 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5531 %
Double Excitation Contribution (+/-): 0.8317 % / 2.6152 %
||T1||/||T2|| : 5.2926
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 | | 0.495123 |
| 3 3 | 1 1 | 97 | | 0.495123 |
| 5 5 | 1 2 | 140 | | 0.496956 |
| 6 6 | 1 1 | 168 | | 0.319214 |
| 7 7 | 1 1 | 183 | | 0.319214 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 3 | 111 31 | (-) 25639 | 0.041236 |
| 5 1 6 2 | 1 1 1 1 | 111 46 | (+) 25654 | -0.044053 |
| 5 3 7 1 | 1 1 1 3 | 119 31 | (-) 37286 | 0.041236 |
| 5 1 7 3 | 1 1 1 1 | 119 54 | (+) 37309 | -0.044053 |
| 5 5 1 1 | 1 1 3 2 | 57 29 | (-) 47640 | 0.047483 |
| 2 5 6 1 | 1 1 1 3 | 169 57 | (-) 60268 | -0.065467 |
| 3 5 7 1 | 1 1 1 3 | 184 57 | (-) 62908 | -0.065467 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.196523
Printed all double excitations greater than 0.037131
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.811658
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.811651 22.086154
Converged root to diff. 0.000006 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -198.619710907868267
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.0862 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5531 %
Double Excitation Contribution (+/-): 0.8317 % / 2.6152 %
||T1||/||T2|| : 5.2926
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 | | 0.495123 |
| 3 3 | 1 1 | 97 | | 0.495123 |
| 5 5 | 1 2 | 140 | | 0.496956 |
| 6 6 | 1 1 | 168 | | 0.319214 |
| 7 7 | 1 1 | 183 | | 0.319214 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 3 | 111 31 | (-) 25639 | 0.041236 |
| 5 1 6 2 | 1 1 1 1 | 111 46 | (+) 25654 | -0.044053 |
| 5 3 7 1 | 1 1 1 3 | 119 31 | (-) 37286 | 0.041236 |
| 5 1 7 3 | 1 1 1 1 | 119 54 | (+) 37309 | -0.044053 |
| 5 5 1 1 | 1 1 3 2 | 57 29 | (-) 47640 | 0.047483 |
| 2 5 6 1 | 1 1 1 3 | 169 57 | (-) 60268 | -0.065467 |
| 3 5 7 1 | 1 1 1 3 | 184 57 | (-) 62908 | -0.065467 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.196523
Printed all double excitations greater than 0.037131
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 87016
Converging for 3 roots.
Vector nr. 5 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 7 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= 0.793250
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1136553531 3.0927194817
2 0.6380937642 17.3634145794
3 0.7638872530 20.7864295340
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.317706799981778
@@ 2 2 -198.793268388925327
@@ 2 3 -198.667474900132618
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0927 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.8942 %
Double Excitation Contribution : 13.1058 %
||T1||/||T2|| : 2.5749
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 | | 0.922260 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | 0.316190 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.186434
Printed all double excitations greater than 0.072404
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3634 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.1339 %
Double Excitation Contribution : 90.8661 %
||T1||/||T2|| : 0.3170
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 | | 0.081531 |
| 5 6 | 1 1 | 111 | | 0.277645 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | -0.906546 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9516
Printed all single excitations greater than 0.060445
Printed all double excitations greater than 0.190647
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.7864 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5524 %
Double Excitation Contribution : 7.4476 %
||T1||/||T2|| : 3.5252
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 | | -0.457333 |
| 5 6 | 2 1 | 112 | | 0.835736 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 4 11 1 2 | 84 150 | 21838 | -0.060640 |
| 1 5 6 1 | 2 7 1 3 | 113 63 | 52527 | 0.125079 |
| 1 5 6 1 | 3 7 1 3 | 114 63 | 52528 | -0.055377 |
| 6 1 1 5 | 11 12 3 2 | 41 153 | 65595 | 0.054725 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.192408
Printed all double excitations greater than 0.054580
Vector nr. 5 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 6 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.763887
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.113769 3.095818
2 0.639082 17.390313
3 0.763896 20.786658
Converged root to diff. -0.000008 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -198.667466519799575
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0958 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.9282 %
Double Excitation Contribution : 13.0718 %
||T1||/||T2|| : 2.5788
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 | | 0.922446 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | 0.315705 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.186471
Printed all double excitations greater than 0.072310
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3903 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.1301 %
Double Excitation Contribution : 90.8699 %
||T1||/||T2|| : 0.3170
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 | | 0.081787 |
| 5 6 | 1 1 | 111 | | 0.277403 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | -0.906472 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9515
Printed all single excitations greater than 0.060432
Printed all double excitations greater than 0.190651
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.7867 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5826 %
Double Excitation Contribution : 7.4174 %
||T1||/||T2|| : 3.5329
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 | | -0.457384 |
| 5 6 | 2 1 | 112 | | 0.835910 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 4 11 1 2 | 84 150 | 21838 | -0.060382 |
| 1 5 6 1 | 2 7 1 3 | 113 63 | 52527 | 0.124743 |
| 1 5 6 1 | 3 7 1 3 | 114 63 | 52528 | -0.055313 |
| 6 1 1 5 | 11 12 3 2 | 41 153 | 65595 | 0.054586 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.192440
Printed all double excitations greater than 0.054470
Vector nr. 5 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 6 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.639082
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.114242 3.108683
2 0.643108 17.499850
Vector nr. 5 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 6 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.643108
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.114228 3.108299
2 0.642983 17.496450
Vector nr. 5 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 6 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.642983
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.114228 3.108311
2 0.642987 17.496558
Converged root to diff. -0.000004 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -198.788375468165583
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1083 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.0618 %
Double Excitation Contribution : 12.9382 %
||T1||/||T2|| : 2.5940
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 | | 0.923176 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | 0.313798 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.186614
Printed all double excitations greater than 0.071939
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.4966 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.1169 %
Double Excitation Contribution : 90.8831 %
||T1||/||T2|| : 0.3167
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 | | 0.082857 |
| 5 6 | 1 1 | 111 | | 0.276391 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | -0.906179 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9510
Printed all single excitations greater than 0.060388
Printed all double excitations greater than 0.190665
Vector nr. 5 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.114228
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.116030 3.157326
Vector nr. 5 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.116030
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.116024 3.157184
Converged root to diff. 0.000005 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -199.315337765690828
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1572 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.5415 %
Double Excitation Contribution : 12.4585 %
||T1||/||T2|| : 2.6508
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 | | 0.925788 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | 0.306835 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.187127
Printed all double excitations greater than 0.070593
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 173886
Converging for 1 roots.
Vector nr. 8 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= 0.081579
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0811688725 2.2087173752
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.350193280626740
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.2087 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4007 %
Double Excitation Contribution (+/-): 0.2031 % / 2.3962 %
||T1||/||T2|| : 6.1214
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 | | 0.973859 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 7 2 3 | 27 63 | (-) 52441 | 0.033052 |
| 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | -0.124558 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.197384
Printed all double excitations greater than 0.032245
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.081169
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.081169 2.208720
Converged root to diff. -0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -199.350193170412410
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.2087 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4007 %
Double Excitation Contribution (+/-): 0.2031 % / 2.3962 %
||T1||/||T2|| : 6.1214
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 | | 0.973859 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 7 2 3 | 27 63 | (-) 52441 | 0.033052 |
| 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | -0.124558 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.197384
Printed all double excitations greater than 0.032245
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 87016
Converging for 3 roots.
Vector nr. 9 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 10 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 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= 0.793250
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1136553531 3.0927194817
2 0.6380937642 17.3634145794
3 0.7638872530 20.7864295340
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.317706799981778
@@ 3 2 -198.793268388925327
@@ 3 3 -198.667474900132618
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0927 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.8942 %
Double Excitation Contribution : 13.1058 %
||T1||/||T2|| : 2.5749
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 | | 0.922260 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | 0.316190 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.186434
Printed all double excitations greater than 0.072404
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3634 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.1339 %
Double Excitation Contribution : 90.8661 %
||T1||/||T2|| : 0.3170
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 | | 0.081531 |
| 5 7 | 1 1 | 119 | | 0.277645 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | -0.906546 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9516
Printed all single excitations greater than 0.060445
Printed all double excitations greater than 0.190647
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.7864 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5524 %
Double Excitation Contribution : 7.4476 %
||T1||/||T2|| : 3.5252
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 | | -0.457333 |
| 5 7 | 2 1 | 120 | | 0.835736 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 16 22 1 2 | 69 161 | 23429 | -0.060640 |
| 3 5 5 1 | 10 18 1 3 | 91 74 | 54111 | 0.125079 |
| 3 5 5 1 | 11 18 1 3 | 92 74 | 54112 | -0.055377 |
| 7 1 1 5 | 4 23 2 2 | 19 164 | 67179 | 0.054725 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.192408
Printed all double excitations greater than 0.054580
Vector nr. 9 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 10 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.763887
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.113769 3.095818
2 0.639082 17.390313
3 0.763896 20.786658
Converged root to diff. -0.000008 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -198.667466519799575
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0958 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.9282 %
Double Excitation Contribution : 13.0718 %
||T1||/||T2|| : 2.5788
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 | | 0.922446 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | 0.315705 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.186471
Printed all double excitations greater than 0.072310
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3903 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.1301 %
Double Excitation Contribution : 90.8699 %
||T1||/||T2|| : 0.3170
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 | | 0.081787 |
| 5 7 | 1 1 | 119 | | 0.277403 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | -0.906472 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9515
Printed all single excitations greater than 0.060432
Printed all double excitations greater than 0.190651
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.7867 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5826 %
Double Excitation Contribution : 7.4174 %
||T1||/||T2|| : 3.5329
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 | | -0.457384 |
| 5 7 | 2 1 | 120 | | 0.835910 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 16 22 1 2 | 69 161 | 23429 | -0.060382 |
| 3 5 5 1 | 10 18 1 3 | 91 74 | 54111 | 0.124743 |
| 3 5 5 1 | 11 18 1 3 | 92 74 | 54112 | -0.055313 |
| 7 1 1 5 | 4 23 2 2 | 19 164 | 67179 | 0.054586 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.192440
Printed all double excitations greater than 0.054470
Vector nr. 9 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 10 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.639082
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.114242 3.108683
2 0.643108 17.499850
Vector nr. 9 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 10 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.643108
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.114228 3.108299
2 0.642983 17.496450
Vector nr. 9 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 10 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.642983
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.114228 3.108311
2 0.642987 17.496558
Converged root to diff. -0.000004 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -198.788375468165611
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1083 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.0618 %
Double Excitation Contribution : 12.9382 %
||T1||/||T2|| : 2.5940
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 | | 0.923176 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | 0.313798 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.186614
Printed all double excitations greater than 0.071939
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.4966 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.1169 %
Double Excitation Contribution : 90.8831 %
||T1||/||T2|| : 0.3167
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 | | 0.082857 |
| 5 7 | 1 1 | 119 | | 0.276391 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | -0.906179 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9510
Printed all single excitations greater than 0.060388
Printed all double excitations greater than 0.190665
Vector nr. 9 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.114228
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.116030 3.157326
Vector nr. 9 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.116030
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.116024 3.157184
Converged root to diff. 0.000005 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -199.315337765690828
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1572 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.5415 %
Double Excitation Contribution : 12.4585 %
||T1||/||T2|| : 2.6508
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 | | 0.925788 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | 0.306835 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.187127
Printed all double excitations greater than 0.070593
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 173886
Converging for 1 roots.
Vector nr. 12 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= 0.081579
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0811688725 2.2087173752
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.350193280626740
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.2087 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4007 %
Double Excitation Contribution (+/-): 0.2031 % / 2.3962 %
||T1||/||T2|| : 6.1214
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 | | 0.973859 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | -0.124558 |
| 7 5 1 1 | 5 18 2 3 | 20 74 | (-) 54040 | 0.033052 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.197384
Printed all double excitations greater than 0.032245
Vector nr. 12 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.081169
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.081169 2.208720
Converged root to diff. -0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -199.350193170412410
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.2087 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4007 %
Double Excitation Contribution (+/-): 0.2031 % / 2.3962 %
||T1||/||T2|| : 6.1214
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 | | 0.973859 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | -0.124558 |
| 7 5 1 1 | 5 18 2 3 | 20 74 | (-) 54040 | 0.033052 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.197384
Printed all double excitations greater than 0.032245
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 82232
Converging for 3 roots.
Vector nr. 13 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.880037
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2369127189 6.4467230190
2 0.6338411049 17.2476938343
3 0.8752807514 23.8176008175
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -199.194449434187817
@@ 4 2 -198.797521048186411
@@ 4 3 -198.556081401731433
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4467 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0425 %
Double Excitation Contribution : 99.9575 %
||T1||/||T2|| : 0.0206
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 | | 0.007460 |
| 3 2 | 1 1 | 25 | | 0.007460 |
| 6 7 | 1 1 | 86 | | -0.010265 |
| 7 6 | 1 1 | 71 | | -0.010265 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | -0.859224 |
| 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | 0.474312 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.004122
Printed all double excitations greater than 0.199958
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2477 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1877 %
Double Excitation Contribution : 99.8123 %
||T1||/||T2|| : 0.0434
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.026478 |
| 3 2 | 1 1 | 25 | | 0.026478 |
| 6 7 | 1 1 | 86 | | 0.012067 |
| 7 6 | 1 1 | 71 | | 0.012067 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | 0.469735 |
| 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | 0.853334 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.008666
Printed all double excitations greater than 0.199812
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.8176 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.2437 %
Double Excitation Contribution : 11.7563 %
||T1||/||T2|| : 2.7397
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 | | 0.622357 |
| 3 2 | 1 1 | 25 | | 0.622357 |
| 6 7 | 1 1 | 86 | | 0.227981 |
| 7 6 | 1 1 | 71 | | 0.227981 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 3 | 111 31 | 4491 | 0.094166 |
| 3 5 1 6 | 1 9 3 1 | 31 119 | 17259 | 0.094166 |
| 8 1 1 5 | 1 26 3 1 | 17 140 | 76249 | 0.166802 |
| 2 2 7 6 | 2 1 1 1 | 87 169 | 79219 | 0.166802 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.187876
Printed all double excitations greater than 0.068575
Vector nr. 13 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 15 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.875281
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.237072 6.451067
2 0.634219 17.257984
3 0.875285 23.817712
Converged root to diff. -0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -198.556077305835345
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4511 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0425 %
Double Excitation Contribution : 99.9575 %
||T1||/||T2|| : 0.0206
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 | | 0.007464 |
| 3 2 | 1 1 | 25 | | 0.007464 |
| 6 7 | 1 1 | 86 | | -0.010265 |
| 7 6 | 1 1 | 71 | | -0.010265 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | -0.859135 |
| 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | 0.474469 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.004122
Printed all double excitations greater than 0.199958
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2580 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1886 %
Double Excitation Contribution : 99.8114 %
||T1||/||T2|| : 0.0435
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 | | 0.026541 |
| 3 2 | 1 1 | 25 | | 0.026541 |
| 6 7 | 1 1 | 86 | | 0.012098 |
| 7 6 | 1 1 | 71 | | 0.012098 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | 0.469855 |
| 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | 0.853216 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.008685
Printed all double excitations greater than 0.199811
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.8177 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.2517 %
Double Excitation Contribution : 11.7483 %
||T1||/||T2|| : 2.7408
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 | | 0.622393 |
| 3 2 | 1 1 | 25 | | 0.622393 |
| 6 7 | 1 1 | 86 | | 0.227970 |
| 7 6 | 1 1 | 71 | | 0.227970 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 3 | 111 31 | 4491 | 0.094136 |
| 3 5 1 6 | 1 9 3 1 | 31 119 | 17259 | 0.094136 |
| 8 1 1 5 | 1 26 3 1 | 17 140 | 76249 | 0.166723 |
| 2 2 7 6 | 2 1 1 1 | 87 169 | 79219 | 0.166723 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.187885
Printed all double excitations greater than 0.068552
Vector nr. 13 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.634219
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244664 6.657656
2 0.651714 17.734040
Vector nr. 13 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.651714
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244144 6.643492
2 0.650544 17.702207
Vector nr. 13 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.650544
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244179 6.644444
2 0.650623 17.704355
Converged root to diff. -0.000079 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -198.780739067996166
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6444 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0444 %
Double Excitation Contribution : 99.9556 %
||T1||/||T2|| : 0.0211
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 | | 0.007726 |
| 3 2 | 1 1 | 25 | | 0.007726 |
| 6 7 | 1 1 | 86 | | -0.010526 |
| 7 6 | 1 1 | 71 | | -0.010526 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | -0.855270 |
| 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | 0.480860 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.004215
Printed all double excitations greater than 0.199956
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.7044 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2303 %
Double Excitation Contribution : 99.7697 %
||T1||/||T2|| : 0.0480
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 | | 0.029338 |
| 3 2 | 1 1 | 25 | | 0.029338 |
| 6 7 | 1 1 | 86 | | 0.013870 |
| 7 6 | 1 1 | 71 | | 0.013870 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | 0.474460 |
| 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | 0.848328 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.009597
Printed all double excitations greater than 0.199770
Vector nr. 13 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.244179
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.255257 6.945890
Vector nr. 13 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.255257
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.254980 6.938351
Vector nr. 13 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.254980
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.254987 6.938540
Converged root to diff. -0.000007 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -199.176375485182291
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9385 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0473 %
Double Excitation Contribution : 99.9527 %
||T1||/||T2|| : 0.0218
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.008085 |
| 3 2 | 1 1 | 25 | | 0.008085 |
| 6 7 | 1 1 | 86 | | -0.010909 |
| 7 6 | 1 1 | 71 | | -0.010909 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | -0.850232 |
| 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | 0.489051 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.004350
Printed all double excitations greater than 0.199953
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 164364
Converging for 1 roots.
Vector nr. 16 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= 0.399179
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2390381651 6.5045593513
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -199.192323988019325
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5046 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1733 %
Double Excitation Contribution (+/-): 0.0933 % / 99.7334 %
||T1||/||T2|| : 0.0417
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 | | -0.013892 |
| 3 2 | 1 1 | 25 | | 0.013892 |
| 6 7 | 1 1 | 86 | | 0.021568 |
| 7 6 | 1 1 | 71 | | -0.021568 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | -0.884246 |
| 8 5 2 2 | 1 9 1 1 | 46 54 | (-) 48800 | 0.421610 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.008326
Printed all double excitations greater than 0.199827
Vector nr. 16 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.239038
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.243508 6.626178
Vector nr. 16 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.243508
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.243387 6.622892
Vector nr. 16 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.243387
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.243390 6.622980
Converged root to diff. -0.000003 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -199.187972094458246
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6230 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1775 %
Double Excitation Contribution (+/-): 0.0930 % / 99.7295 %
||T1||/||T2|| : 0.0422
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 | | -0.014148 |
| 3 2 | 1 1 | 25 | | 0.014148 |
| 6 7 | 1 1 | 86 | | 0.021865 |
| 7 6 | 1 1 | 71 | | -0.021865 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | -0.881718 |
| 8 5 2 2 | 1 9 1 1 | 46 54 | (-) 48800 | 0.426525 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.008426
Printed all double excitations greater than 0.199822
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 91836
Converging for 3 roots.
Vector nr. 17 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 19 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= 0.864025
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4755476680 12.9403103052
2 0.6025770210 16.3969548335
3 0.6730015560 18.3133039133
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.955814485075905
@@ 5 2 -198.828785132153314
@@ 5 3 -198.758360597149164
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.9403 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3285 %
Double Excitation Contribution : 8.6715 %
||T1||/||T2|| : 3.2453
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 | | 0.902257 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 28 3 3 3 | 84 57 | 11172 | 0.111433 |
| 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | 0.144626 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | 0.144626 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9318
Printed all single excitations greater than 0.191132
Printed all double excitations greater than 0.058895
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.3970 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1994 %
Double Excitation Contribution : 99.8006 %
||T1||/||T2|| : 0.0447
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 | | 0.027026 |
| 3 7 | 1 1 | 184 | | -0.027026 |
| 6 2 | 1 1 | 85 | | 0.013044 |
| 7 3 | 1 1 | 100 | | -0.013044 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | 0.687874 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | -0.687874 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.008930
Printed all double excitations greater than 0.199801
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.3133 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.7716 %
Double Excitation Contribution : 94.2284 %
||T1||/||T2|| : 0.2475
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 | | 0.155438 |
| 5 1 | 1 3 | 57 | | 0.177485 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | -0.655651 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | -0.655651 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9568
Printed all single excitations greater than 0.048048
Printed all double excitations greater than 0.194143
Vector nr. 17 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 18 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 19 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.673002
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.478400 13.017928
2 0.617345 16.798805
3 0.685624 18.656782
Vector nr. 17 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 18 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 19 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.685624
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.478227 13.013218
2 0.616433 16.773993
3 0.684844 18.635548
Vector nr. 17 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 18 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 19 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.684844
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.478237 13.013490
2 0.616490 16.775539
3 0.684892 18.636870
Converged root to diff. -0.000049 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -198.746469753240461
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0135 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6414 %
Double Excitation Contribution : 8.3586 %
||T1||/||T2|| : 3.3111
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 | | 0.901996 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 28 3 3 3 | 84 57 | 11172 | 0.112480 |
| 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | 0.138496 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | 0.138496 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9298
Printed all single excitations greater than 0.191459
Printed all double excitations greater than 0.057823
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7755 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2443 %
Double Excitation Contribution : 99.7557 %
||T1||/||T2|| : 0.0495
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 | | 0.030372 |
| 3 7 | 1 1 | 184 | | -0.030372 |
| 6 2 | 1 1 | 85 | | 0.014041 |
| 7 3 | 1 1 | 100 | | -0.014041 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | 0.686602 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | -0.686602 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.009885
Printed all double excitations greater than 0.199756
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.6369 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.5039 %
Double Excitation Contribution : 94.4961 %
||T1||/||T2|| : 0.2413
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 | | 0.159178 |
| 5 1 | 1 3 | 57 | | 0.166804 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | -0.655637 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | -0.655637 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9554
Printed all single excitations greater than 0.046921
Printed all double excitations greater than 0.194418
Vector nr. 17 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 18 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.616490
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.479154 13.038453
2 0.621329 16.907228
Vector nr. 17 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 18 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.621329
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.479090 13.036713
2 0.620995 16.898123
Vector nr. 17 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 18 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.620995
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.479094 13.036823
2 0.621018 16.898756
Converged root to diff. -0.000023 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -198.810344274892174
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0368 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7374 %
Double Excitation Contribution : 8.2626 %
||T1||/||T2|| : 3.3321
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 | | 0.901881 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 28 3 3 3 | 84 57 | 11172 | 0.112794 |
| 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | 0.136565 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | 0.136565 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9292
Printed all single excitations greater than 0.191559
Printed all double excitations greater than 0.057489
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8988 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2606 %
Double Excitation Contribution : 99.7394 %
||T1||/||T2|| : 0.0511
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | 0.031503 |
| 3 7 | 1 1 | 184 | | -0.031503 |
| 6 2 | 1 1 | 85 | | 0.014382 |
| 7 3 | 1 1 | 100 | | -0.014382 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | 0.686176 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | -0.686176 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.010210
Printed all double excitations greater than 0.199739
Vector nr. 17 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.479094
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.480848 13.084532
Vector nr. 17 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.480848
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.480829 13.084017
Converged root to diff. 0.000019 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -198.950533362847409
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0840 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9182 %
Double Excitation Contribution : 8.0818 %
||T1||/||T2|| : 3.3725
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 | | 0.192413 |
| 3 7 | 1 1 | 184 | | 0.192413 |
| 5 1 | 1 3 | 57 | | 0.901568 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 28 3 3 3 | 84 57 | 11172 | 0.113359 |
| 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | 0.132876 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | 0.132876 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.191748
Printed all double excitations greater than 0.056857
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 183474
Converging for 1 roots.
Vector nr. 20 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= 0.163636
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1731764377 4.7123705820
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -199.258185715431154
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7124 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3976 %
Double Excitation Contribution (+/-): 0.1203 % / 0.4822 %
||T1||/||T2|| : 12.8452
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 | | 0.980875 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 5545 | -0.003218 |
| 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 5571 | -0.009037 |
| 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 5572 | 0.010147 |
| 5 1 1 1 | 2 2 2 2 | 30 29 | (-) 5574 | 0.007528 |
| 5 1 1 1 | 3 2 2 2 | 31 29 | (-) 5575 | -0.010067 |
| 5 1 1 1 | 4 2 2 2 | 32 29 | (-) 5576 | -0.003522 |
| 5 1 1 1 | 9 2 2 2 | 37 29 | (-) 5581 | 0.005682 |
| 5 1 1 1 | 10 2 2 2 | 38 29 | (-) 5582 | -0.004854 |
| 5 1 1 1 | 27 2 2 2 | 55 29 | (-) 5599 | 0.008473 |
| 5 1 1 1 | 4 2 3 2 | 60 29 | (-) 5604 | -0.003621 |
| 5 1 1 1 | 14 2 3 2 | 70 29 | (-) 5614 | 0.008473 |
| 5 1 1 1 | 19 2 3 2 | 75 29 | (-) 5619 | -0.003621 |
| 5 1 1 1 | 2 3 1 3 | 2 57 | (-) 11090 | 0.011173 |
| 5 1 1 1 | 3 3 1 3 | 3 57 | (-) 11091 | -0.003432 |
| 5 1 1 1 | 4 3 1 3 | 4 57 | (-) 11092 | 0.009032 |
| 5 1 1 1 | 28 3 3 3 | 84 57 | (-) 11172 | 0.011288 |
| 5 1 1 1 | 1 4 1 3 | 1 58 | (-) 11287 | -0.004235 |
| 5 1 1 1 | 25 4 1 3 | 25 58 | (-) 11311 | 0.005164 |
| 5 1 1 1 | 12 4 2 3 | 40 58 | (-) 11326 | 0.005164 |
| 5 1 1 1 | 27 4 3 3 | 83 58 | (-) 11369 | -0.008239 |
| 5 1 1 1 | 28 4 3 3 | 84 58 | (-) 11370 | 0.004208 |
| 5 1 1 1 | 26 5 3 3 | 82 59 | (-) 11566 | -0.010065 |
| 5 1 1 1 | 23 8 3 3 | 79 62 | (-) 12157 | 0.011351 |
| 5 1 1 1 | 22 9 3 3 | 78 63 | (-) 12354 | -0.004279 |
| 5 1 1 1 | 18 13 3 3 | 74 67 | (-) 13142 | 0.006473 |
| 5 1 1 1 | 17 14 3 3 | 73 68 | (-) 13339 | 0.004185 |
| 6 1 2 1 | 1 3 1 3 | 85 57 | (+) 11173 | 0.004578 |
| 7 1 3 1 | 13 2 1 2 | 112 29 | (-) 5656 | -0.005829 |
| 7 1 3 1 | 14 2 1 2 | 113 29 | (-) 5657 | 0.004034 |
| 7 1 3 1 | 13 3 1 3 | 112 57 | (-) 11200 | -0.003702 |
| 7 1 3 1 | 12 4 1 3 | 111 58 | (+) 11397 | -0.004203 |
| 7 1 3 1 | 12 4 1 3 | 111 58 | (-) 11397 | 0.005283 |
| 7 1 3 1 | 9 7 1 3 | 108 61 | (-) 11988 | 0.003218 |
| 1 1 5 1 | 27 2 1 2 | 141 29 | (+) 5685 | 0.003465 |
| 1 1 5 1 | 27 2 1 2 | 141 29 | (-) 5685 | -0.005836 |
| 1 1 5 1 | 3 2 2 2 | 144 29 | (-) 5688 | 0.003226 |
| 1 1 5 1 | 15 2 2 2 | 156 29 | (+) 5700 | 0.003465 |
| 1 1 5 1 | 15 2 2 2 | 156 29 | (-) 5700 | -0.005836 |
| 1 1 5 1 | 18 2 2 2 | 159 29 | (-) 5703 | 0.003226 |
| 1 1 5 1 | 13 3 1 3 | 127 57 | (-) 11215 | -0.003702 |
| 1 1 5 1 | 12 4 1 3 | 126 58 | (+) 11412 | -0.004203 |
| 1 1 5 1 | 12 4 1 3 | 126 58 | (-) 11412 | 0.005283 |
| 1 1 5 1 | 9 7 1 3 | 123 61 | (-) 12003 | 0.003218 |
| 2 1 6 1 | 5 2 1 3 | 173 56 | (+) 11063 | 0.004096 |
| 2 1 6 1 | 1 3 1 3 | 169 57 | (-) 11257 | -0.003146 |
| 3 1 7 1 | 15 2 1 3 | 198 56 | (-) 11088 | -0.008088 |
| 5 2 1 2 | 27 5 2 1 | 55 86 | (-) 16885 | 0.003885 |
| 5 2 1 2 | 26 6 2 1 | 54 87 | (-) 17082 | 0.003392 |
| 2 2 6 2 | 2 3 1 1 | 170 84 | (-) 16604 | 0.003640 |
| 2 2 6 2 | 6 3 1 1 | 174 84 | (+) 16608 | -0.003290 |
| 2 2 6 2 | 6 3 1 1 | 174 84 | (-) 16608 | -0.004166 |
| 5 3 1 3 | 12 5 2 1 | 40 101 | (-) 19840 | 0.003885 |
| 5 3 1 3 | 11 6 2 1 | 39 102 | (-) 20037 | 0.003392 |
| 1 3 5 3 | 14 3 2 1 | 155 99 | (-) 19559 | 0.003640 |
| 1 3 5 3 | 18 3 2 1 | 159 99 | (+) 19563 | -0.003290 |
| 1 3 5 3 | 18 3 2 1 | 159 99 | (-) 19563 | -0.004166 |
| 1 5 5 5 | 3 2 1 2 | 117 141 | (-) 27837 | 0.003789 |
| 3 5 7 5 | 14 2 1 2 | 197 141 | (-) 27917 | 0.003921 |
| 5 6 1 6 | 28 3 3 1 | 84 170 | (-) 33546 | 0.003195 |
| 6 6 2 6 | 2 1 1 1 | 86 168 | (+) 33152 | 0.003429 |
| 6 6 2 6 | 2 1 1 1 | 86 168 | (-) 33152 | 0.004698 |
| 6 6 2 6 | 4 1 1 1 | 88 168 | (-) 33154 | -0.003485 |
| 6 6 2 6 | 6 1 1 1 | 90 168 | (+) 33156 | -0.004312 |
| 6 6 2 6 | 6 1 1 1 | 90 168 | (-) 33156 | -0.005615 |
| 6 6 2 6 | 3 2 1 1 | 87 169 | (+) 33351 | -0.003802 |
| 6 6 2 6 | 4 3 1 1 | 88 170 | (+) 33550 | -0.003503 |
| 6 6 2 6 | 4 3 1 1 | 88 170 | (-) 33550 | -0.004480 |
| 1 6 5 6 | 23 7 2 1 | 164 174 | (-) 34418 | 0.004081 |
| 2 6 6 6 | 2 1 1 1 | 170 168 | (-) 33236 | -0.005581 |
| 2 6 6 6 | 1 2 1 1 | 169 169 | (-) 33433 | -0.008671 |
| 5 7 1 7 | 15 1 3 1 | 71 183 | (+) 36107 | 0.003429 |
| 5 7 1 7 | 15 1 3 1 | 71 183 | (-) 36107 | 0.004698 |
| 5 7 1 7 | 17 1 3 1 | 73 183 | (-) 36109 | -0.003485 |
| 5 7 1 7 | 19 1 3 1 | 75 183 | (+) 36111 | -0.004312 |
| 5 7 1 7 | 19 1 3 1 | 75 183 | (-) 36111 | -0.005615 |
| 5 7 1 7 | 16 2 3 1 | 72 184 | (+) 36306 | -0.003802 |
| 5 7 1 7 | 13 3 3 1 | 69 185 | (-) 36501 | 0.003195 |
| 5 7 1 7 | 17 3 3 1 | 73 185 | (+) 36505 | -0.003503 |
| 5 7 1 7 | 17 3 3 1 | 73 185 | (-) 36505 | -0.004480 |
| 1 7 5 7 | 14 1 2 1 | 155 183 | (-) 36191 | -0.005581 |
| 1 7 5 7 | 13 2 2 1 | 154 184 | (-) 36388 | -0.008671 |
| 1 7 5 7 | 8 7 2 1 | 149 189 | (-) 37373 | 0.004081 |
| 2 2 5 1 | 15 1 2 3 | 111 31 | (-) 43497 | -0.007781 |
| 2 2 5 1 | 15 3 2 3 | 111 33 | (-) 43789 | 0.004192 |
| 6 1 1 2 | 2 1 2 1 | 17 46 | (+) 45593 | 0.004776 |
| 6 1 1 2 | 2 1 2 1 | 17 46 | (-) 45593 | 0.003888 |
| 6 1 1 2 | 1 1 3 1 | 31 46 | (-) 45607 | 0.009778 |
| 6 1 1 2 | 4 1 3 1 | 34 46 | (-) 45610 | 0.003836 |
| 6 1 1 2 | 1 2 3 1 | 31 47 | (+) 45753 | 0.003971 |
| 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | -0.011638 |
| 1 1 6 2 | 1 1 1 1 | 112 46 | (-) 45688 | 0.004434 |
| 2 6 5 5 | 15 2 2 2 | 111 97 | (+) 53133 | 0.003902 |
| 2 6 5 5 | 15 3 2 2 | 111 98 | (+) 53279 | 0.005222 |
| 2 6 5 5 | 15 3 2 2 | 111 98 | (-) 53279 | -0.003201 |
| 4 3 6 1 | 8 1 1 3 | 119 31 | (-) 64821 | -0.007781 |
| 4 3 6 1 | 8 3 1 3 | 119 33 | (-) 65113 | 0.004192 |
| 7 1 1 3 | 2 1 2 1 | 17 54 | (+) 68077 | 0.004776 |
| 7 1 1 3 | 2 1 2 1 | 17 54 | (-) 68077 | 0.003888 |
| 7 1 1 3 | 1 1 3 1 | 31 54 | (-) 68091 | 0.009778 |
| 7 1 1 3 | 4 1 3 1 | 34 54 | (-) 68094 | 0.003836 |
| 7 1 1 3 | 1 2 3 1 | 31 55 | (+) 68237 | 0.003971 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.011638 |
| 1 1 7 3 | 1 1 1 1 | 120 54 | (-) 68180 | 0.004434 |
| 4 7 6 5 | 8 2 1 2 | 119 97 | (+) 74457 | 0.003902 |
| 4 7 6 5 | 8 3 1 2 | 119 98 | (+) 74603 | 0.005222 |
| 4 7 6 5 | 8 3 1 2 | 119 98 | (-) 74603 | -0.003201 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.199397
Printed all double excitations greater than 0.003105
Vector nr. 20 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.173176
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.173166 4.712088
Converged root to diff. 0.000010 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -199.258196082498927
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7121 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3976 %
Double Excitation Contribution (+/-): 0.1203 % / 0.4822 %
||T1||/||T2|| : 12.8452
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 | | 0.980875 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 5545 | -0.003218 |
| 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 5571 | -0.009037 |
| 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 5572 | 0.010147 |
| 5 1 1 1 | 2 2 2 2 | 30 29 | (-) 5574 | 0.007528 |
| 5 1 1 1 | 3 2 2 2 | 31 29 | (-) 5575 | -0.010067 |
| 5 1 1 1 | 4 2 2 2 | 32 29 | (-) 5576 | -0.003522 |
| 5 1 1 1 | 9 2 2 2 | 37 29 | (-) 5581 | 0.005682 |
| 5 1 1 1 | 10 2 2 2 | 38 29 | (-) 5582 | -0.004854 |
| 5 1 1 1 | 27 2 2 2 | 55 29 | (-) 5599 | 0.008473 |
| 5 1 1 1 | 4 2 3 2 | 60 29 | (-) 5604 | -0.003621 |
| 5 1 1 1 | 14 2 3 2 | 70 29 | (-) 5614 | 0.008473 |
| 5 1 1 1 | 19 2 3 2 | 75 29 | (-) 5619 | -0.003621 |
| 5 1 1 1 | 2 3 1 3 | 2 57 | (-) 11090 | 0.011173 |
| 5 1 1 1 | 3 3 1 3 | 3 57 | (-) 11091 | -0.003432 |
| 5 1 1 1 | 4 3 1 3 | 4 57 | (-) 11092 | 0.009032 |
| 5 1 1 1 | 28 3 3 3 | 84 57 | (-) 11172 | 0.011288 |
| 5 1 1 1 | 1 4 1 3 | 1 58 | (-) 11287 | -0.004235 |
| 5 1 1 1 | 25 4 1 3 | 25 58 | (-) 11311 | 0.005164 |
| 5 1 1 1 | 12 4 2 3 | 40 58 | (-) 11326 | 0.005164 |
| 5 1 1 1 | 27 4 3 3 | 83 58 | (-) 11369 | -0.008239 |
| 5 1 1 1 | 28 4 3 3 | 84 58 | (-) 11370 | 0.004208 |
| 5 1 1 1 | 26 5 3 3 | 82 59 | (-) 11566 | -0.010065 |
| 5 1 1 1 | 23 8 3 3 | 79 62 | (-) 12157 | 0.011351 |
| 5 1 1 1 | 22 9 3 3 | 78 63 | (-) 12354 | -0.004279 |
| 5 1 1 1 | 18 13 3 3 | 74 67 | (-) 13142 | 0.006473 |
| 5 1 1 1 | 17 14 3 3 | 73 68 | (-) 13339 | 0.004185 |
| 6 1 2 1 | 1 3 1 3 | 85 57 | (+) 11173 | 0.004578 |
| 7 1 3 1 | 13 2 1 2 | 112 29 | (-) 5656 | -0.005829 |
| 7 1 3 1 | 14 2 1 2 | 113 29 | (-) 5657 | 0.004034 |
| 7 1 3 1 | 13 3 1 3 | 112 57 | (-) 11200 | -0.003702 |
| 7 1 3 1 | 12 4 1 3 | 111 58 | (+) 11397 | -0.004203 |
| 7 1 3 1 | 12 4 1 3 | 111 58 | (-) 11397 | 0.005283 |
| 7 1 3 1 | 9 7 1 3 | 108 61 | (-) 11988 | 0.003218 |
| 1 1 5 1 | 27 2 1 2 | 141 29 | (+) 5685 | 0.003465 |
| 1 1 5 1 | 27 2 1 2 | 141 29 | (-) 5685 | -0.005836 |
| 1 1 5 1 | 3 2 2 2 | 144 29 | (-) 5688 | 0.003226 |
| 1 1 5 1 | 15 2 2 2 | 156 29 | (+) 5700 | 0.003465 |
| 1 1 5 1 | 15 2 2 2 | 156 29 | (-) 5700 | -0.005836 |
| 1 1 5 1 | 18 2 2 2 | 159 29 | (-) 5703 | 0.003226 |
| 1 1 5 1 | 13 3 1 3 | 127 57 | (-) 11215 | -0.003702 |
| 1 1 5 1 | 12 4 1 3 | 126 58 | (+) 11412 | -0.004203 |
| 1 1 5 1 | 12 4 1 3 | 126 58 | (-) 11412 | 0.005283 |
| 1 1 5 1 | 9 7 1 3 | 123 61 | (-) 12003 | 0.003218 |
| 2 1 6 1 | 5 2 1 3 | 173 56 | (+) 11063 | 0.004096 |
| 2 1 6 1 | 1 3 1 3 | 169 57 | (-) 11257 | -0.003146 |
| 3 1 7 1 | 15 2 1 3 | 198 56 | (-) 11088 | -0.008088 |
| 5 2 1 2 | 27 5 2 1 | 55 86 | (-) 16885 | 0.003885 |
| 5 2 1 2 | 26 6 2 1 | 54 87 | (-) 17082 | 0.003392 |
| 2 2 6 2 | 2 3 1 1 | 170 84 | (-) 16604 | 0.003640 |
| 2 2 6 2 | 6 3 1 1 | 174 84 | (+) 16608 | -0.003290 |
| 2 2 6 2 | 6 3 1 1 | 174 84 | (-) 16608 | -0.004166 |
| 5 3 1 3 | 12 5 2 1 | 40 101 | (-) 19840 | 0.003885 |
| 5 3 1 3 | 11 6 2 1 | 39 102 | (-) 20037 | 0.003392 |
| 1 3 5 3 | 14 3 2 1 | 155 99 | (-) 19559 | 0.003640 |
| 1 3 5 3 | 18 3 2 1 | 159 99 | (+) 19563 | -0.003290 |
| 1 3 5 3 | 18 3 2 1 | 159 99 | (-) 19563 | -0.004166 |
| 1 5 5 5 | 3 2 1 2 | 117 141 | (-) 27837 | 0.003789 |
| 3 5 7 5 | 14 2 1 2 | 197 141 | (-) 27917 | 0.003921 |
| 5 6 1 6 | 28 3 3 1 | 84 170 | (-) 33546 | 0.003195 |
| 6 6 2 6 | 2 1 1 1 | 86 168 | (+) 33152 | 0.003429 |
| 6 6 2 6 | 2 1 1 1 | 86 168 | (-) 33152 | 0.004698 |
| 6 6 2 6 | 4 1 1 1 | 88 168 | (-) 33154 | -0.003485 |
| 6 6 2 6 | 6 1 1 1 | 90 168 | (+) 33156 | -0.004312 |
| 6 6 2 6 | 6 1 1 1 | 90 168 | (-) 33156 | -0.005615 |
| 6 6 2 6 | 3 2 1 1 | 87 169 | (+) 33351 | -0.003802 |
| 6 6 2 6 | 4 3 1 1 | 88 170 | (+) 33550 | -0.003503 |
| 6 6 2 6 | 4 3 1 1 | 88 170 | (-) 33550 | -0.004480 |
| 1 6 5 6 | 23 7 2 1 | 164 174 | (-) 34418 | 0.004081 |
| 2 6 6 6 | 2 1 1 1 | 170 168 | (-) 33236 | -0.005581 |
| 2 6 6 6 | 1 2 1 1 | 169 169 | (-) 33433 | -0.008671 |
| 5 7 1 7 | 15 1 3 1 | 71 183 | (+) 36107 | 0.003429 |
| 5 7 1 7 | 15 1 3 1 | 71 183 | (-) 36107 | 0.004698 |
| 5 7 1 7 | 17 1 3 1 | 73 183 | (-) 36109 | -0.003485 |
| 5 7 1 7 | 19 1 3 1 | 75 183 | (+) 36111 | -0.004312 |
| 5 7 1 7 | 19 1 3 1 | 75 183 | (-) 36111 | -0.005615 |
| 5 7 1 7 | 16 2 3 1 | 72 184 | (+) 36306 | -0.003802 |
| 5 7 1 7 | 13 3 3 1 | 69 185 | (-) 36501 | 0.003195 |
| 5 7 1 7 | 17 3 3 1 | 73 185 | (+) 36505 | -0.003503 |
| 5 7 1 7 | 17 3 3 1 | 73 185 | (-) 36505 | -0.004480 |
| 1 7 5 7 | 14 1 2 1 | 155 183 | (-) 36191 | -0.005581 |
| 1 7 5 7 | 13 2 2 1 | 154 184 | (-) 36388 | -0.008671 |
| 1 7 5 7 | 8 7 2 1 | 149 189 | (-) 37373 | 0.004081 |
| 2 2 5 1 | 15 1 2 3 | 111 31 | (-) 43497 | -0.007781 |
| 2 2 5 1 | 15 3 2 3 | 111 33 | (-) 43789 | 0.004192 |
| 6 1 1 2 | 2 1 2 1 | 17 46 | (+) 45593 | 0.004776 |
| 6 1 1 2 | 2 1 2 1 | 17 46 | (-) 45593 | 0.003888 |
| 6 1 1 2 | 1 1 3 1 | 31 46 | (-) 45607 | 0.009778 |
| 6 1 1 2 | 4 1 3 1 | 34 46 | (-) 45610 | 0.003836 |
| 6 1 1 2 | 1 2 3 1 | 31 47 | (+) 45753 | 0.003971 |
| 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | -0.011638 |
| 1 1 6 2 | 1 1 1 1 | 112 46 | (-) 45688 | 0.004434 |
| 2 6 5 5 | 15 2 2 2 | 111 97 | (+) 53133 | 0.003902 |
| 2 6 5 5 | 15 3 2 2 | 111 98 | (+) 53279 | 0.005222 |
| 2 6 5 5 | 15 3 2 2 | 111 98 | (-) 53279 | -0.003201 |
| 4 3 6 1 | 8 1 1 3 | 119 31 | (-) 64821 | -0.007781 |
| 4 3 6 1 | 8 3 1 3 | 119 33 | (-) 65113 | 0.004192 |
| 7 1 1 3 | 2 1 2 1 | 17 54 | (+) 68077 | 0.004776 |
| 7 1 1 3 | 2 1 2 1 | 17 54 | (-) 68077 | 0.003888 |
| 7 1 1 3 | 1 1 3 1 | 31 54 | (-) 68091 | 0.009778 |
| 7 1 1 3 | 4 1 3 1 | 34 54 | (-) 68094 | 0.003836 |
| 7 1 1 3 | 1 2 3 1 | 31 55 | (+) 68237 | 0.003971 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.011638 |
| 1 1 7 3 | 1 1 1 1 | 120 54 | (-) 68180 | 0.004434 |
| 4 7 6 5 | 8 2 1 2 | 119 97 | (+) 74457 | 0.003902 |
| 4 7 6 5 | 8 3 1 2 | 119 98 | (+) 74603 | 0.005222 |
| 4 7 6 5 | 8 3 1 2 | 119 98 | (-) 74603 | -0.003201 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.199397
Printed all double excitations greater than 0.003105
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 87016
Converging for 3 roots.
Vector nr. 21 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 22 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 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= 0.716407
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1798459997 4.8938585958
2 0.5706903944 15.5292755860
3 0.6956737905 18.9302467991
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.251516153441145
@@ 6 2 -198.860671758752289
@@ 6 3 -198.735688362580674
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8939 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.3786 %
Double Excitation Contribution : 24.6214 %
||T1||/||T2|| : 1.7497
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 | | 0.859155 |
+-----------------------------------------------------------------------------+
| 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | 0.457610 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.173642
Printed all double excitations greater than 0.099240
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5293 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.3978 %
Double Excitation Contribution : 80.6022 %
||T1||/||T2|| : 0.4906
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 | | 0.088903 |
| 5 2 | 1 1 | 46 | | 0.420608 |
+-----------------------------------------------------------------------------+
| 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | -0.849234 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9518
Printed all single excitations greater than 0.088086
Printed all double excitations greater than 0.179558
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.9302 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6252 %
Double Excitation Contribution : 8.3748 %
||T1||/||T2|| : 3.3077
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 | | 0.942741 |
+-----------------------------------------------------------------------------+
| 7 2 3 1 | 5 12 1 3 | 104 42 | 8222 | 0.179481 |
| 5 5 1 6 | 22 15 1 1 | 22 125 | 24574 | -0.058062 |
| 6 1 1 1 | 14 8 1 3 | 14 62 | 37828 | 0.060628 |
| 5 5 2 5 | 4 12 1 2 | 49 151 | 50857 | -0.061166 |
| 1 5 6 5 | 24 12 1 2 | 135 151 | 50943 | -0.058637 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.191442
Printed all double excitations greater than 0.057878
Vector nr. 21 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 22 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.695674
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.179982 4.897553
2 0.571329 15.546658
3 0.695660 18.929882
Converged root to diff. 0.000013 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -198.735701758323188
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8976 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.4390 %
Double Excitation Contribution : 24.5610 %
||T1||/||T2|| : 1.7526
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 | | 0.859504 |
+-----------------------------------------------------------------------------+
| 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | 0.456976 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.173711
Printed all double excitations greater than 0.099118
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5467 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.3721 %
Double Excitation Contribution : 80.6279 %
||T1||/||T2|| : 0.4902
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 | | 0.089097 |
| 5 2 | 1 1 | 46 | | 0.420246 |
+-----------------------------------------------------------------------------+
| 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | -0.849330 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9518
Printed all single excitations greater than 0.088028
Printed all double excitations greater than 0.179586
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.9299 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6478 %
Double Excitation Contribution : 8.3522 %
||T1||/||T2|| : 3.3125
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 | | 0.942864 |
+-----------------------------------------------------------------------------+
| 7 2 3 1 | 5 12 1 3 | 104 42 | 8222 | 0.179142 |
| 5 5 1 6 | 22 15 1 1 | 22 125 | 24574 | -0.057969 |
| 6 1 1 1 | 14 8 1 3 | 14 62 | 37828 | 0.060570 |
| 5 5 2 5 | 4 12 1 2 | 49 151 | 50857 | -0.061037 |
| 1 5 6 5 | 24 12 1 2 | 135 151 | 50943 | -0.058557 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.191466
Printed all double excitations greater than 0.057800
Vector nr. 21 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 22 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.571329
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.180772 4.919057
2 0.575020 15.647087
Vector nr. 21 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 22 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.575020
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.180749 4.918441
2 0.574915 15.644245
Vector nr. 21 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 22 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.574915
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.180750 4.918458
2 0.574918 15.644328
Converged root to diff. -0.000003 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -198.856443676494905
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9185 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.7764 %
Double Excitation Contribution : 24.2236 %
||T1||/||T2|| : 1.7687
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 | | 0.861455 |
+-----------------------------------------------------------------------------+
| 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | 0.453434 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.174099
Printed all double excitations greater than 0.098435
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6443 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.2293 %
Double Excitation Contribution : 80.7707 %
||T1||/||T2|| : 0.4879
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 | | 0.090295 |
| 5 2 | 1 1 | 46 | | 0.418180 |
+-----------------------------------------------------------------------------+
| 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | -0.849871 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9515
Printed all single excitations greater than 0.087703
Printed all double excitations greater than 0.179745
Vector nr. 21 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.180750
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.183005 4.979828
Vector nr. 21 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.183005
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.182992 4.979472
Converged root to diff. 0.000013 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -199.248369919629198
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9795 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.7047 %
Double Excitation Contribution : 23.2953 %
||T1||/||T2|| : 1.8146
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 | | 0.866792 |
+-----------------------------------------------------------------------------+
| 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | 0.443531 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.175162
Printed all double excitations greater than 0.096530
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 173886
Converging for 1 roots.
Vector nr. 24 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= 0.178609
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1702194681 4.6319073456
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.261142685048782
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6319 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1060 %
Double Excitation Contribution (+/-): 0.1514 % / 4.7426 %
||T1||/||T2|| : 4.4083
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 | | 0.962981 |
+-----------------------------------------------------------------------------+
| 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | 0.196104 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.195045
Printed all double excitations greater than 0.044245
Vector nr. 24 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.170219
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.170249 4.632702
Converged root to diff. -0.000029 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -199.261113499766054
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6327 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1085 %
Double Excitation Contribution (+/-): 0.1514 % / 4.7402 %
||T1||/||T2|| : 4.4095
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 | | 0.962996 |
+-----------------------------------------------------------------------------+
| 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | 0.196051 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.195047
Printed all double excitations greater than 0.044234
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 87016
Converging for 3 roots.
Vector nr. 25 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 26 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 27 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= 0.716407
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1798459997 4.8938585958
2 0.5706903944 15.5292755860
3 0.6956737905 18.9302467991
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.251516153441145
@@ 7 2 -198.860671758752289
@@ 7 3 -198.735688362580703
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8939 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.3786 %
Double Excitation Contribution : 24.6214 %
||T1||/||T2|| : 1.7497
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 | | 0.859155 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | 0.457610 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.173642
Printed all double excitations greater than 0.099240
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5293 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.3978 %
Double Excitation Contribution : 80.6022 %
||T1||/||T2|| : 0.4906
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 | | 0.088903 |
| 5 3 | 1 1 | 54 | | 0.420608 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | -0.849234 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9518
Printed all single excitations greater than 0.088086
Printed all double excitations greater than 0.179558
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.9302 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6252 %
Double Excitation Contribution : 8.3748 %
||T1||/||T2|| : 3.3077
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 | | 0.942741 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 13 12 1 3 | 112 42 | 8230 | 0.179481 |
| 5 5 1 7 | 14 18 2 1 | 42 136 | 26772 | -0.058062 |
| 1 1 7 1 | 11 18 1 3 | 130 72 | 54004 | 0.060628 |
| 7 5 1 5 | 4 23 3 2 | 34 162 | 67048 | -0.061166 |
| 1 5 7 5 | 1 23 1 2 | 120 162 | 67134 | -0.058637 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.191442
Printed all double excitations greater than 0.057878
Vector nr. 25 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 26 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 27 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.695674
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.179982 4.897553
2 0.571329 15.546658
3 0.695660 18.929882
Converged root to diff. 0.000013 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -198.735701758323188
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8976 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.4390 %
Double Excitation Contribution : 24.5610 %
||T1||/||T2|| : 1.7526
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 | | 0.859504 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | 0.456976 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.173711
Printed all double excitations greater than 0.099118
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5467 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.3721 %
Double Excitation Contribution : 80.6279 %
||T1||/||T2|| : 0.4902
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 | | 0.089097 |
| 5 3 | 1 1 | 54 | | 0.420246 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | -0.849330 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9518
Printed all single excitations greater than 0.088028
Printed all double excitations greater than 0.179586
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.9299 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6478 %
Double Excitation Contribution : 8.3522 %
||T1||/||T2|| : 3.3125
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 | | 0.942864 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 13 12 1 3 | 112 42 | 8230 | 0.179142 |
| 5 5 1 7 | 14 18 2 1 | 42 136 | 26772 | -0.057969 |
| 1 1 7 1 | 11 18 1 3 | 130 72 | 54004 | 0.060570 |
| 7 5 1 5 | 4 23 3 2 | 34 162 | 67048 | -0.061037 |
| 1 5 7 5 | 1 23 1 2 | 120 162 | 67134 | -0.058557 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.191466
Printed all double excitations greater than 0.057800
Vector nr. 25 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 26 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.571329
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.180772 4.919057
2 0.575020 15.647087
Vector nr. 25 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 26 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.575020
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.180749 4.918441
2 0.574915 15.644245
Vector nr. 25 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 26 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.574915
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.180750 4.918458
2 0.574918 15.644328
Converged root to diff. -0.000003 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -198.856443676494905
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9185 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.7764 %
Double Excitation Contribution : 24.2236 %
||T1||/||T2|| : 1.7687
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 | | 0.861455 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | 0.453434 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.174099
Printed all double excitations greater than 0.098435
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6443 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.2293 %
Double Excitation Contribution : 80.7707 %
||T1||/||T2|| : 0.4879
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 | | 0.090295 |
| 5 3 | 1 1 | 54 | | 0.418180 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | -0.849871 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9515
Printed all single excitations greater than 0.087703
Printed all double excitations greater than 0.179745
Vector nr. 25 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.180750
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.183005 4.979828
Vector nr. 25 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.183005
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.182992 4.979472
Converged root to diff. 0.000013 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -199.248369919629226
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9795 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.7047 %
Double Excitation Contribution : 23.2953 %
||T1||/||T2|| : 1.8146
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 | | 0.866792 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | 0.443531 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.175162
Printed all double excitations greater than 0.096530
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 173886
Converging for 1 roots.
Vector nr. 28 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= 0.178609
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1702194681 4.6319073456
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.261142685048782
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6319 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1060 %
Double Excitation Contribution (+/-): 0.1514 % / 4.7426 %
||T1||/||T2|| : 4.4083
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 | | 0.962981 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | 0.196104 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.195045
Printed all double excitations greater than 0.044245
Vector nr. 28 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.170219
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.170249 4.632702
Converged root to diff. -0.000029 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -199.261113499766054
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6327 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1085 %
Double Excitation Contribution (+/-): 0.1514 % / 4.7402 %
||T1||/||T2|| : 4.4095
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 | | 0.962996 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | 0.196051 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.195047
Printed all double excitations greater than 0.044234
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 82232
Converging for 3 roots.
Vector nr. 29 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 30 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 31 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= 0.800490
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2667219432 7.2578732732
2 0.6077296351 16.5371645958
3 0.7973036944 21.6957371602
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -199.164640209934106
@@ 8 2 -198.823632518042530
@@ 8 3 -198.634058458720489
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2579 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0528 %
Double Excitation Contribution : 99.9472 %
||T1||/||T2|| : 0.0230
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 | | -0.012466 |
| 3 6 | 1 1 | 71 | | 0.012466 |
| 6 3 | 1 1 | 40 | | 0.007650 |
| 7 2 | 1 1 | 25 | | -0.007650 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | -0.694387 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | 0.694387 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.004595
Printed all double excitations greater than 0.199947
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5372 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2146 %
Double Excitation Contribution : 99.7854 %
||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 7 | 1 1 | 86 | | -0.028194 |
| 3 6 | 1 1 | 71 | | -0.028194 |
| 6 3 | 1 1 | 40 | | -0.013406 |
| 7 2 | 1 1 | 25 | | -0.013406 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | -0.687404 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | -0.687404 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.009264
Printed all double excitations greater than 0.199785
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.6957 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4424 %
Double Excitation Contribution : 8.5576 %
||T1||/||T2|| : 3.2689
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 | | 0.670246 |
| 3 6 | 1 1 | 71 | | 0.670246 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 25 5 3 1 | 81 29 | 5625 | 0.132099 |
| 6 3 2 2 | 12 5 1 1 | 96 29 | 5640 | 0.132099 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.191251
Printed all double excitations greater than 0.058507
Vector nr. 29 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 30 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 31 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.797304
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.266811 7.260306
2 0.607981 16.544015
3 0.797304 21.695750
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -198.634057984916950
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2603 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0528 %
Double Excitation Contribution : 99.9472 %
||T1||/||T2|| : 0.0230
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 | | -0.012466 |
| 3 6 | 1 1 | 71 | | 0.012466 |
| 6 3 | 1 1 | 40 | | 0.007650 |
| 7 2 | 1 1 | 25 | | -0.007650 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | -0.694387 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | 0.694387 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.004595
Printed all double excitations greater than 0.199947
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5440 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2153 %
Double Excitation Contribution : 99.7847 %
||T1||/||T2|| : 0.0465
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 | | -0.028254 |
| 3 6 | 1 1 | 71 | | -0.028254 |
| 6 3 | 1 1 | 40 | | -0.013418 |
| 7 2 | 1 1 | 25 | | -0.013418 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | -0.687387 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | -0.687387 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.009280
Printed all double excitations greater than 0.199785
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.6958 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4450 %
Double Excitation Contribution : 8.5550 %
||T1||/||T2|| : 3.2694
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 | | 0.670257 |
| 3 6 | 1 1 | 71 | | 0.670257 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 25 5 3 1 | 81 29 | 5625 | 0.132073 |
| 6 3 2 2 | 12 5 1 1 | 96 29 | 5640 | 0.132073 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.191254
Printed all double excitations greater than 0.058498
Vector nr. 29 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 30 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.607981
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.271917 7.399241
2 0.621916 16.923190
Vector nr. 29 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 30 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.621916
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.271555 7.389386
2 0.620954 16.897022
Vector nr. 29 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 30 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.620954
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.271580 7.390068
2 0.621021 16.898835
Converged root to diff. -0.000067 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -198.810341377107875
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3901 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0548 %
Double Excitation Contribution : 99.9452 %
||T1||/||T2|| : 0.0234
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 | | -0.012791 |
| 3 6 | 1 1 | 71 | | 0.012791 |
| 6 3 | 1 1 | 40 | | 0.007769 |
| 7 2 | 1 1 | 25 | | -0.007769 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | -0.694297 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | 0.694297 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.004684
Printed all double excitations greater than 0.199945
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8988 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2609 %
Double Excitation Contribution : 99.7391 %
||T1||/||T2|| : 0.0511
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | -0.031531 |
| 3 6 | 1 1 | 71 | | -0.031531 |
| 6 3 | 1 1 | 40 | | -0.014380 |
| 7 2 | 1 1 | 25 | | -0.014380 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | -0.686176 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | -0.686176 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.010216
Printed all double excitations greater than 0.199739
Vector nr. 29 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.271580
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.280090 7.621638
Vector nr. 29 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.280090
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.279896 7.616353
Vector nr. 29 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.279896
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.279900 7.616474
Converged root to diff. -0.000004 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -199.151461874622953
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6165 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0583 %
Double Excitation Contribution : 99.9417 %
||T1||/||T2|| : 0.0242
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | -0.013312 |
| 3 6 | 1 1 | 71 | | 0.013312 |
| 6 3 | 1 1 | 40 | | 0.007971 |
| 7 2 | 1 1 | 25 | | -0.007971 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | -0.694164 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | 0.694164 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.004829
Printed all double excitations greater than 0.199942
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 164364
Converging for 1 roots.
Vector nr. 32 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.428715
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2787447473 7.5850304147
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -199.152617405838527
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5850 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2307 %
Double Excitation Contribution (+/-): 0.0878 % / 99.6815 %
||T1||/||T2|| : 0.0481
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 | | -0.026581 |
| 3 6 | 1 1 | 71 | | -0.026581 |
| 6 3 | 1 1 | 40 | | 0.015585 |
| 7 2 | 1 1 | 25 | | 0.015585 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | -0.693346 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | -0.693346 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.009606
Printed all double excitations greater than 0.199769
Vector nr. 32 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.278745
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.282252 7.680459
Vector nr. 32 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.282252
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.282172 7.678297
Converged root to diff. 0.000079 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -199.149189934854832
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6783 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2364 %
Double Excitation Contribution (+/-): 0.0874 % / 99.6762 %
||T1||/||T2|| : 0.0487
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | -0.027004 |
| 3 6 | 1 1 | 71 | | -0.027004 |
| 6 3 | 1 1 | 40 | | 0.015753 |
| 7 2 | 1 1 | 25 | | 0.015753 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | -0.693281 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | -0.693281 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.009724
Printed all double excitations greater than 0.199763
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -198.7450904292
Total MP2 energy: -199.4054941730
Total CC2 energy: -199.4169715890
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.8597472 | 23.39491 | 188692.691 | 92.41 |
| ^1Ag | 2 | 0.8639891 | 23.51034 | 189623.689 | 92.43 |
| ^1Ag | 3 | 0.8804843 | 23.95920 | 193243.957 | 93.39 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.8127822 | 22.11693 | 178385.080 | 98.27 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.1267348 | 3.44863 | 27815.081 | 94.43 |
| ^1B3u | 2 | 0.7443256 | 20.25413 | 163360.590 | 91.43 |
| ^1B3u | 3 | 0.7627994 | 20.75683 | 167415.108 | 92.92 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.0856421 | 2.33044 | 18796.257 | 98.52 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.1267348 | 3.44863 | 27815.081 | 94.43 |
| ^1B2u | 2 | 0.7443256 | 20.25413 | 163360.590 | 91.43 |
| ^1B2u | 3 | 0.7627994 | 20.75683 | 167415.108 | 92.92 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.0856421 | 2.33044 | 18796.257 | 98.52 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.8597474 | 23.39492 | 188692.735 | 91.85 |
| ^1B1g | 2 | 0.8611872 | 23.43410 | 189008.751 | 92.23 |
| ^1B1g | 3 | 0.8985388 | 24.45049 | 197206.478 | 93.29 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.8445234 | 22.98065 | 185351.468 | 97.47 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.4985213 | 13.56545 | 109412.767 | 96.54 |
| ^1B1u | 2 | 0.7754961 | 21.10232 | 170201.716 | 93.34 |
| ^1B1u | 3 | 0.8289879 | 22.55791 | 181941.814 | 91.91 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.1817198 | 4.94485 | 39882.895 | 99.51 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.2180319 | 5.93295 | 47852.463 | 92.93 |
| ^1B2g | 2 | 0.6719323 | 18.28421 | 147472.096 | 93.07 |
| ^1B2g | 3 | 0.8299408 | 22.58384 | 182150.949 | 91.51 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.1874381 | 5.10045 | 41137.897 | 98.30 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.2180319 | 5.93295 | 47852.463 | 92.93 |
| ^1B3g | 2 | 0.6719323 | 18.28421 | 147472.096 | 93.07 |
| ^1B3g | 3 | 0.8299408 | 22.58384 | 182150.949 | 91.51 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.1874381 | 5.10045 | 41137.897 | 98.30 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.7754961 | 21.10232 | 170201.710 | 93.34 |
| ^1Au | 2 | 0.7769678 | 21.14237 | 170524.714 | 93.51 |
| ^1Au | 3 | 0.9816596 | 26.71232 | 215449.369 | 91.83 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.7630407 | 20.76339 | 167468.071 | 97.48 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -198.5572244226
2 ^1Ag -198.5529824809
3 ^1Ag -198.5364873257
1 ^3Ag -198.6041893543
1 ^1B3u -199.2902367521
2 ^1B3u -198.6726459683
3 ^1B3u -198.6541722225
1 ^3B3u -199.3313295376
1 ^1B2u -199.2902367521
2 ^1B2u -198.6726459683
3 ^1B2u -198.6541722225
1 ^3B2u -199.3313295376
1 ^1B1g -198.5572242212
2 ^1B1g -198.5557843454
3 ^1B1g -198.5184327516
1 ^3B1g -198.5724481513
1 ^1B1u -198.9184503384
2 ^1B1u -198.6414755050
3 ^1B1u -198.5879836780
1 ^3B1u -199.2352517453
1 ^1B2g -199.1989397223
2 ^1B2g -198.7450392722
3 ^1B2g -198.5870307914
1 ^3B2g -199.2295335384
1 ^1B3g -199.1989397223
2 ^1B3g -198.7450392722
3 ^1B3g -198.5870307914
1 ^3B3g -199.2295335384
1 ^1Au -198.6414755309
2 ^1Au -198.6400038148
3 ^1Au -198.4353120251
1 ^3Au -198.6539309047
Total SCF energy: -198.7450904292
Total RSTAR energy: -199.4169715890
Total CCSD energy: -199.4048797108
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.4069328 | 11.07321 | 89311.430 | 0.17 |
| ^1Ag | 2 | 0.4115376 | 11.19851 | 90322.052 | 0.29 |
| ^1Ag | 3 | 0.7822249 | 21.28542 | 171678.512 | 36.67 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.8145542 | 22.16515 | 178773.974 | 98.37 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.1206572 | 3.28325 | 26481.190 | 91.39 |
| ^1B3u | 2 | 0.7667037 | 20.86307 | 168272.015 | 94.81 |
| ^1B3u | 3 | 0.7932496 | 21.58542 | 174098.168 | 30.37 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.0815788 | 2.21987 | 17904.481 | 98.14 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.1206572 | 3.28325 | 26481.190 | 91.39 |
| ^1B2u | 2 | 0.7667037 | 20.86307 | 168272.015 | 94.81 |
| ^1B2u | 3 | 0.7932496 | 21.58542 | 174098.168 | 30.37 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.0815788 | 2.21987 | 17904.481 | 98.14 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.4069344 | 11.07325 | 89311.767 | 0.09 |
| ^1B1g | 2 | 0.8764212 | 23.84863 | 192352.211 | 87.57 |
| ^1B1g | 3 | 0.8800374 | 23.94704 | 193145.889 | 94.33 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.3991790 | 10.86221 | 87609.670 | 0.34 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.4959512 | 13.49552 | 108848.699 | 94.57 |
| ^1B1u | 2 | 0.7980685 | 21.71655 | 175155.785 | 94.06 |
| ^1B1u | 3 | 0.8640251 | 23.51132 | 189631.589 | 89.70 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.1636357 | 4.45275 | 35913.893 | 99.47 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.1995074 | 5.42887 | 43786.813 | 85.95 |
| ^1B2g | 2 | 0.6980594 | 18.99516 | 153206.329 | 92.45 |
| ^1B2g | 3 | 0.7164067 | 19.49442 | 157233.084 | 14.36 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.1786086 | 4.86019 | 39200.058 | 97.26 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.1995074 | 5.42887 | 43786.813 | 85.95 |
| ^1B3g | 2 | 0.6980594 | 18.99516 | 153206.329 | 92.45 |
| ^1B3g | 3 | 0.7164067 | 19.49442 | 157233.084 | 14.36 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.1786086 | 4.86019 | 39200.058 | 97.26 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.4265604 | 11.60730 | 93619.182 | 0.12 |
| ^1Au | 2 | 0.7980677 | 21.71653 | 175155.602 | 94.06 |
| ^1Au | 3 | 0.8004896 | 21.78243 | 175687.160 | 94.70 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.4287150 | 11.66593 | 94092.062 | 0.50 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -198.9979468889
2 ^1Ag -198.9933421582
3 ^1Ag -198.6226548455
1 ^3Ag -198.5903255411
1 ^1B3u -199.2842225318
2 ^1B3u -198.6381759898
3 ^1B3u -198.6116300837
1 ^3B3u -199.3233008932
1 ^1B2u -199.2842225318
2 ^1B2u -198.6381759898
3 ^1B2u -198.6116300837
1 ^3B2u -199.3233008932
1 ^1B1g -198.9979453526
2 ^1B1g -198.5284585410
3 ^1B1g -198.5248422791
1 ^3B1g -199.0057006806
1 ^1B1u -198.9089285436
2 ^1B1u -198.6068112270
3 ^1B1u -198.5408546084
1 ^3B1u -199.2412439743
1 ^1B2g -199.2053723101
2 ^1B2g -198.7068203061
3 ^1B2g -198.6884730584
1 ^3B2g -199.2262711011
1 ^1B3g -199.2053723101
2 ^1B3g -198.7068203061
3 ^1B3g -198.6884730584
1 ^3B3g -199.2262711011
1 ^1Au -198.9783193285
2 ^1Au -198.6068120605
3 ^1Au -198.6043901015
1 ^3Au -198.9761647294
Total SCF energy: -198.7450904292
Total RSTAR energy: -199.4048797108
Total CC3 energy: -199.4313621531
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.2549858 | 6.93852 | 55962.912 | 0.09 |
| ^1Ag | 2 | 0.2628183 | 7.15165 | 57681.959 | 0.17 |
| ^1Ag | 3 | 0.6436981 | 17.51592 | 141275.412 | 14.63 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.8116512 | 22.08615 | 178136.856 | 96.55 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.1160244 | 3.15718 | 25464.409 | 87.54 |
| ^1B3u | 2 | 0.6429867 | 17.49656 | 141119.264 | 9.12 |
| ^1B3u | 3 | 0.7638956 | 20.78666 | 167655.711 | 92.58 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.0811690 | 2.20872 | 17814.532 | 97.40 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.1160244 | 3.15718 | 25464.409 | 87.54 |
| ^1B2u | 2 | 0.6429867 | 17.49656 | 141119.264 | 9.12 |
| ^1B2u | 3 | 0.7638956 | 20.78666 | 167655.711 | 92.58 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.0811690 | 2.20872 | 17814.532 | 97.40 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.2549867 | 6.93854 | 55963.104 | 0.05 |
| ^1B1g | 2 | 0.6506231 | 17.70435 | 142795.260 | 0.23 |
| ^1B1g | 3 | 0.8752848 | 23.81771 | 192102.817 | 88.25 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.2433901 | 6.62298 | 53417.943 | 0.18 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.4808288 | 13.08402 | 105529.721 | 91.92 |
| ^1B1u | 2 | 0.6210179 | 16.89876 | 136297.669 | 0.26 |
| ^1B1u | 3 | 0.6848924 | 18.63687 | 150316.506 | 5.50 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.1731661 | 4.71209 | 38005.559 | 99.40 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.1829922 | 4.97947 | 40162.153 | 76.70 |
| ^1B2g | 2 | 0.5749185 | 15.64433 | 126180.020 | 19.23 |
| ^1B2g | 3 | 0.6956604 | 18.92988 | 152679.807 | 91.65 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.1702487 | 4.63270 | 37365.260 | 95.11 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.1829922 | 4.97947 | 40162.153 | 76.70 |
| ^1B3g | 2 | 0.5749185 | 15.64433 | 126180.020 | 19.23 |
| ^1B3g | 3 | 0.6956604 | 18.92988 | 152679.807 | 91.65 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.1702487 | 4.63270 | 37365.260 | 95.11 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.2799003 | 7.61647 | 61431.010 | 0.06 |
| ^1Au | 2 | 0.6210208 | 16.89883 | 136298.305 | 0.26 |
| ^1Au | 3 | 0.7973042 | 21.69575 | 174988.037 | 91.45 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.2821722 | 7.67830 | 61929.643 | 0.24 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -199.1763763622
2 ^1Ag -199.1685438071
3 ^1Ag -198.7876640078
1 ^3Ag -198.6197109079
1 ^1B3u -199.3153377657
2 ^1B3u -198.7883754682
3 ^1B3u -198.6674665198
1 ^3B3u -199.3501931704
1 ^1B2u -199.3153377657
2 ^1B2u -198.7883754682
3 ^1B2u -198.6674665198
1 ^3B2u -199.3501931704
1 ^1B1g -199.1763754852
2 ^1B1g -198.7807390680
3 ^1B1g -198.5560773058
1 ^3B1g -199.1879720945
1 ^1B1u -198.9505333628
2 ^1B1u -198.8103442749
3 ^1B1u -198.7464697532
1 ^3B1u -199.2581960825
1 ^1B2g -199.2483699196
2 ^1B2g -198.8564436765
3 ^1B2g -198.7357017583
1 ^3B2g -199.2611134998
1 ^1B3g -199.2483699196
2 ^1B3g -198.8564436765
3 ^1B3g -198.7357017583
1 ^3B3g -199.2611134998
1 ^1Au -199.1514618746
2 ^1Au -198.8103413771
3 ^1Au -198.6340579849
1 ^3Au -199.1491899349
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 125722.114 56348.003
Date and time (Linux) : Sat Jan 25 07:26:49 2020
Host name : nazare084.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 34 hours 55 minutes 25 seconds
Total wall time used in DALTON: 15 hours 39 minutes 9 seconds
Date and time (Linux) : Sat Jan 25 07:26:49 2020
Host name : nazare084.cluster
Reference in New Issue Copy Permalink