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BSE-PES/Data/diatomics/N2/QZ/n2_n2-12.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Thu Jan 23 20:25:05 2020
Host name : nazare090.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/N2/QZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVQZ
N2/Scan
Dalton Run w/o symmetry
AtomTypes=1 Charge=0 Cartesian
Charge=7.0 Atoms=2
N 0.0000000 0.0000000000 0.000
N 0.00000000 0.0000000000 1.200
*******************************************************************
*********** 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: 7.00000
Number of symmetry independent centers: 2
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 7 :
"/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
----------------------------
7 : 0.00000000 0.00000000 0.60000000 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
---------------
N _1 14.003074
N _2 14.003074
Total mass: 28.006148 amu
Natural abundance: 99.261 %
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
----------------------------------------------------------------------
N 2 7.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
----------------------------------------------------------------------
total: 2 14.0000 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
N / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 0.6000000000
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.6000000000
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
Symmetry Ag ( 1)
1 N z [ 3 - 6 ]/2
Symmetry B3u ( 2)
2 N x [ 1 + 4 ]/2
Symmetry B2u ( 3)
3 N y [ 2 + 5 ]/2
Symmetry B1u ( 5)
4 N z [ 3 + 6 ]/2
Symmetry B2g ( 6)
5 N x [ 1 - 4 ]/2
Symmetry B3g ( 7)
6 N y [ 2 - 5 ]/2
Interatomic separations (in Angstrom):
--------------------------------------
N _1 N _2
------ ------
N _1: 0.000000
N _2: 0.635013 0.000000
Max interatomic separation is 0.6350 Angstrom ( 1.2000 Bohr)
between atoms 2 and 1, "N _2" and "N _1".
Min YX interatomic separation is 0.6350 Angstrom ( 1.2000 Bohr)
@ WARNING: Number of short HX and YX bond lengths: 0 1
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
@ WARNING: but "Angstrom" was not specified in .mol file
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: N _2 N _1 0.635013
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 2.823307 0.000000 1.000000 0.000000
IC 2.823307 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 179002.48 MHz ( 5.970880 cm-1)
@ Nuclear repulsion energy : 40.833333333333 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 30 16 16 8 30 16 16 8
Symmetry Ag ( 1)
1 N s 1 + 2
2 N s 3 + 4
3 N s 5 + 6
4 N s 7 + 8
5 N s 9 + 10
6 N pz 15 - 16
7 N pz 21 - 22
8 N pz 27 - 28
9 N pz 33 - 34
10 N dxx 35 + 36
11 N dyy 41 + 42
12 N dzz 45 + 46
13 N dxx 47 + 48
14 N dyy 53 + 54
15 N dzz 57 + 58
16 N dxx 59 + 60
17 N dyy 65 + 66
18 N dzz 69 + 70
19 N fxxz 75 - 76
20 N fyyz 85 - 86
21 N fzzz 89 - 90
22 N fxxz 95 - 96
23 N fyyz 105 - 106
24 N fzzz 109 - 110
25 N g500 111 + 112
26 N g500 117 + 118
27 N g500 121 + 122
28 N g500 131 + 132
29 N g500 135 + 136
30 N g500 139 + 140
Symmetry B3u( 2)
31 N px 11 + 12
32 N px 17 + 18
33 N px 23 + 24
34 N px 29 + 30
35 N dxz 39 - 40
36 N dxz 51 - 52
37 N dxz 63 - 64
38 N fxxx 71 + 72
39 N fxyy 77 + 78
40 N fxzz 81 + 82
41 N fxxx 91 + 92
42 N fxyy 97 + 98
43 N fxzz 101 + 102
44 N g500 115 - 116
45 N g500 125 - 126
46 N g500 129 - 130
Symmetry B2u( 3)
47 N py 13 + 14
48 N py 19 + 20
49 N py 25 + 26
50 N py 31 + 32
51 N dyz 43 - 44
52 N dyz 55 - 56
53 N dyz 67 - 68
54 N fxxy 73 + 74
55 N fyyy 83 + 84
56 N fyzz 87 + 88
57 N fxxy 93 + 94
58 N fyyy 103 + 104
59 N fyzz 107 + 108
60 N g500 119 - 120
61 N g500 133 - 134
62 N g500 137 - 138
Symmetry B1g( 4)
63 N dxy 37 + 38
64 N dxy 49 + 50
65 N dxy 61 + 62
66 N fxyz 79 - 80
67 N fxyz 99 - 100
68 N g500 113 + 114
69 N g500 123 + 124
70 N g500 127 + 128
Symmetry B1u( 5)
71 N s 1 - 2
72 N s 3 - 4
73 N s 5 - 6
74 N s 7 - 8
75 N s 9 - 10
76 N pz 15 + 16
77 N pz 21 + 22
78 N pz 27 + 28
79 N pz 33 + 34
80 N dxx 35 - 36
81 N dyy 41 - 42
82 N dzz 45 - 46
83 N dxx 47 - 48
84 N dyy 53 - 54
85 N dzz 57 - 58
86 N dxx 59 - 60
87 N dyy 65 - 66
88 N dzz 69 - 70
89 N fxxz 75 + 76
90 N fyyz 85 + 86
91 N fzzz 89 + 90
92 N fxxz 95 + 96
93 N fyyz 105 + 106
94 N fzzz 109 + 110
95 N g500 111 - 112
96 N g500 117 - 118
97 N g500 121 - 122
98 N g500 131 - 132
99 N g500 135 - 136
100 N g500 139 - 140
Symmetry B2g( 6)
101 N px 11 - 12
102 N px 17 - 18
103 N px 23 - 24
104 N px 29 - 30
105 N dxz 39 + 40
106 N dxz 51 + 52
107 N dxz 63 + 64
108 N fxxx 71 - 72
109 N fxyy 77 - 78
110 N fxzz 81 - 82
111 N fxxx 91 - 92
112 N fxyy 97 - 98
113 N fxzz 101 - 102
114 N g500 115 + 116
115 N g500 125 + 126
116 N g500 129 + 130
Symmetry B3g( 7)
117 N py 13 - 14
118 N py 19 - 20
119 N py 25 - 26
120 N py 31 - 32
121 N dyz 43 + 44
122 N dyz 55 + 56
123 N dyz 67 + 68
124 N fxxy 73 - 74
125 N fyyy 83 - 84
126 N fyzz 87 - 88
127 N fxxy 93 - 94
128 N fyyy 103 - 104
129 N fyzz 107 - 108
130 N g500 119 + 120
131 N g500 133 + 134
132 N g500 137 + 138
Symmetry Au ( 8)
133 N dxy 37 - 38
134 N dxy 49 - 50
135 N dxy 61 - 62
136 N fxyz 79 + 80
137 N fxyz 99 + 100
138 N g500 113 - 114
139 N g500 123 - 124
140 N g500 127 - 128
Symmetries of electric field: B3u(2) B2u(3) B1u(5)
Symmetries of magnetic field: B3g(7) B2g(6) B1g(4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
All dipole components are zero by symmetry
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 6230657 ( 12.8% )
HERMIT - Megabytes written: 71.348
Time used in TWOINT is 2.59 seconds
Total CPU time used in HERMIT: 2.80 seconds
Total wall time used in HERMIT: 0.71 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3 3 3 3 3
NCCEXCI for triplet: 3 3 3 3 3 3 3 3
*** Output from Huckel module :
Using EWMO model: F
Using EHT model: T
Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0
Huckel EHT eigenvalues for symmetry : 1
-16.032202 -1.436951 -0.278945
Huckel EHT eigenvalues for symmetry : 2
-0.759266
Huckel EHT eigenvalues for symmetry : 3
-0.759266
Huckel EHT eigenvalues for symmetry : 5
-15.709342 -0.763973 -0.056188
Huckel EHT eigenvalues for symmetry : 6
-0.258134
Huckel EHT eigenvalues for symmetry : 7
-0.258134
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Thu Jan 23 20:25:07 2020
Host name : nazare090.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 14
@ 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 7 | 3 1 1 0 2 0 0 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 14 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 0.24 seconds
WALL time used in FORMSUP is 0.24 seconds
@ 1 -105.836624322 6.88D+00 -1.06D+02 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.944354
@ MULPOP N _1 0.00; N _2 0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -106.854841521 2.02D+00 -1.02D+00 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.890974
@ MULPOP N _1 -0.00; N _2 -0.00;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -106.955155727 2.41D-01 -1.00D-01 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.914627
@ MULPOP N _1 0.00; N _2 0.00;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -106.960026365 6.87D-02 -4.87D-03 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.914344
@ MULPOP N _1 0.00; N _2 0.00;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -106.960470009 7.05D-03 -4.44D-04 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.914542
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 6 -106.960475229 1.22D-03 -5.22D-06 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.914572
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 7 -106.960475344 1.02D-04 -1.15D-07 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.914565
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 8 -106.960475345 1.19D-05 -9.08D-10 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.914566
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 9 -106.960475345 1.19D-06 -1.54D-11 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.914566
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 10 -106.960475345 2.66D-07 -1.42D-13 3 1 1 0 2 0 0 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -106.960475344645 2.66D-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 : 14
Orbital occupations : 3 1 1 0 2 0 0 0
Sym Hartree-Fock orbital energies
1 Ag -15.68572432 -1.60887868 -0.65798773 0.29837125 0.39240833
0.79231881 1.08250855 1.19023208 1.81459616 2.53644828
2.70993264 3.03954423 3.22395226 3.61191638 5.26483353
6.49882150 6.71259663 7.13755429 8.03503983 8.52797892
9.13449497 10.10486029 10.14932151
2 B3u -0.95475974 0.30230292 1.13538767 1.22303937 2.47671570
2.71626670 3.00856054 4.40753789 7.10431240 7.36222708
8.59566002 8.63517889 9.27265413 12.56896885 15.19132004
26.35028504
3 B2u -0.95475974 0.30230292 1.13538767 1.22303937 2.47671570
2.71626670 3.00856054 4.40753789 7.10431240 7.36222708
8.59566002 8.63517889 9.27265413 12.56896885 15.19132004
26.35028504
4 B1g 0.79231881 2.53644828 3.22395226 6.71259663 7.13755429
8.52797892 10.10486029 10.77425097
5 B1u -15.50143667 -0.59497180 0.27690636 0.60937766 1.00852243
1.17125084 1.41640384 2.18958395 2.62267895 2.81981140
3.59869856 4.03249876 4.41699384 4.73523517 6.56314634
7.72971808 7.86775712 7.98122975 8.21929427 10.07598032
10.10192951 13.48137571
6 B2g 0.33215211 0.72929306 1.43918105 2.27680082 3.17472348
3.21878188 3.85203857 5.90567516 8.23883607 8.57525706
9.03676325 10.83604930 11.12580425 14.61167635 19.34163403
29.66323512
7 B3g 0.33215211 0.72929306 1.43918105 2.27680082 3.17472348
3.21878188 3.85203857 5.90567516 8.23883607 8.57525706
9.03676325 10.83604930 11.12580425 14.61167635 19.34163403
29.66323512
8 Au 1.17125084 2.81981140 4.73523517 7.86775712 7.98122975
10.10192951 14.22909251 16.73655439
E(LUMO) : 0.27690636 au (symmetry 5)
- E(HOMO) : -0.59497180 au (symmetry 5)
------------------------------------------
gap : 0.87187816 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.645 0.343
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -106.960475344645
@ Nuclear repulsion: 40.833333333333
@ Electronic energy: -147.793808677978
@ Final gradient norm: 0.000000266448
Date and time (Linux) : Thu Jan 23 20:25:07 2020
Host name : nazare090.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 23Jan20 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (Ag )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :s 0.7055 -0.0199 0.0006 -0.0817 0.0227 -0.0000 0.0745
2 N :s 0.0346 0.9310 0.0065 -0.1455 -0.0276 -0.0000 0.5746
3 N :s 0.0110 -0.0579 0.0130 0.5668 -0.8875 0.0000 -2.4786
4 N :s -0.0111 -0.2851 0.1829 -0.6080 -1.0544 0.0000 -2.8753
5 N :s -0.0089 -0.2309 0.2619 -2.8900 1.2276 -0.0000 1.9116
6 N :pz -0.0504 -0.6851 0.9526 0.2649 0.1703 0.0000 -0.3483
7 N :pz 0.0186 0.0578 -0.0554 0.0353 0.0099 -0.0000 0.7536
8 N :pz 0.0165 0.3137 -0.2624 -0.3722 -1.1880 0.0000 -6.0358
9 N :pz 0.0125 0.1596 -0.1272 -0.6219 -3.0790 0.0000 -3.1161
10 N :dxx -0.0030 -0.0027 0.0065 0.0293 -0.0123 -0.0885 -0.0408
11 N :dyy -0.0030 -0.0027 0.0065 0.0293 -0.0123 0.0885 -0.0408
12 N :dzz 0.0071 0.0134 -0.0189 0.0014 0.0018 0.0000 0.0099
13 N :dxx 0.0026 -0.0016 -0.0013 0.0703 -0.0339 0.3968 -0.0893
14 N :dyy 0.0026 -0.0016 -0.0013 0.0703 -0.0339 -0.3968 -0.0893
15 N :dzz -0.0323 -0.0131 0.0413 0.2770 -0.0426 -0.0000 0.1721
16 N :dxx -0.0008 0.0001 -0.0070 0.4924 -0.4540 -0.3052 -1.0559
17 N :dyy -0.0008 0.0001 -0.0070 0.4924 -0.4540 0.3052 -1.0559
18 N :dzz -0.0008 -0.0026 -0.0089 0.9021 0.4420 -0.0000 1.9210
19 N :fxxz 0.0008 -0.0008 -0.0027 -0.0110 -0.0029 0.0027 0.0057
20 N :fyyz 0.0008 -0.0008 -0.0027 -0.0110 -0.0029 -0.0027 0.0057
21 N :fzzz 0.0004 -0.0023 0.0006 -0.0224 -0.0025 0.0000 -0.0159
22 N :fxxz 0.0013 -0.0093 0.0051 -0.0200 0.0326 0.0037 0.3520
23 N :fyyz 0.0013 -0.0093 0.0051 -0.0200 0.0326 -0.0037 0.3520
24 N :fzzz 0.0028 -0.0084 0.0042 -0.0676 -0.0649 -0.0000 0.0463
25 N :g500 -0.0004 -0.0001 0.0005 0.0085 -0.0073 -0.0378 -0.0180
26 N :g500 -0.0009 -0.0001 0.0010 0.0170 -0.0147 -0.0000 -0.0359
27 N :g500 0.0023 0.0021 -0.0038 -0.0003 -0.0016 -0.0439 -0.0151
28 N :g500 -0.0004 -0.0001 0.0005 0.0085 -0.0073 0.0378 -0.0180
29 N :g500 0.0023 0.0021 -0.0038 -0.0003 -0.0016 0.0439 -0.0151
30 N :g500 0.0027 0.0023 -0.0050 -0.0017 0.0089 0.0000 0.0174
Orbital 8 9 10 11 12 13
1 N :s 0.1704 -0.1624 0.0000 -0.0670 -0.3429 -0.0000
2 N :s 1.0444 -0.5827 0.0000 0.2151 -0.8701 -0.0000
3 N :s -0.9254 3.6915 -0.0000 3.9938 2.4294 0.0000
4 N :s 5.4002 11.9977 -0.0000 -10.1806 -5.3103 0.0000
5 N :s 2.9707 -0.5883 0.0000 -2.2886 -2.0147 0.0000
6 N :pz 0.5070 -0.2931 -0.0000 -0.4654 0.4257 -0.0000
7 N :pz -1.0349 -6.8438 0.0000 4.4365 -1.4953 -0.0000
8 N :pz 5.4797 33.9756 -0.0000 -14.9911 5.6398 0.0000
9 N :pz 0.7661 2.0677 -0.0000 1.3844 -0.6600 0.0000
10 N :dxx -0.0550 0.0240 0.1904 0.0758 0.1288 -0.0589
11 N :dyy -0.0550 0.0240 -0.1904 0.0758 0.1288 0.0589
12 N :dzz 0.0136 0.2747 -0.0000 -0.1770 0.0975 -0.0000
13 N :dxx -0.1861 -0.0949 -1.2744 0.4014 0.3085 0.5405
14 N :dyy -0.1861 -0.0949 1.2744 0.4014 0.3085 -0.5405
15 N :dzz -0.9836 -2.8473 0.0000 2.4852 0.5982 -0.0000
16 N :dxx -0.8418 0.8107 0.2648 1.0748 0.9016 -0.0951
17 N :dyy -0.8418 0.8107 -0.2648 1.0748 0.9016 0.0951
18 N :dzz -2.7463 -5.8040 0.0000 1.8695 1.1338 -0.0000
19 N :fxxz 0.0104 -0.0624 -0.0047 0.0472 -0.0734 -0.0431
20 N :fyyz 0.0104 -0.0624 0.0047 0.0472 -0.0734 0.0431
21 N :fzzz 0.0700 0.1414 -0.0000 -0.1057 -0.0850 -0.0000
22 N :fxxz -0.3063 -2.6335 0.0906 1.4952 -0.7276 0.4473
23 N :fyyz -0.3063 -2.6335 -0.0906 1.4952 -0.7276 -0.4473
24 N :fzzz -0.0892 -1.8933 0.0000 1.5821 -1.0342 -0.0000
25 N :g500 -0.0191 0.0056 0.0984 0.0475 0.0353 -0.0209
26 N :g500 -0.0381 0.0112 0.0000 0.0950 0.0706 -0.0000
27 N :g500 0.0176 0.1712 0.1144 -0.1033 0.0514 -0.0535
28 N :g500 -0.0191 0.0056 -0.0984 0.0475 0.0353 0.0209
29 N :g500 0.0176 0.1712 -0.1144 -0.1033 0.0514 0.0535
30 N :g500 0.0075 0.0842 0.0000 -0.1054 0.0393 -0.0000
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :px 0.8280 -0.2279 -0.3918 -0.5427 0.0000 -0.0408 -0.5749
2 N :px -0.0306 0.5854 -0.8363 -1.7692 -0.0000 0.3665 2.2156
3 N :px -0.1977 -2.5098 5.2029 5.7896 -0.0000 3.4539 -7.6335
4 N :px -0.1567 0.9945 -0.6317 -0.4368 -0.0000 -0.3510 0.6527
5 N :dxz -0.0319 0.0031 0.1206 -0.0548 -0.0000 0.1414 0.0415
6 N :dxz 0.0067 0.0359 -0.4978 0.4446 0.0000 -1.4014 -0.1799
7 N :dxz -0.0202 -0.0152 1.2847 -1.1741 0.0000 1.6419 0.6622
8 N :fxxx -0.0011 0.0173 -0.0294 -0.0338 0.0135 -0.0314 0.0678
9 N :fxyy -0.0011 0.0173 -0.0294 -0.0338 -0.0406 -0.0314 0.0678
10 N :fxzz 0.0064 0.0097 -0.0326 -0.0180 0.0000 -0.0640 0.0461
11 N :fxxx 0.0037 0.2751 -0.4699 -0.7349 -0.1203 -0.2203 1.2118
12 N :fxyy 0.0037 0.2751 -0.4699 -0.7349 0.3610 -0.2203 1.2118
13 N :fxzz 0.0061 0.2786 -0.7614 -0.4513 0.0000 -1.3677 0.6601
14 N :g500 -0.0039 -0.0025 0.0462 -0.0314 -0.0023 0.0903 0.0112
15 N :g500 -0.0039 -0.0025 0.0462 -0.0314 0.0070 0.0903 0.0112
16 N :g500 -0.0056 0.0016 0.0764 -0.0785 -0.0000 0.2208 0.0668
Orbital 8 9 10 11
1 N :px -0.2400 -1.8718 0.0000 2.2960
2 N :px -1.6544 1.5781 -0.0000 0.6971
3 N :px -0.6048 5.3221 -0.0000 -3.0277
4 N :px 0.1548 0.1569 -0.0000 -0.4832
5 N :dxz -0.1173 0.8438 0.0000 -0.0278
6 N :dxz -0.1355 -3.9735 -0.0000 -0.9950
7 N :dxz -1.1085 0.8304 0.0000 0.6434
8 N :fxxx 0.0069 -0.0433 0.0441 -0.1593
9 N :fxyy 0.0069 -0.0433 -0.1322 -0.1593
10 N :fxzz 0.0502 -0.2277 0.0000 0.1262
11 N :fxxx -0.1357 -0.5653 -0.0388 0.4249
12 N :fxyy -0.1357 -0.5653 0.1165 0.4249
13 N :fxzz 1.3411 -1.1924 0.0000 -0.3177
14 N :g500 -0.0696 0.3045 -0.1116 0.0789
15 N :g500 -0.0696 0.3045 0.3348 0.0789
16 N :g500 -0.1939 0.7741 0.0000 0.3361
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :py 0.8280 -0.2279 -0.3918 -0.5427 0.0000 -0.0408 -0.5749
2 N :py -0.0306 0.5854 -0.8363 -1.7692 -0.0000 0.3665 2.2156
3 N :py -0.1977 -2.5098 5.2029 5.7896 -0.0000 3.4539 -7.6335
4 N :py -0.1567 0.9945 -0.6317 -0.4368 -0.0000 -0.3510 0.6527
5 N :dyz -0.0319 0.0031 0.1206 -0.0548 -0.0000 0.1414 0.0415
6 N :dyz 0.0067 0.0359 -0.4978 0.4446 0.0000 -1.4014 -0.1799
7 N :dyz -0.0202 -0.0152 1.2847 -1.1741 0.0000 1.6419 0.6622
8 N :fxxy -0.0011 0.0173 -0.0294 -0.0338 -0.0406 -0.0314 0.0678
9 N :fyyy -0.0011 0.0173 -0.0294 -0.0338 0.0135 -0.0314 0.0678
10 N :fyzz 0.0064 0.0097 -0.0326 -0.0180 0.0000 -0.0640 0.0461
11 N :fxxy 0.0037 0.2751 -0.4699 -0.7349 0.3610 -0.2203 1.2118
12 N :fyyy 0.0037 0.2751 -0.4699 -0.7349 -0.1203 -0.2203 1.2118
13 N :fyzz 0.0061 0.2786 -0.7614 -0.4513 0.0000 -1.3677 0.6601
14 N :g500 -0.0039 -0.0025 0.0462 -0.0314 0.0070 0.0903 0.0112
15 N :g500 -0.0039 -0.0025 0.0462 -0.0314 -0.0023 0.0903 0.0112
16 N :g500 -0.0056 0.0016 0.0764 -0.0785 -0.0000 0.2208 0.0668
Orbital 8 9 10 11
1 N :py -0.2400 -1.8718 0.0000 2.2960
2 N :py -1.6544 1.5781 -0.0000 0.6971
3 N :py -0.6048 5.3221 0.0000 -3.0277
4 N :py 0.1548 0.1569 -0.0000 -0.4832
5 N :dyz -0.1173 0.8438 0.0000 -0.0278
6 N :dyz -0.1355 -3.9735 -0.0000 -0.9950
7 N :dyz -1.1085 0.8304 0.0000 0.6434
8 N :fxxy 0.0069 -0.0433 -0.1322 -0.1593
9 N :fyyy 0.0069 -0.0433 0.0441 -0.1593
10 N :fyzz 0.0502 -0.2277 0.0000 0.1262
11 N :fxxy -0.1357 -0.5653 0.1165 0.4249
12 N :fyyy -0.1357 -0.5653 -0.0388 0.4249
13 N :fyzz 1.3411 -1.1924 -0.0000 -0.3177
14 N :g500 -0.0696 0.3045 0.3348 0.0789
15 N :g500 -0.0696 0.3045 -0.1116 0.0789
16 N :g500 -0.1939 0.7741 0.0000 0.3361
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :dxy -0.1769 -0.3808 -0.1179 0.0000 1.9726 0.3773 -1.6485
2 N :dxy 0.7937 2.5487 1.0810 -0.0000 -8.7631 -2.4148 11.0957
3 N :dxy -0.6105 -0.5295 -0.1903 -0.0000 0.6600 0.1681 -0.5445
4 N :fxyz 0.0054 0.0095 -0.0862 0.0000 -0.1828 0.7042 0.0180
5 N :fxyz 0.0074 -0.1812 0.8945 -0.0000 -0.0800 -0.6675 -0.0530
6 N :g500 -0.0755 -0.1968 -0.0419 0.1752 0.8548 0.1620 -1.2669
7 N :g500 -0.0755 -0.1968 -0.0419 -0.1752 0.8548 0.1620 -1.2669
8 N :g500 -0.0878 -0.2289 -0.1069 0.0000 1.1634 0.6607 -1.1862
Orbital 8
1 N :dxy 1.7336
2 N :dxy -5.2027
3 N :dxy 0.3222
4 N :fxyz 0.1691
5 N :fxyz 0.2139
6 N :g500 0.6477
7 N :g500 0.6477
8 N :g500 -0.0139
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :s 0.7127 -0.0038 0.0437 -0.0171 -0.1024 0.0000 -0.0043
2 N :s 0.0113 0.5396 0.3704 -0.2114 -0.1005 0.0000 0.1606
3 N :s 0.0027 -0.0038 1.4431 -5.4136 -6.5965 0.0000 -7.4258
4 N :s 0.0036 -0.1025 16.9600 -47.8929 -69.5579 0.0000 -45.5188
5 N :s -0.0117 -0.3426 36.7810 105.5318 -9.3269 -0.0000 99.9659
6 N :pz -0.0235 0.3995 0.1796 -0.0893 0.1245 -0.0000 0.3486
7 N :pz 0.0196 0.0064 -1.0563 -5.5024 -0.0176 0.0000 -10.4484
8 N :pz -0.0114 0.0100 -8.8542 37.2483 42.2716 -0.0000 51.8674
9 N :pz 0.0068 0.0893 -8.5941 -17.9153 3.7641 0.0000 -15.9065
10 N :dxx -0.0018 0.0016 -0.0097 0.0369 0.0465 -0.0400 0.0551
11 N :dyy -0.0018 0.0016 -0.0097 0.0369 0.0465 0.0400 0.0551
12 N :dzz 0.0012 0.0015 -0.0321 -0.0527 0.0477 -0.0000 -0.0950
13 N :dxx 0.0002 0.0048 -0.1597 -0.8227 0.0002 -0.0426 -1.5342
14 N :dyy 0.0002 0.0048 -0.1597 -0.8227 0.0002 0.0426 -1.5342
15 N :dzz -0.0102 0.0024 0.8493 -0.0824 -2.2440 0.0000 0.7028
16 N :dxx 0.0018 0.0233 -0.4448 -6.2660 -2.0532 -1.1372 -9.2447
17 N :dyy 0.0018 0.0233 -0.4448 -6.2660 -2.0532 1.1372 -9.2447
18 N :dzz 0.0026 0.0084 0.8173 -8.0999 -6.4251 0.0000 -10.0508
19 N :fxxz -0.0002 0.0006 0.0288 0.0527 -0.0451 0.0207 0.1134
20 N :fyyz -0.0002 0.0006 0.0288 0.0527 -0.0451 -0.0207 0.1134
21 N :fzzz -0.0004 0.0003 -0.0102 -0.0504 0.0014 0.0000 -0.0978
22 N :fxxz 0.0031 0.0046 0.1691 -2.7428 -1.8243 0.3171 -4.5037
23 N :fyyz 0.0031 0.0046 0.1691 -2.7428 -1.8243 -0.3171 -4.5037
24 N :fzzz 0.0030 0.0044 0.0793 -2.6403 -1.5358 0.0000 -4.4459
25 N :g500 -0.0003 0.0002 0.0024 0.0421 0.0156 -0.0137 0.0741
26 N :g500 -0.0006 0.0004 0.0048 0.0843 0.0312 -0.0000 0.1481
27 N :g500 0.0004 0.0004 -0.0418 -0.1203 0.0436 -0.0500 -0.2368
28 N :g500 -0.0003 0.0002 0.0024 0.0421 0.0156 0.0137 0.0741
29 N :g500 0.0004 0.0004 -0.0418 -0.1203 0.0436 0.0500 -0.2368
30 N :g500 0.0008 0.0001 -0.0403 -0.1222 0.0387 -0.0000 -0.2369
Orbital 8 9 10 11 12
1 N :s -0.2095 0.0523 0.0000 -0.1406 0.2087
2 N :s -1.2899 0.4064 0.0000 -0.5536 0.2455
3 N :s -8.9908 11.8285 0.0000 12.3781 9.7427
4 N :s -105.7491 45.7563 0.0000 -60.6052 90.6470
5 N :s -20.1471 -80.0636 -0.0000 -1.0233 44.6956
6 N :pz -0.2529 0.4701 0.0000 0.1734 0.7145
7 N :pz 1.8941 17.9582 0.0000 -1.4907 -15.4920
8 N :pz 61.3646 -80.5880 -0.0000 16.5982 -25.2091
9 N :pz 5.1528 11.5259 0.0000 0.1286 -8.0519
10 N :dxx 0.0582 -0.1153 -0.0397 0.0568 -0.0683
11 N :dyy 0.0582 -0.1153 0.0397 0.0568 -0.0683
12 N :dzz 0.1365 0.1810 -0.0000 0.1456 -0.2315
13 N :dxx 0.2970 2.4751 -0.3179 -0.0826 -2.2399
14 N :dyy 0.2970 2.4751 0.3179 -0.0826 -2.2399
15 N :dzz -3.9222 -1.2561 0.0000 1.2052 7.8826
16 N :dxx -1.2090 11.2043 -1.1243 0.5208 -3.8058
17 N :dyy -1.2090 11.2043 1.1243 0.5208 -3.8058
18 N :dzz -6.9410 13.0449 0.0000 -0.3975 0.5505
19 N :fxxz -0.0949 -0.1853 0.0750 0.1105 0.2927
20 N :fyyz -0.0949 -0.1853 -0.0750 0.1105 0.2927
21 N :fzzz 0.0257 0.1721 0.0000 0.0094 -0.1650
22 N :fxxz -2.2051 7.7456 1.0024 1.9945 -1.2655
23 N :fyyz -2.2051 7.7456 -1.0024 1.9945 -1.2655
24 N :fzzz -1.7945 7.6063 0.0000 -0.0796 -2.0060
25 N :g500 0.0136 -0.1283 -0.0172 0.0386 0.0582
26 N :g500 0.0273 -0.2567 -0.0000 0.0773 0.1164
27 N :g500 0.1285 0.3884 -0.1211 -0.0342 -0.4664
28 N :g500 0.0136 -0.1283 0.0172 0.0386 0.0582
29 N :g500 0.1285 0.3884 0.1211 -0.0342 -0.4664
30 N :g500 0.1253 0.3988 -0.0000 0.0934 -0.4577
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :px 0.2224 -0.5576 -0.6147 -0.8007 -0.0000 0.5083 0.5738
2 N :px 0.3423 0.5913 -0.0391 -3.7799 -0.0000 -3.1624 -5.7323
3 N :px 1.2508 3.1155 -21.1270 45.6955 0.0000 -0.9652 47.0822
4 N :px 3.0851 3.4981 -3.4935 1.3283 0.0000 -2.2314 0.2082
5 N :dxz 0.0071 -0.0178 -0.0606 0.1378 0.0000 0.0754 -0.0085
6 N :dxz -0.3291 -0.7092 2.8974 -5.0911 -0.0000 1.3912 -2.5654
7 N :dxz -0.9159 -2.1744 6.6990 -8.2710 -0.0000 2.6862 -6.9011
8 N :fxxx 0.0027 0.0023 0.0412 -0.1471 0.0118 -0.0469 -0.1591
9 N :fxyy 0.0027 0.0023 0.0412 -0.1471 -0.0353 -0.0469 -0.1591
10 N :fxzz 0.0263 0.0529 -0.1472 0.1799 0.0000 -0.1488 -0.0517
11 N :fxxx 0.0474 0.0385 0.8163 -2.9467 -0.2629 -0.6357 -3.9631
12 N :fxyy 0.0474 0.0385 0.8163 -2.9467 0.7888 -0.6357 -3.9631
13 N :fxzz 0.1578 0.2875 -0.0126 -1.7494 -0.0000 -1.7323 -2.5764
14 N :g500 0.0131 0.0200 -0.0932 0.1526 0.0283 -0.0240 -0.0138
15 N :g500 0.0131 0.0200 -0.0932 0.1526 -0.0850 -0.0240 -0.0138
16 N :g500 0.0014 -0.0030 -0.0251 0.0724 0.0000 0.0568 -0.0445
Orbital 8 9 10
1 N :px 1.4983 -0.0000 -1.1316
2 N :px 8.4949 -0.0000 7.0263
3 N :px -10.9704 0.0000 10.8730
4 N :px 1.1734 0.0000 1.1239
5 N :dxz -0.0250 -0.0000 0.5291
6 N :dxz -6.8341 0.0000 -12.2749
7 N :dxz -1.0357 -0.0000 -2.7094
8 N :fxxx 0.0603 0.0477 -0.0820
9 N :fxyy 0.0603 -0.1430 -0.0820
10 N :fxzz 0.5011 -0.0000 0.7484
11 N :fxxx 1.9031 -0.2008 -0.3345
12 N :fxyy 1.9031 0.6023 -0.3345
13 N :fxzz 3.0869 -0.0000 1.2578
14 N :g500 0.2284 0.2204 1.0770
15 N :g500 0.2284 -0.6613 1.0770
16 N :g500 0.0202 -0.0000 0.2736
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :py 0.2224 -0.5576 -0.6147 -0.8007 -0.0000 0.5083 0.5738
2 N :py 0.3423 0.5913 -0.0391 -3.7799 0.0000 -3.1624 -5.7323
3 N :py 1.2508 3.1155 -21.1270 45.6955 0.0000 -0.9652 47.0822
4 N :py 3.0851 3.4981 -3.4935 1.3283 0.0000 -2.2314 0.2082
5 N :dyz 0.0071 -0.0178 -0.0606 0.1378 0.0000 0.0754 -0.0085
6 N :dyz -0.3291 -0.7092 2.8974 -5.0911 -0.0000 1.3912 -2.5654
7 N :dyz -0.9159 -2.1744 6.6990 -8.2710 -0.0000 2.6862 -6.9011
8 N :fxxy 0.0027 0.0023 0.0412 -0.1471 -0.0353 -0.0469 -0.1591
9 N :fyyy 0.0027 0.0023 0.0412 -0.1471 0.0118 -0.0469 -0.1591
10 N :fyzz 0.0263 0.0529 -0.1472 0.1799 0.0000 -0.1488 -0.0517
11 N :fxxy 0.0474 0.0385 0.8163 -2.9467 0.7888 -0.6357 -3.9631
12 N :fyyy 0.0474 0.0385 0.8163 -2.9467 -0.2629 -0.6357 -3.9631
13 N :fyzz 0.1578 0.2875 -0.0126 -1.7494 -0.0000 -1.7323 -2.5764
14 N :g500 0.0131 0.0200 -0.0932 0.1526 -0.0850 -0.0240 -0.0138
15 N :g500 0.0131 0.0200 -0.0932 0.1526 0.0283 -0.0240 -0.0138
16 N :g500 0.0014 -0.0030 -0.0251 0.0724 0.0000 0.0568 -0.0445
Orbital 8 9 10
1 N :py 1.4983 -0.0000 -1.1316
2 N :py 8.4949 -0.0000 7.0263
3 N :py -10.9704 0.0000 10.8730
4 N :py 1.1734 -0.0000 1.1239
5 N :dyz -0.0250 -0.0000 0.5291
6 N :dyz -6.8341 0.0000 -12.2749
7 N :dyz -1.0357 -0.0000 -2.7094
8 N :fxxy 0.0603 -0.1430 -0.0820
9 N :fyyy 0.0603 0.0477 -0.0820
10 N :fyzz 0.5011 -0.0000 0.7484
11 N :fxxy 1.9031 0.6023 -0.3345
12 N :fyyy 1.9031 -0.2008 -0.3345
13 N :fyzz 3.0869 -0.0000 1.2578
14 N :g500 0.2284 -0.6613 1.0770
15 N :g500 0.2284 0.2204 1.0770
16 N :g500 0.0202 -0.0000 0.2736
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :dxy 0.0800 0.0794 0.1280 0.1567 0.0000 -0.0717 1.0371
2 N :dxy 0.0852 0.6358 2.2252 3.0265 -0.0000 -1.9433 -12.5351
3 N :dxy 2.2745 2.2486 1.3230 1.2137 -0.0000 0.5862 -0.5920
4 N :fxyz -0.0413 -0.1501 -0.1998 -0.4385 0.0000 -0.4543 2.5008
5 N :fxyz -0.6342 -2.0048 -2.2059 -1.9380 0.0000 -0.9735 2.3993
6 N :g500 0.0274 0.0345 0.0695 -0.1360 0.2547 0.4225 0.9719
7 N :g500 0.0274 0.0345 0.0695 -0.1360 -0.2547 0.4225 0.9719
8 N :g500 0.0999 0.2421 0.2739 0.8122 0.0000 0.6635 -0.2021
Orbital 8
1 N :dxy -4.7971
2 N :dxy 24.1430
3 N :dxy -0.5298
4 N :fxyz 0.1083
5 N :fxyz -1.7965
6 N :g500 -2.3424
7 N :g500 -2.3424
8 N :g500 -2.1249
Total CPU time used in SIRIUS : 0.67 seconds
Total wall time used in SIRIUS : 0.36 seconds
Date and time (Linux) : Thu Jan 23 20:25:07 2020
Host name : nazare090.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
NOTE: 1 warnings have been issued.
Check output, result, and error files for "WARNING".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 167
Number of t2 amplitudes : 59442
Total number of amplitudes in ccsd : 59609
Iter. 1: Coupled cluster MP2 energy : -107.3815382658740418
Iter. 1: Coupled cluster CC2 energy : -107.3815184033134500
Iter. 2: Coupled cluster CC2 energy : -107.3827218885819974
Iter. 3: Coupled cluster CC2 energy : -107.3828004847596560
Iter. 4: Coupled cluster CC2 energy : -107.3827765624544952
Iter. 5: Coupled cluster CC2 energy : -107.3827761760302195
Iter. 6: Coupled cluster CC2 energy : -107.3827772029239611
Iter. 7: Coupled cluster CC2 energy : -107.3827772001514660
CC2 energy converged to within 0.10D-07 is -107.382777200151
Final 2-norm of the CC vector function: 4.32325295D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9604753446
Total MP2 energy: -107.3815382659
Total CC2 energy: -107.3827772002
+--------------------------------------------+
! 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: 59609
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.140
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no. 56
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6083286923 16.5534657710
2 0.6363069025 17.3147915999
3 0.7276842865 19.8012967046
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.774448507891279
@@ 1 2 -106.746470297632413
@@ 1 3 -106.655092913611696
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5535 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7451 %
Double Excitation Contribution : 3.2549 %
||T1||/||T2|| : 5.4518
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 | | 0.958411 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 140 55 | 9785 | 0.060992 |
| 5 5 5 5 | 1 1 2 2 | 140 140 | 9870 | 0.058252 |
| 6 5 2 1 | 2 1 1 3 | 86 57 | 32881 | -0.046411 |
| 7 5 3 1 | 2 1 1 3 | 102 57 | 34377 | -0.046411 |
| 1 5 5 1 | 1 1 2 3 | 144 57 | 39522 | 0.042083 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.196718
Printed all double excitations greater than 0.036083
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3148 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1975 %
Double Excitation Contribution : 3.8025 %
||T1||/||T2|| : 5.0298
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 | | 0.959217 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | 0.065935 |
| 5 1 5 1 | 1 1 2 3 | 140 55 | 9785 | 0.056602 |
| 1 6 5 2 | 1 2 2 1 | 144 86 | 39551 | -0.046509 |
| 1 7 5 3 | 1 2 2 1 | 144 102 | 39567 | -0.046509 |
| 1 1 5 5 | 1 1 2 2 | 144 144 | 39609 | 0.043997 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.196161
Printed all double excitations greater than 0.039000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.8013 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7090 %
Double Excitation Contribution : 4.2910 %
||T1||/||T2|| : 4.7228
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 | | 0.944678 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.080715 |
| 5 1 5 1 | 1 2 2 3 | 140 56 | 9786 | 0.055274 |
| 1 5 5 1 | 2 1 2 3 | 145 57 | 39666 | 0.043204 |
| 1 6 5 2 | 2 2 2 1 | 145 86 | 39695 | -0.047690 |
| 1 7 5 3 | 2 2 2 1 | 145 102 | 39711 | -0.047690 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9531
Printed all single excitations greater than 0.195662
Printed all double excitations greater than 0.041430
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 119051
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.140
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no. 56
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5467830187 14.8787228007
2 0.6166200562 16.7790852615
3 0.7150763624 19.4582176358
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.835994181473623
@@ 1 2 -106.766157143928339
@@ 1 3 -106.667700837787251
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.8787 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3747 %
Double Excitation Contribution (+/-): 0.2006 % / 0.4248 %
||T1||/||T2|| : 12.6061
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 | | 0.622070 |
| 5 5 | 1 2 | 140 | | 0.750308 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 31 28 | (-) 493 | -0.003460 |
| 1 1 1 1 | 1 1 3 2 | 55 28 | (-) 1513 | -0.003863 |
| 1 1 1 1 | 4 1 3 2 | 58 28 | (-) 1681 | 0.003570 |
| 1 1 1 1 | 5 1 3 2 | 59 28 | (+) 1739 | -0.003909 |
| 1 1 1 1 | 1 2 3 2 | 55 29 | (-) 1514 | 0.003375 |
| 1 1 1 1 | 1 4 3 2 | 55 31 | (-) 1516 | -0.005010 |
| 1 1 1 1 | 5 1 3 3 | 59 55 | (-) 1766 | 0.011102 |
| 1 1 1 1 | 6 1 3 3 | 60 55 | (-) 1825 | -0.004782 |
| 1 1 1 1 | 9 1 3 3 | 63 55 | (-) 2008 | 0.003466 |
| 2 1 2 1 | 1 1 1 2 | 82 28 | (-) 3349 | 0.003648 |
| 2 1 2 1 | 2 1 1 2 | 83 28 | (-) 3431 | 0.003241 |
| 2 1 2 1 | 1 1 1 3 | 82 55 | (+) 3376 | -0.010671 |
| 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | -0.009519 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | (+) 3458 | -0.006179 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | -0.004853 |
| 2 1 2 1 | 3 1 1 3 | 84 55 | (+) 3541 | -0.006351 |
| 2 1 2 1 | 3 1 1 3 | 84 55 | (-) 3541 | -0.006746 |
| 2 1 2 1 | 6 1 1 3 | 87 55 | (+) 3796 | -0.003470 |
| 2 1 2 1 | 6 1 1 3 | 87 55 | (-) 3796 | -0.003789 |
| 3 1 3 1 | 1 1 1 2 | 97 28 | (-) 4684 | 0.003648 |
| 3 1 3 1 | 2 1 1 2 | 98 28 | (-) 4781 | 0.003241 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | (+) 4711 | -0.010671 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | -0.009519 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | (+) 4808 | -0.006179 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | -0.004853 |
| 3 1 3 1 | 3 1 1 3 | 99 55 | (+) 4906 | -0.006351 |
| 3 1 3 1 | 3 1 1 3 | 99 55 | (-) 4906 | -0.006746 |
| 3 1 3 1 | 6 1 1 3 | 102 55 | (+) 5206 | -0.003470 |
| 3 1 3 1 | 6 1 1 3 | 102 55 | (-) 5206 | -0.003789 |
| 5 1 5 1 | 1 1 2 2 | 140 28 | (+) 9758 | -0.003359 |
| 5 1 5 1 | 1 1 2 2 | 140 28 | (-) 9758 | -0.003747 |
| 5 1 5 1 | 3 1 2 2 | 142 28 | (+) 10039 | -0.003546 |
| 5 1 5 1 | 1 1 2 3 | 140 55 | (+) 9785 | 0.015140 |
| 5 1 5 1 | 1 1 2 3 | 140 55 | (-) 9785 | -0.008649 |
| 5 1 5 1 | 2 1 2 3 | 141 55 | (+) 9925 | -0.003572 |
| 5 1 5 1 | 2 1 2 3 | 141 55 | (-) 9925 | -0.007081 |
| 5 1 5 1 | 3 1 2 3 | 142 55 | (+) 10066 | 0.003861 |
| 5 1 5 1 | 3 1 2 3 | 142 55 | (-) 10066 | 0.008946 |
| 5 1 5 1 | 5 1 2 3 | 144 55 | (-) 10351 | 0.007131 |
| 5 1 5 1 | 6 1 2 3 | 145 55 | (-) 10495 | -0.003242 |
| 5 1 5 1 | 7 1 2 3 | 146 55 | (-) 10640 | 0.005042 |
| 5 1 5 1 | 1 2 2 3 | 140 56 | (+) 9786 | 0.007485 |
| 5 1 5 1 | 1 4 2 3 | 140 58 | (+) 9788 | -0.007029 |
| 5 1 5 1 | 1 5 2 3 | 140 59 | (-) 9789 | -0.012152 |
| 5 1 5 1 | 1 6 2 3 | 140 60 | (+) 9790 | -0.003520 |
| 5 2 5 2 | 1 1 2 1 | 140 82 | (+) 9812 | -0.010552 |
| 5 2 5 2 | 1 1 2 1 | 140 82 | (-) 9812 | 0.009301 |
| 5 2 5 2 | 1 2 2 1 | 140 83 | (+) 9813 | -0.005734 |
| 5 2 5 2 | 1 2 2 1 | 140 83 | (-) 9813 | 0.003520 |
| 5 2 5 2 | 1 3 2 1 | 140 84 | (+) 9814 | -0.004599 |
| 5 2 5 2 | 1 3 2 1 | 140 84 | (-) 9814 | 0.005692 |
| 5 3 5 3 | 1 1 2 1 | 140 97 | (+) 9827 | -0.010552 |
| 5 3 5 3 | 1 1 2 1 | 140 97 | (-) 9827 | 0.009301 |
| 5 3 5 3 | 1 2 2 1 | 140 98 | (+) 9828 | -0.005734 |
| 5 3 5 3 | 1 2 2 1 | 140 98 | (-) 9828 | 0.003520 |
| 5 3 5 3 | 1 3 2 1 | 140 99 | (+) 9829 | -0.004599 |
| 5 3 5 3 | 1 3 2 1 | 140 99 | (-) 9829 | 0.005692 |
| 5 5 5 5 | 2 1 2 2 | 141 140 | (-) 10010 | -0.009284 |
| 5 5 5 5 | 3 1 2 2 | 142 140 | (-) 10151 | 0.011092 |
| 5 5 5 5 | 5 1 2 2 | 144 140 | (-) 10436 | 0.007497 |
| 5 5 5 5 | 7 1 2 2 | 146 140 | (-) 10725 | 0.005117 |
| 6 2 5 1 | 1 1 2 3 | 97 31 | (+) 18715 | 0.004321 |
| 6 2 5 1 | 2 1 2 3 | 98 31 | (-) 18812 | -0.004614 |
| 6 1 5 2 | 1 1 2 1 | 97 46 | (-) 18730 | 0.004507 |
| 6 1 5 2 | 2 1 2 1 | 98 46 | (+) 18827 | 0.005231 |
| 6 1 5 2 | 2 1 2 1 | 98 46 | (-) 18827 | -0.004820 |
| 6 1 5 2 | 3 1 2 1 | 99 46 | (+) 18925 | 0.003840 |
| 6 6 5 5 | 2 1 2 2 | 98 97 | (-) 18878 | -0.004077 |
| 7 3 5 1 | 1 1 2 3 | 97 31 | (+) 25043 | 0.004321 |
| 7 3 5 1 | 2 1 2 3 | 98 31 | (-) 25140 | -0.004614 |
| 7 1 5 3 | 1 1 2 1 | 97 54 | (-) 25066 | 0.004507 |
| 7 1 5 3 | 2 1 2 1 | 98 54 | (+) 25163 | 0.005231 |
| 7 1 5 3 | 2 1 2 1 | 98 54 | (-) 25163 | -0.004820 |
| 7 1 5 3 | 3 1 2 1 | 99 54 | (+) 25261 | 0.003840 |
| 7 7 5 5 | 2 1 2 2 | 98 97 | (-) 25206 | -0.004077 |
| 5 5 1 1 | 2 1 3 3 | 58 57 | (-) 30879 | -0.005464 |
| 5 5 1 1 | 3 1 3 3 | 59 57 | (-) 30937 | 0.003716 |
| 5 5 1 1 | 5 1 3 3 | 61 57 | (-) 31056 | 0.006638 |
| 5 5 1 1 | 7 1 3 3 | 63 57 | (-) 31179 | 0.005866 |
| 6 5 2 1 | 2 1 1 2 | 86 29 | (-) 32853 | -0.005117 |
| 6 5 2 1 | 1 1 1 3 | 85 57 | (+) 32796 | 0.004685 |
| 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | 0.008248 |
| 6 5 2 1 | 2 1 1 3 | 86 57 | (+) 32881 | -0.008612 |
| 6 5 2 1 | 2 1 1 3 | 86 57 | (-) 32881 | -0.013246 |
| 6 5 2 1 | 3 1 1 3 | 87 57 | (+) 32967 | -0.005396 |
| 6 5 2 1 | 3 1 1 3 | 87 57 | (-) 32967 | -0.006621 |
| 6 5 2 1 | 4 1 1 3 | 88 57 | (+) 33054 | -0.003247 |
| 6 5 2 1 | 4 1 1 3 | 88 57 | (-) 33054 | -0.003825 |
| 7 5 3 1 | 2 1 1 2 | 102 29 | (-) 34349 | -0.005117 |
| 7 5 3 1 | 1 1 1 3 | 101 57 | (+) 34276 | 0.004685 |
| 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | 0.008248 |
| 7 5 3 1 | 2 1 1 3 | 102 57 | (+) 34377 | -0.008612 |
| 7 5 3 1 | 2 1 1 3 | 102 57 | (-) 34377 | -0.013246 |
| 7 5 3 1 | 3 1 1 3 | 103 57 | (+) 34479 | -0.005396 |
| 7 5 3 1 | 3 1 1 3 | 103 57 | (-) 34479 | -0.006621 |
| 7 5 3 1 | 4 1 1 3 | 104 57 | (+) 34582 | -0.003247 |
| 7 5 3 1 | 4 1 1 3 | 104 57 | (-) 34582 | -0.003825 |
| 1 5 5 1 | 1 1 2 3 | 144 57 | (-) 39522 | 0.006553 |
| 1 5 5 1 | 2 1 2 3 | 145 57 | (-) 39666 | -0.005171 |
| 1 5 5 1 | 4 1 2 3 | 147 57 | (-) 39957 | 0.005213 |
| 1 5 5 1 | 5 1 2 3 | 148 57 | (-) 40104 | 0.007838 |
| 1 5 5 1 | 8 1 2 3 | 151 57 | (-) 40551 | 0.004646 |
| 1 5 5 1 | 1 2 2 3 | 144 58 | (-) 39523 | 0.003788 |
| 1 5 5 1 | 1 3 2 3 | 144 59 | (-) 39524 | -0.003599 |
| 1 5 5 1 | 1 5 2 3 | 144 61 | (-) 39526 | -0.005443 |
| 1 5 5 1 | 1 7 2 3 | 144 63 | (-) 39528 | -0.004927 |
| 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.005411 |
| 1 6 5 2 | 1 2 2 1 | 144 86 | (-) 39551 | 0.009264 |
| 1 6 5 2 | 1 3 2 1 | 144 87 | (-) 39552 | 0.004813 |
| 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.005411 |
| 1 7 5 3 | 1 2 2 1 | 144 102 | (-) 39567 | 0.009264 |
| 1 7 5 3 | 1 3 2 1 | 144 103 | (-) 39568 | 0.004813 |
| 1 1 5 5 | 2 1 2 2 | 145 144 | (-) 39753 | -0.003232 |
| 1 1 5 5 | 4 1 2 2 | 147 144 | (-) 40044 | 0.003408 |
| 1 1 5 5 | 5 1 2 2 | 148 144 | (-) 40191 | 0.006959 |
| 1 1 5 5 | 8 1 2 2 | 151 144 | (-) 40638 | 0.003817 |
| 5 6 2 1 | 1 1 1 3 | 49 33 | (-) 44913 | -0.004095 |
| 5 6 2 1 | 1 2 1 3 | 49 34 | (-) 44914 | 0.005455 |
| 5 7 3 1 | 1 1 1 3 | 57 33 | (-) 51888 | -0.004095 |
| 5 7 3 1 | 1 2 1 3 | 57 34 | (-) 51889 | 0.005455 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.199374
Printed all double excitations greater than 0.003163
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7791 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5995 %
Double Excitation Contribution (+/-): 0.4058 % / 0.9947 %
||T1||/||T2|| : 8.3907
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 | | 0.747650 |
| 1 1 | 2 3 | 56 | | -0.249780 |
| 5 5 | 1 2 | 140 | | -0.594118 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 140 55 | (-) 9785 | 0.038239 |
| 1 5 5 1 | 1 1 2 3 | 144 57 | (-) 39522 | -0.023774 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.198595
Printed all double excitations greater than 0.023668
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.4582 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6467 %
Double Excitation Contribution (+/-): 0.3744 % / 0.9789 %
||T1||/||T2|| : 8.5378
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 | | 0.944779 |
| 5 5 | 1 2 | 140 | | -0.219010 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.030567 |
| 5 1 5 1 | 1 2 2 3 | 140 56 | (-) 9786 | 0.029720 |
| 1 6 5 2 | 2 2 2 1 | 145 86 | (-) 39695 | 0.023737 |
| 1 7 5 3 | 2 2 2 1 | 145 102 | (-) 39711 | 0.023737 |
| 1 1 5 5 | 2 1 2 2 | 145 144 | (-) 39753 | -0.023771 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.198642
Printed all double excitations greater than 0.023266
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54244
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 97
Start vector guessed from diagonal
... selected element no. 31
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 0.6113213999 16.6349014897
2 0.6230524861 16.9541205829
3 0.9091478877 24.7391724758
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.771455800206624
@@ 2 2 -106.759724714029005
@@ 2 3 -106.473629312454094
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6349 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4358 %
Double Excitation Contribution : 3.5642 %
||T1||/||T2|| : 5.2016
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.588366 |
| 6 5 | 1 2 | 97 | | 0.775900 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 19 2 2 | 25 46 | 5065 | 0.050110 |
| 2 5 1 5 | 14 6 3 2 | 44 145 | 16172 | 0.039852 |
| 1 5 2 5 | 26 5 1 2 | 71 144 | 16087 | 0.054664 |
| 2 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.038955 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.196403
Printed all double excitations greater than 0.037758
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9541 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3874 %
Double Excitation Contribution : 3.6126 %
||T1||/||T2|| : 5.1654
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.758649 |
| 6 5 | 1 2 | 97 | | -0.595914 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 19 2 2 | 25 46 | 5065 | 0.065143 |
| 6 1 1 5 | 12 6 3 2 | 44 149 | 43460 | -0.039826 |
| 5 1 2 5 | 12 6 1 2 | 60 149 | 43476 | -0.039663 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.196354
Printed all double excitations greater than 0.038014
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.7392 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5205 %
Double Excitation Contribution : 3.4795 %
||T1||/||T2|| : 5.2668
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 | | 0.954026 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 9 15 3 3 | 39 69 | 7655 | 0.049028 |
| 1 1 2 1 | 21 14 1 3 | 66 68 | 7570 | 0.061374 |
| 6 1 5 1 | 13 14 1 3 | 93 68 | 7597 | -0.055374 |
| 6 1 5 1 | 12 14 2 3 | 108 68 | 7612 | -0.045449 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9599
Printed all single excitations greater than 0.196490
Printed all double excitations greater than 0.037307
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108376
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 97
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 46
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5441105866 14.8060022234
2 0.6129491537 16.6791949238
3 0.8806904480 23.9648061505
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.838666613599869
@@ 2 2 -106.769828046405323
@@ 2 3 -106.502086752153289
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.8060 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2942 %
Double Excitation Contribution (+/-): 0.1724 % / 0.5334 %
||T1||/||T2|| : 11.8608
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.250145 |
| 6 5 | 1 2 | 97 | | 0.903888 |
| 6 5 | 2 2 | 98 | | -0.323697 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 26 5 1 2 | 71 144 | (-) 16087 | -0.019244 |
| 5 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | 0.018019 |
| 5 5 2 1 | 22 21 1 2 | 70 49 | (-) 32086 | 0.019479 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.199293
Printed all double excitations greater than 0.016803
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6792 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7629 %
Double Excitation Contribution (+/-): 0.3376 % / 0.8995 %
||T1||/||T2|| : 8.9349
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.952026 |
| 6 5 | 1 2 | 97 | | -0.218378 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | -0.027756 |
| 6 1 5 1 | 14 19 2 2 | 110 46 | (-) 5150 | -0.024744 |
| 6 1 1 5 | 12 6 3 2 | 44 149 | (-) 43460 | 0.023264 |
| 5 1 2 5 | 12 6 1 2 | 60 149 | (-) 43476 | 0.023324 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.198759
Printed all double excitations greater than 0.022245
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.9648 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9965 %
Double Excitation Contribution (+/-): 0.2731 % / 0.7304 %
||T1||/||T2|| : 9.9321
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 | | -0.458119 |
| 6 5 | 1 2 | 97 | | 0.307786 |
| 6 5 | 2 2 | 98 | | 0.807115 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 26 5 1 2 | 71 144 | (-) 16087 | -0.028846 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.198994
Printed all double excitations greater than 0.020035
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54244
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 97
Start vector guessed from diagonal
... selected element no. 31
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 0.6113213999 16.6349014897
2 0.6230524861 16.9541205828
3 0.9091478877 24.7391724758
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.771455800206638
@@ 3 2 -106.759724714029048
@@ 3 3 -106.473629312454136
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6349 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4358 %
Double Excitation Contribution : 3.5642 %
||T1||/||T2|| : 5.2016
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.588366 |
| 7 5 | 1 2 | 97 | | 0.775900 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 19 2 2 | 25 46 | 5065 | 0.050110 |
| 3 5 1 5 | 14 6 3 2 | 44 145 | 16172 | 0.039852 |
| 1 5 3 5 | 18 5 1 2 | 71 144 | 16087 | 0.054664 |
| 3 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.038955 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.196403
Printed all double excitations greater than 0.037758
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9541 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3874 %
Double Excitation Contribution : 3.6126 %
||T1||/||T2|| : 5.1654
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.758649 |
| 7 5 | 1 2 | 97 | | -0.595914 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 19 2 2 | 25 46 | 5065 | 0.065143 |
| 7 1 1 5 | 12 6 3 2 | 44 149 | 43460 | -0.039663 |
| 5 1 3 5 | 4 6 1 2 | 60 149 | 43476 | -0.039826 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.196354
Printed all double excitations greater than 0.038014
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.7392 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5205 %
Double Excitation Contribution : 3.4795 %
||T1||/||T2|| : 5.2668
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 | | 0.954026 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 27 3 3 | 31 81 | 8991 | 0.049028 |
| 1 1 3 1 | 5 26 1 3 | 58 80 | 8906 | 0.061374 |
| 7 1 5 1 | 5 26 1 3 | 85 80 | 8933 | -0.045449 |
| 7 1 5 1 | 4 26 2 3 | 100 80 | 8948 | -0.055374 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9599
Printed all single excitations greater than 0.196490
Printed all double excitations greater than 0.037307
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108376
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 97
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 54
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5441105866 14.8060022234
2 0.6129491537 16.6791949238
3 0.8806904480 23.9648061505
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.838666613599869
@@ 3 2 -106.769828046405394
@@ 3 3 -106.502086752153005
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.8060 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2942 %
Double Excitation Contribution (+/-): 0.1724 % / 0.5334 %
||T1||/||T2|| : 11.8608
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.250145 |
| 7 5 | 1 2 | 97 | | 0.903888 |
| 7 5 | 2 2 | 98 | | -0.323697 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 18 5 1 2 | 71 144 | (-) 16087 | -0.019244 |
| 8 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | 0.019479 |
| 5 5 3 1 | 14 21 1 2 | 70 49 | (-) 32086 | 0.018019 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.199293
Printed all double excitations greater than 0.016803
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6792 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7629 %
Double Excitation Contribution (+/-): 0.3376 % / 0.8995 %
||T1||/||T2|| : 8.9349
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.952026 |
| 7 5 | 1 2 | 97 | | -0.218378 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | -0.027756 |
| 7 1 5 1 | 14 19 2 2 | 110 46 | (-) 5150 | -0.024744 |
| 7 1 1 5 | 12 6 3 2 | 44 149 | (-) 43460 | 0.023324 |
| 5 1 3 5 | 4 6 1 2 | 60 149 | (-) 43476 | 0.023264 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.198759
Printed all double excitations greater than 0.022245
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.9648 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9965 %
Double Excitation Contribution (+/-): 0.2731 % / 0.7304 %
||T1||/||T2|| : 9.9321
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 | | -0.458119 |
| 7 5 | 1 2 | 97 | | 0.307786 |
| 7 5 | 2 2 | 98 | | 0.807115 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 18 5 1 2 | 71 144 | (-) 16087 | -0.028846 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.198994
Printed all double excitations greater than 0.020035
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 49540
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 40
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 17
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9141978335 24.8765884906
2 0.9188531953 25.0032673298
3 1.0089685729 27.4554314922
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.468579366678100
@@ 4 2 -106.463924004853681
@@ 4 3 -106.373808627278692
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.8766 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5626 %
Double Excitation Contribution : 3.4374 %
||T1||/||T2|| : 5.3002
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 | | 0.689185 |
| 3 2 | 1 1 | 25 | | 0.689185 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | 0.045434 |
| 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | -0.041013 |
| 2 1 3 1 | 6 5 1 3 | 45 59 | 16649 | -0.038002 |
| 4 2 1 2 | 7 14 2 1 | 15 95 | 19139 | -0.038002 |
| 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | -0.041013 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | 0.045434 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.196533
Printed all double excitations greater than 0.037080
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.0033 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6017 %
Double Excitation Contribution : 3.3983 %
||T1||/||T2|| : 5.3316
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 | | 0.691127 |
| 3 2 | 1 1 | 25 | | -0.691127 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | -0.045552 |
| 4 1 1 1 | 2 6 3 3 | 18 60 | 16692 | -0.037024 |
| 4 2 1 2 | 3 15 1 1 | 3 96 | 19197 | 0.037024 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | 0.045552 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.196572
Printed all double excitations greater than 0.036869
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.4554 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5015 %
Double Excitation Contribution : 3.4985 %
||T1||/||T2|| : 5.2520
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 17 | | 0.975737 |
+-----------------------------------------------------------------------------+
| 8 1 5 1 | 5 12 2 2 | 67 39 | 15271 | 0.056033 |
| 8 1 1 5 | 6 10 3 2 | 22 153 | 48196 | -0.043942 |
| 8 1 1 5 | 8 11 1 2 | 8 154 | 48254 | 0.040105 |
| 7 1 2 5 | 14 10 1 2 | 38 153 | 48212 | -0.043942 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.196470
Printed all double excitations greater than 0.037408
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 99010
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 40
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 17
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9056732844 24.6446237103
2 0.9198884758 25.0314387449
3 0.9956410382 27.0927708254
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.477103915758548
@@ 4 2 -106.462888724368000
@@ 4 3 -106.387136161961450
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.6446 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8674 %
Double Excitation Contribution (+/-): 0.3543 % / 0.7783 %
||T1||/||T2|| : 9.3428
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 | | 0.690940 |
| 3 2 | 1 1 | 25 | | 0.690940 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | -0.022324 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | -0.022324 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.198864
Printed all double excitations greater than 0.021285
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.0314 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7717 %
Double Excitation Contribution (+/-): 0.3729 % / 0.8555 %
||T1||/||T2|| : 8.9672
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 | | 0.698931 |
| 3 2 | 1 1 | 25 | | -0.698931 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.023057 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | -0.023057 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.198768
Printed all double excitations greater than 0.022166
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.0928 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9854 %
Double Excitation Contribution (+/-): 0.2519 % / 0.7628 %
||T1||/||T2|| : 9.8771
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 17 | | 0.979320 |
+-----------------------------------------------------------------------------+
| 8 1 5 1 | 5 12 2 2 | 67 39 | (-) 15271 | -0.023106 |
| 8 1 1 5 | 6 10 3 2 | 22 153 | (-) 48196 | 0.021769 |
| 7 1 2 5 | 14 10 1 2 | 38 153 | (-) 48212 | 0.021769 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.198983
Printed all double excitations greater than 0.020146
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 59136
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.144
Start vector guessed from diagonal
... selected element no. 57
Start vector guessed from diagonal
... selected element no.145
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5821925326 15.8422646900
2 0.6266704019 17.0525690800
3 0.6967324730 18.9590550150
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -106.800584667506641
@@ 5 2 -106.756106798219491
@@ 5 3 -106.686044727128461
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.8423 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5981 %
Double Excitation Contribution : 3.4019 %
||T1||/||T2|| : 5.3287
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 144 | | 0.930034 |
| 5 1 | 1 3 | 57 | | 0.285677 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | 0.044282 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | 14250 | -0.040297 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | 16922 | -0.040297 |
| 5 5 1 5 | 23 3 2 2 | 51 142 | 24021 | 0.053097 |
| 1 5 5 5 | 20 2 1 2 | 136 141 | 23936 | 0.091809 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.196569
Printed all double excitations greater than 0.036888
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0526 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7466 %
Double Excitation Contribution : 4.2534 %
||T1||/||T2|| : 4.7446
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 144 | | -0.259549 |
| 1 5 | 2 2 | 145 | | 0.375803 |
| 5 1 | 1 3 | 57 | | 0.859192 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | 0.059838 |
| 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.080780 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | 14335 | -0.043435 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | 17007 | -0.043435 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.195700
Printed all double excitations greater than 0.041247
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.9591 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2562 %
Double Excitation Contribution : 3.7438 %
||T1||/||T2|| : 5.0706
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 2 2 | 145 | | 0.903642 |
| 5 1 | 1 3 | 57 | | -0.338503 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 25 3 1 1 | 141 84 | 14251 | -0.045569 |
| 6 3 2 3 | 9 4 1 1 | 93 100 | 16923 | -0.045569 |
| 5 5 1 5 | 20 4 2 2 | 48 143 | 24188 | 0.072330 |
| 1 5 5 5 | 21 2 1 2 | 137 141 | 23937 | 0.045024 |
| 1 5 5 5 | 17 3 1 2 | 133 142 | 24103 | 0.053127 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.196221
Printed all double excitations greater than 0.038698
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 118102
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.144
Start vector guessed from diagonal
... selected element no. 57
Start vector guessed from diagonal
... selected element no.145
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5388320854 14.6623668993
2 0.6211459624 16.9022414346
3 0.6878595250 18.7176098177
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -106.843945114796171
@@ 5 2 -106.761631237703483
@@ 5 3 -106.694917675135557
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.6624 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3758 %
Double Excitation Contribution (+/-): 0.1692 % / 0.4551 %
||T1||/||T2|| : 12.6173
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 144 | | 0.883610 |
| 5 1 | 1 3 | 57 | | 0.426499 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.016959 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.016959 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.199375
Printed all double excitations greater than 0.015802
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9022 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7123 %
Double Excitation Contribution (+/-): 0.3444 % / 0.9433 %
||T1||/||T2|| : 8.7555
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 144 | | -0.402881 |
| 1 5 | 2 2 | 145 | | 0.447608 |
| 5 1 | 1 3 | 57 | | 0.781239 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | -0.033888 |
| 5 5 1 5 | 23 3 2 2 | 51 142 | (-) 24021 | 0.027628 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.198708
Printed all double excitations greater than 0.022695
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.7176 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7708 %
Double Excitation Contribution (+/-): 0.3292 % / 0.9000 %
||T1||/||T2|| : 8.9641
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 2 2 | 145 | | 0.880453 |
| 5 1 | 1 3 | 57 | | -0.405725 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 25 3 1 1 | 141 84 | (-) 14251 | -0.022201 |
| 6 3 2 3 | 9 4 1 1 | 93 100 | (-) 16923 | -0.022201 |
| 1 5 5 5 | 17 3 1 2 | 133 142 | (-) 24103 | -0.032648 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.198767
Printed all double excitations greater than 0.022174
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54236
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.100
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 49
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5754382338 15.6584708682
2 0.6292738247 17.1234118175
3 0.9390407247 25.5525979485
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -106.807338966381636
@@ 6 2 -106.753503375439749
@@ 6 3 -106.443736475453832
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6585 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6989 %
Double Excitation Contribution : 3.3011 %
||T1||/||T2|| : 5.4123
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 100 | | 0.929199 |
| 6 1 | 1 3 | 33 | | 0.306794 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 3 12 2 1 | 31 57 | 9551 | -0.041820 |
| 1 1 5 2 | 7 22 1 1 | 123 67 | 11343 | -0.041951 |
| 5 6 1 5 | 11 15 3 1 | 67 95 | 16047 | 0.052551 |
| 6 5 1 5 | 13 8 2 2 | 29 147 | 35713 | 0.045996 |
| 5 5 2 5 | 10 7 1 2 | 58 146 | 35628 | 0.059365 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.196671
Printed all double excitations greater than 0.036338
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1234 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3761 %
Double Excitation Contribution : 3.6239 %
||T1||/||T2|| : 5.1570
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 100 | | -0.308897 |
| 6 1 | 1 3 | 33 | | 0.894333 |
| 6 1 | 2 3 | 34 | | -0.246416 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 19 23 1 1 | 19 68 | 11409 | -0.044927 |
| 6 1 2 2 | 13 12 1 1 | 97 57 | 9617 | -0.047265 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.041995 |
| 6 1 1 1 | 9 21 3 2 | 41 48 | 24439 | 0.059055 |
| 6 1 1 1 | 12 22 1 2 | 12 49 | 24524 | 0.038425 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.196343
Printed all double excitations greater than 0.038073
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.5526 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9721 %
Double Excitation Contribution : 4.0279 %
||T1||/||T2|| : 4.8813
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 | 49 | | 0.895405 |
| 6 1 | 2 3 | 34 | | 0.352024 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 4 18 1 3 | 4 72 | 27138 | -0.052365 |
| 6 1 1 1 | 3 18 2 3 | 19 72 | 27153 | -0.045773 |
| 5 1 2 1 | 14 18 1 3 | 62 72 | 27196 | 0.066181 |
| 5 1 2 1 | 16 18 1 3 | 64 72 | 27198 | 0.042103 |
| 2 1 5 1 | 7 17 1 3 | 91 71 | 27111 | 0.063322 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.195931
Printed all double excitations greater than 0.040139
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108358
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.100
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 49
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5639485658 15.3458210988
2 0.5995130331 16.3135794828
3 0.9140496162 24.8725552944
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -106.818828634345820
@@ 6 2 -106.783264167043029
@@ 6 3 -106.468727583915182
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.3458 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1881 %
Double Excitation Contribution (+/-): 0.2003 % / 0.6116 %
||T1||/||T2|| : 11.0532
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 100 | | 0.768118 |
| 6 1 | 1 3 | 33 | | 0.595861 |
+-----------------------------------------------------------------------------+
| 5 5 2 5 | 10 7 1 2 | 58 146 | (-) 35628 | -0.021863 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.199186
Printed all double excitations greater than 0.018021
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.3136 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9371 %
Double Excitation Contribution (+/-): 0.2769 % / 0.7860 %
||T1||/||T2|| : 9.6478
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 100 | | -0.618007 |
| 6 1 | 1 3 | 33 | | 0.712679 |
| 6 1 | 2 3 | 34 | | -0.299666 |
+-----------------------------------------------------------------------------+
| 5 5 2 5 | 10 7 1 2 | 58 146 | (-) 35628 | 0.021521 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.198934
Printed all double excitations greater than 0.020620
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.8726 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7863 %
Double Excitation Contribution (+/-): 0.3370 % / 0.8768 %
||T1||/||T2|| : 9.0217
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 | 49 | | -0.394385 |
| 6 1 | 1 3 | 33 | | 0.314957 |
| 6 1 | 2 3 | 34 | | 0.836368 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 12 22 1 2 | 12 49 | (-) 24524 | -0.025052 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.198783
Printed all double excitations greater than 0.022034
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54236
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.100
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 57
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5754382338 15.6584708682
2 0.6292738247 17.1234118175
3 0.9390407247 25.5525979486
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -106.807338966381707
@@ 7 2 -106.753503375439735
@@ 7 3 -106.443736475453775
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6585 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6989 %
Double Excitation Contribution : 3.3011 %
||T1||/||T2|| : 5.4123
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 100 | | 0.929199 |
| 7 1 | 1 3 | 33 | | 0.306794 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 4 2 1 | 31 57 | 9551 | -0.041951 |
| 1 1 5 3 | 7 14 1 1 | 123 67 | 11343 | -0.041820 |
| 5 7 1 5 | 11 15 3 1 | 67 95 | 16047 | 0.052551 |
| 7 5 1 5 | 13 8 2 2 | 29 147 | 43693 | 0.045996 |
| 5 5 3 5 | 2 7 1 2 | 58 146 | 43608 | 0.059365 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.196671
Printed all double excitations greater than 0.036338
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1234 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3761 %
Double Excitation Contribution : 3.6239 %
||T1||/||T2|| : 5.1570
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 100 | | -0.308897 |
| 7 1 | 1 3 | 33 | | 0.894333 |
| 7 1 | 2 3 | 34 | | -0.246416 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.041995 |
| 5 1 1 3 | 19 15 1 1 | 19 68 | 11409 | -0.047265 |
| 6 1 2 3 | 13 4 1 1 | 97 57 | 9617 | -0.044927 |
| 7 1 1 1 | 9 21 3 2 | 41 48 | 32419 | 0.059055 |
| 7 1 1 1 | 12 22 1 2 | 12 49 | 32504 | 0.038425 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.196343
Printed all double excitations greater than 0.038073
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.5526 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9721 %
Double Excitation Contribution : 4.0279 %
||T1||/||T2|| : 4.8813
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 | 57 | | 0.895405 |
| 7 1 | 2 3 | 34 | | 0.352024 |
+-----------------------------------------------------------------------------+
| 7 2 1 2 | 14 3 2 1 | 30 84 | 36512 | 0.066181 |
| 7 2 1 2 | 16 3 2 1 | 32 84 | 36514 | 0.042103 |
| 5 2 3 2 | 3 2 1 1 | 59 83 | 36427 | 0.063322 |
| 3 2 5 2 | 2 2 1 1 | 86 83 | 36454 | -0.045773 |
| 3 2 5 2 | 2 2 2 1 | 101 83 | 36469 | -0.052365 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.195931
Printed all double excitations greater than 0.040139
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108358
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.100
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 57
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5639485658 15.3458210988
2 0.5995130331 16.3135794828
3 0.9140496162 24.8725552944
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -106.818828634345863
@@ 7 2 -106.783264167043058
@@ 7 3 -106.468727583914898
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.3458 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1881 %
Double Excitation Contribution (+/-): 0.2003 % / 0.6116 %
||T1||/||T2|| : 11.0532
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 100 | | 0.768118 |
| 7 1 | 1 3 | 33 | | 0.595861 |
+-----------------------------------------------------------------------------+
| 5 5 3 5 | 2 7 1 2 | 58 146 | (-) 43608 | -0.021863 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.199186
Printed all double excitations greater than 0.018021
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.3136 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9371 %
Double Excitation Contribution (+/-): 0.2769 % / 0.7860 %
||T1||/||T2|| : 9.6478
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 100 | | -0.618007 |
| 7 1 | 1 3 | 33 | | 0.712679 |
| 7 1 | 2 3 | 34 | | -0.299666 |
+-----------------------------------------------------------------------------+
| 5 5 3 5 | 2 7 1 2 | 58 146 | (-) 43608 | 0.021521 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.198934
Printed all double excitations greater than 0.020620
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.8726 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7863 %
Double Excitation Contribution (+/-): 0.3370 % / 0.8768 %
||T1||/||T2|| : 9.0217
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 | 57 | | -0.394385 |
| 7 1 | 1 3 | 33 | | 0.314957 |
| 7 1 | 2 3 | 34 | | 0.836368 |
+-----------------------------------------------------------------------------+
| 7 1 1 1 | 12 22 1 2 | 12 49 | (-) 32504 | -0.025052 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.198783
Printed all double excitations greater than 0.022034
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 49532
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 41
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 65
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9081544929 24.7121408285
2 0.9097521717 24.7556158804
3 0.9727568174 26.4700595003
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -106.474622707245530
@@ 8 2 -106.473025028436368
@@ 8 3 -106.410020382780388
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.7121 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1847 %
Double Excitation Contribution : 2.8153 %
||T1||/||T2|| : 5.8754
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 | 41 | | 0.655470 |
| 6 3 | 2 1 | 42 | | -0.232461 |
| 7 2 | 1 1 | 25 | | -0.655470 |
| 7 2 | 2 1 | 26 | | 0.232461 |
+-----------------------------------------------------------------------------+
| 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | -0.034338 |
| 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | 0.034338 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.197165
Printed all double excitations greater than 0.033558
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.7556 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9399 %
Double Excitation Contribution : 3.0601 %
||T1||/||T2|| : 5.6283
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 | 41 | | 0.660024 |
| 6 3 | 2 1 | 42 | | -0.217349 |
| 7 2 | 1 1 | 25 | | 0.660024 |
| 7 2 | 2 1 | 26 | | -0.217349 |
+-----------------------------------------------------------------------------+
| 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | 0.035083 |
| 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | 0.035083 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.196916
Printed all double excitations greater than 0.034987
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.4701 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1359 %
Double Excitation Contribution : 2.8641 %
||T1||/||T2|| : 5.8237
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 2 | 65 | | 0.982701 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 17 12 1 1 | 17 36 | 5967 | -0.043042 |
| 1 2 5 3 | 1 3 1 1 | 117 42 | 7087 | -0.043042 |
| 1 8 5 5 | 24 5 2 1 | 167 59 | 10027 | 0.042532 |
| 8 5 1 5 | 7 11 2 2 | 15 150 | 48179 | 0.042525 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.197115
Printed all double excitations greater than 0.033847
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 98992
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 41
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 65
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8824580369 24.0129046906
2 0.9087488489 24.7283140791
3 0.9648028400 26.2536207670
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -106.500319163274156
@@ 8 2 -106.474028351203643
@@ 8 3 -106.417974360120084
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.0129 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1648 %
Double Excitation Contribution (+/-): 0.2519 % / 0.5834 %
||T1||/||T2|| : 10.8961
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 2 | 65 | | -0.240270 |
| 6 3 | 1 1 | 41 | | 0.625151 |
| 6 3 | 2 1 | 42 | | -0.264740 |
| 7 2 | 1 1 | 25 | | 0.625151 |
| 7 2 | 2 1 | 26 | | -0.264740 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 17 12 1 1 | 17 36 | (+) 5967 | 0.004149 |
| 5 3 1 2 | 17 12 1 1 | 17 36 | (-) 5967 | 0.005197 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.010025 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | 0.005086 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.008180 |
| 5 2 1 3 | 4 3 3 1 | 60 42 | (+) 7030 | 0.004313 |
| 1 2 5 3 | 1 3 1 1 | 117 42 | (+) 7087 | 0.004149 |
| 1 2 5 3 | 1 3 1 1 | 117 42 | (-) 7087 | 0.005197 |
| 1 8 5 5 | 24 5 2 1 | 167 59 | (-) 10027 | -0.003708 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | 0.005947 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | -0.006254 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | -0.005016 |
| 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | -0.005772 |
| 6 3 1 1 | 2 3 3 3 | 34 33 | (-) 15582 | 0.005255 |
| 6 3 1 1 | 15 4 2 3 | 31 34 | (-) 15693 | -0.003705 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.004169 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.007251 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | -0.010399 |
| 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | -0.009084 |
| 2 4 5 2 | 6 8 2 1 | 105 53 | (+) 17933 | 0.004857 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.004208 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | 0.005016 |
| 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | 0.005772 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | 0.005947 |
| 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.006254 |
| 7 2 1 1 | 2 3 3 3 | 34 33 | (-) 28350 | 0.005255 |
| 7 2 1 1 | 15 4 2 3 | 31 34 | (-) 28461 | -0.003705 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.004169 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.007251 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.004208 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | -0.010399 |
| 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | -0.009084 |
| 3 1 5 2 | 5 16 1 1 | 89 61 | (+) 31597 | 0.004857 |
| 8 1 1 1 | 5 3 1 3 | 5 57 | (+) 41473 | -0.004298 |
| 8 1 1 1 | 5 3 1 3 | 5 57 | (-) 41473 | 0.004035 |
| 8 1 1 1 | 7 3 1 3 | 7 57 | (+) 41475 | 0.005894 |
| 8 1 1 1 | 7 3 1 3 | 7 57 | (-) 41475 | -0.005091 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.012718 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | 0.008274 |
| 8 1 1 1 | 3 4 1 3 | 3 58 | (-) 41543 | 0.007313 |
| 8 1 1 1 | 6 4 1 3 | 6 58 | (-) 41546 | 0.004038 |
| 7 1 2 1 | 7 3 1 3 | 31 57 | (+) 41499 | 0.013297 |
| 7 1 2 1 | 7 3 1 3 | 31 57 | (-) 41499 | -0.015526 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | (+) 41500 | 0.005898 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | -0.007637 |
| 7 1 2 1 | 10 3 1 3 | 34 57 | (+) 41502 | -0.006934 |
| 7 1 2 1 | 10 3 1 3 | 34 57 | (-) 41502 | 0.008484 |
| 7 1 2 1 | 11 3 1 3 | 35 57 | (+) 41503 | 0.007611 |
| 7 1 2 1 | 11 3 1 3 | 35 57 | (-) 41503 | -0.008245 |
| 7 1 2 1 | 12 3 1 3 | 36 57 | (+) 41504 | -0.004480 |
| 7 1 2 1 | 12 3 1 3 | 36 57 | (-) 41504 | 0.006187 |
| 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | -0.013268 |
| 6 1 3 1 | 5 4 1 3 | 45 58 | (-) 41585 | 0.005938 |
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | -0.010367 |
| 6 1 3 1 | 9 4 1 3 | 49 58 | (-) 41589 | 0.006010 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.014490 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | 0.009371 |
| 4 1 5 1 | 4 3 1 3 | 60 57 | (-) 41528 | 0.007595 |
| 4 1 5 1 | 6 3 1 3 | 62 57 | (-) 41530 | -0.004217 |
| 8 2 1 2 | 5 13 2 1 | 13 94 | (+) 44145 | -0.004298 |
| 8 2 1 2 | 5 13 2 1 | 13 94 | (-) 44145 | 0.004035 |
| 8 2 1 2 | 7 13 2 1 | 15 94 | (+) 44147 | 0.005894 |
| 8 2 1 2 | 7 13 2 1 | 15 94 | (-) 44147 | -0.005091 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.014490 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | 0.009371 |
| 8 2 1 2 | 3 14 2 1 | 11 95 | (-) 44215 | 0.007595 |
| 8 2 1 2 | 5 14 2 1 | 13 95 | (-) 44217 | -0.004217 |
| 7 2 2 2 | 15 13 1 1 | 39 94 | (+) 44171 | 0.013297 |
| 7 2 2 2 | 15 13 1 1 | 39 94 | (-) 44171 | -0.015526 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | (+) 44172 | 0.005898 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | -0.007637 |
| 6 2 3 2 | 2 13 1 1 | 42 94 | (+) 44174 | -0.006934 |
| 6 2 3 2 | 2 13 1 1 | 42 94 | (-) 44174 | 0.008484 |
| 6 2 3 2 | 3 13 1 1 | 43 94 | (+) 44175 | 0.007611 |
| 6 2 3 2 | 3 13 1 1 | 43 94 | (-) 44175 | -0.008245 |
| 6 2 3 2 | 4 13 1 1 | 44 94 | (+) 44176 | -0.004480 |
| 6 2 3 2 | 4 13 1 1 | 44 94 | (-) 44176 | 0.006187 |
| 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | -0.013268 |
| 6 2 3 2 | 13 14 1 1 | 53 95 | (-) 44257 | 0.005938 |
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | -0.010367 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.010025 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.012718 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | -0.005086 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | 0.008274 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | -0.008180 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | (-) 44200 | 0.007313 |
| 4 2 5 2 | 7 13 2 1 | 71 94 | (+) 44203 | -0.004313 |
| 4 2 5 2 | 7 13 2 1 | 71 94 | (-) 44203 | 0.004038 |
| 4 2 5 2 | 1 14 1 1 | 57 95 | (-) 44261 | 0.006010 |
| 8 5 1 5 | 7 11 2 2 | 15 150 | (-) 48179 | 0.004696 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.199163
Printed all double excitations greater than 0.003656
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.7283 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9496 %
Double Excitation Contribution (+/-): 0.3095 % / 0.7409 %
||T1||/||T2|| : 9.7058
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 | 41 | | -0.661407 |
| 6 3 | 2 1 | 42 | | 0.234459 |
| 7 2 | 1 1 | 25 | | 0.661407 |
| 7 2 | 2 1 | 26 | | -0.234459 |
+-----------------------------------------------------------------------------+
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.010968 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | 0.005484 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.009373 |
| 5 2 1 3 | 4 3 3 1 | 60 42 | (+) 7030 | 0.004860 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.005477 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | 0.006232 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | 0.005477 |
| 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | 0.006232 |
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | 0.012137 |
| 6 3 1 1 | 2 3 3 3 | 34 33 | (-) 15582 | -0.008470 |
| 6 3 1 1 | 15 4 2 3 | 31 34 | (-) 15693 | -0.008218 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | (+) 13789 | -0.008696 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | 0.007943 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | (+) 13790 | 0.006634 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | -0.008797 |
| 5 3 2 1 | 15 3 1 2 | 63 18 | (+) 13901 | 0.006634 |
| 5 3 2 1 | 15 3 1 2 | 63 18 | (-) 13901 | -0.004726 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | -0.011280 |
| 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | -0.009769 |
| 2 4 5 2 | 6 8 2 1 | 105 53 | (+) 17933 | 0.005095 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | 0.005477 |
| 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | 0.006232 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | 0.005477 |
| 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.006232 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.012137 |
| 7 2 1 1 | 2 3 3 3 | 34 33 | (-) 28350 | 0.008470 |
| 7 2 1 1 | 15 4 2 3 | 31 34 | (-) 28461 | 0.008218 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.007943 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.008797 |
| 5 2 3 1 | 7 3 1 2 | 63 18 | (-) 26669 | 0.004726 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | 0.011280 |
| 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | 0.009769 |
| 3 1 5 2 | 5 16 1 1 | 89 61 | (+) 31597 | -0.005095 |
| 8 1 1 1 | 5 3 1 3 | 5 57 | (+) 41473 | -0.004706 |
| 8 1 1 1 | 5 3 1 3 | 5 57 | (-) 41473 | 0.004397 |
| 8 1 1 1 | 7 3 1 3 | 7 57 | (+) 41475 | 0.006419 |
| 8 1 1 1 | 7 3 1 3 | 7 57 | (-) 41475 | -0.005528 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.014473 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | 0.009616 |
| 8 1 1 1 | 3 4 1 3 | 3 58 | (-) 41543 | 0.007834 |
| 8 1 1 1 | 6 4 1 3 | 6 58 | (-) 41546 | 0.004407 |
| 7 1 2 1 | 7 3 1 3 | 31 57 | (+) 41499 | 0.014704 |
| 7 1 2 1 | 7 3 1 3 | 31 57 | (-) 41499 | -0.017333 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | (+) 41500 | 0.006380 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | -0.008366 |
| 7 1 2 1 | 10 3 1 3 | 34 57 | (+) 41502 | -0.007440 |
| 7 1 2 1 | 10 3 1 3 | 34 57 | (-) 41502 | 0.009188 |
| 7 1 2 1 | 11 3 1 3 | 35 57 | (+) 41503 | 0.008377 |
| 7 1 2 1 | 11 3 1 3 | 35 57 | (-) 41503 | -0.009098 |
| 7 1 2 1 | 12 3 1 3 | 36 57 | (+) 41504 | -0.004841 |
| 7 1 2 1 | 12 3 1 3 | 36 57 | (-) 41504 | 0.006728 |
| 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | -0.014779 |
| 6 1 3 1 | 5 4 1 3 | 45 58 | (-) 41585 | 0.006725 |
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | -0.011332 |
| 6 1 3 1 | 9 4 1 3 | 49 58 | (-) 41589 | 0.006467 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.015861 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | 0.010170 |
| 4 1 5 1 | 4 3 1 3 | 60 57 | (-) 41528 | 0.008275 |
| 4 1 5 1 | 6 3 1 3 | 62 57 | (-) 41530 | -0.004523 |
| 8 2 1 2 | 5 13 2 1 | 13 94 | (+) 44145 | 0.004706 |
| 8 2 1 2 | 5 13 2 1 | 13 94 | (-) 44145 | -0.004397 |
| 8 2 1 2 | 7 13 2 1 | 15 94 | (+) 44147 | -0.006419 |
| 8 2 1 2 | 7 13 2 1 | 15 94 | (-) 44147 | 0.005528 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | -0.015861 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | -0.010170 |
| 8 2 1 2 | 3 14 2 1 | 11 95 | (-) 44215 | -0.008275 |
| 8 2 1 2 | 5 14 2 1 | 13 95 | (-) 44217 | 0.004523 |
| 7 2 2 2 | 15 13 1 1 | 39 94 | (+) 44171 | -0.014704 |
| 7 2 2 2 | 15 13 1 1 | 39 94 | (-) 44171 | 0.017333 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | (+) 44172 | -0.006380 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | 0.008366 |
| 6 2 3 2 | 2 13 1 1 | 42 94 | (+) 44174 | 0.007440 |
| 6 2 3 2 | 2 13 1 1 | 42 94 | (-) 44174 | -0.009188 |
| 6 2 3 2 | 3 13 1 1 | 43 94 | (+) 44175 | -0.008377 |
| 6 2 3 2 | 3 13 1 1 | 43 94 | (-) 44175 | 0.009098 |
| 6 2 3 2 | 4 13 1 1 | 44 94 | (+) 44176 | 0.004841 |
| 6 2 3 2 | 4 13 1 1 | 44 94 | (-) 44176 | -0.006728 |
| 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | 0.014779 |
| 6 2 3 2 | 13 14 1 1 | 53 95 | (-) 44257 | -0.006725 |
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | 0.011332 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | 0.010968 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | -0.014473 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | 0.005484 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | -0.009616 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | 0.009373 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | (-) 44200 | -0.007834 |
| 4 2 5 2 | 7 13 2 1 | 71 94 | (+) 44203 | 0.004860 |
| 4 2 5 2 | 7 13 2 1 | 71 94 | (-) 44203 | -0.004407 |
| 4 2 5 2 | 1 14 1 1 | 57 95 | (-) 44261 | -0.006467 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.198947
Printed all double excitations greater than 0.004100
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.2536 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1798 %
Double Excitation Contribution (+/-): 0.1875 % / 0.6327 %
||T1||/||T2|| : 10.9967
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 2 | 65 | | 0.961628 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 17 12 1 1 | 17 36 | (-) 5967 | -0.020713 |
| 1 2 5 3 | 1 3 1 1 | 117 42 | (-) 7087 | -0.020713 |
| 8 5 1 5 | 7 11 2 2 | 15 150 | (-) 48179 | -0.020458 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9623
Printed all single excitations greater than 0.199178
Printed all double excitations greater than 0.018112
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 167
Number of t2 amplitudes : 59442
Total number of amplitudes in ccsd : 59609
Iter. 1: Coupled cluster RSTAR energy : -107.3827772001514660
Iter. 1: Coupled cluster CCSD energy : -107.3894822467229773
Iter. 2: Coupled cluster CCSD energy : -107.3934783105685966
Iter. 3: Coupled cluster CCSD energy : -107.3934319061219185
Iter. 4: Coupled cluster CCSD energy : -107.3934052022670187
Iter. 5: Coupled cluster CCSD energy : -107.3934152236583373
Iter. 6: Coupled cluster CCSD energy : -107.3934161754049228
Iter. 7: Coupled cluster CCSD energy : -107.3934160374975022
Iter. 8: Coupled cluster CCSD energy : -107.3934160485674312
Iter. 9: Coupled cluster CCSD energy : -107.3934160469833046
CCSD energy converged to within 0.10D-07 is -107.393416046983
Final 2-norm of the CC vector function: 4.38549834D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9604753446
Total RSTAR energy: -107.3827772002
Total CCSD energy: -107.3934160470
+--------------------------------------------+
! 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: 59609
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 0.6098434830 16.5946853226
2 0.6383676157 17.3708664572
3 0.7309282384 19.8895691240
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.783572564028177
@@ 1 2 -106.755048431314648
@@ 1 3 -106.662487808619744
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5947 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2115 %
Double Excitation Contribution : 3.7885 %
||T1||/||T2|| : 5.0394
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 | | 0.957710 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 140 55 | 9785 | 0.070372 |
| 5 5 5 5 | 1 1 2 2 | 140 140 | 9870 | 0.061343 |
| 6 5 2 1 | 2 1 1 3 | 86 57 | 32881 | -0.046703 |
| 7 5 3 1 | 2 1 1 3 | 102 57 | 34377 | -0.046703 |
| 1 5 5 1 | 1 1 2 3 | 144 57 | 39522 | 0.043973 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.196175
Printed all double excitations greater than 0.038928
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3709 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7238 %
Double Excitation Contribution : 4.2762 %
||T1||/||T2|| : 4.7313
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 | | 0.957788 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | 0.066993 |
| 5 1 5 1 | 1 1 2 3 | 140 55 | 9785 | 0.058332 |
| 1 6 5 2 | 1 2 2 1 | 144 86 | 39551 | -0.049961 |
| 1 7 5 3 | 1 2 2 1 | 144 102 | 39567 | -0.049961 |
| 1 1 5 5 | 1 1 2 2 | 144 144 | 39609 | 0.045067 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.195677
Printed all double excitations greater than 0.041358
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.8896 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3817 %
Double Excitation Contribution : 4.6183 %
||T1||/||T2|| : 4.5445
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 | | 0.937241 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.083111 |
| 1 1 1 1 | 5 2 3 3 | 59 56 | 1767 | 0.047268 |
| 5 1 5 1 | 1 2 2 3 | 140 56 | 9786 | 0.054690 |
| 1 6 5 2 | 2 2 2 1 | 145 86 | 39695 | -0.050408 |
| 1 7 5 3 | 2 2 2 1 | 145 102 | 39711 | -0.050408 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9464
Printed all single excitations greater than 0.195327
Printed all double excitations greater than 0.042981
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 119051
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5459989792 14.8573880009
2 0.6197594888 16.8645135663
3 0.7175220545 19.5247683052
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.847417067795263
@@ 1 2 -106.773656558225895
@@ 1 3 -106.675893992442852
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.8574 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2733 %
Double Excitation Contribution (+/-): 0.2092 % / 0.5175 %
||T1||/||T2|| : 11.6879
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 | | 0.626767 |
| 5 5 | 1 2 | 140 | | 0.744780 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 140 55 | (+) 9785 | 0.021345 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.199272
Printed all double excitations greater than 0.017049
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8645 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5693 %
Double Excitation Contribution (+/-): 0.3383 % / 1.0924 %
||T1||/||T2|| : 8.3004
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 | | 0.740979 |
| 1 1 | 2 3 | 56 | | -0.273139 |
| 5 5 | 1 2 | 140 | | -0.591579 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 140 55 | (-) 9785 | 0.040334 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.198564
Printed all double excitations greater than 0.023922
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.5248 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6121 %
Double Excitation Contribution (+/-): 0.3068 % / 1.0811 %
||T1||/||T2|| : 8.4293
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 | | 0.936132 |
| 5 5 | 1 2 | 140 | | -0.238916 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.030252 |
| 5 1 5 1 | 1 2 2 3 | 140 56 | (-) 9786 | 0.033128 |
| 1 6 5 2 | 2 2 2 1 | 145 86 | (-) 39695 | 0.025291 |
| 1 7 5 3 | 2 2 2 1 | 145 102 | (-) 39711 | 0.025291 |
| 1 1 5 5 | 2 1 2 2 | 145 144 | (-) 39753 | -0.024004 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.198607
Printed all double excitations greater than 0.023562
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54244
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6098964694 16.5961271566
2 0.6243536282 16.9895264606
3 0.9088470531 24.7309863493
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.783519577605063
@@ 2 2 -106.769062418753563
@@ 2 3 -106.484568993909519
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5961 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6898 %
Double Excitation Contribution : 4.3102 %
||T1||/||T2|| : 4.7118
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.556882 |
| 6 5 | 1 2 | 97 | | 0.792549 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 19 2 2 | 25 46 | 5065 | 0.048602 |
| 2 5 1 5 | 14 6 3 2 | 44 145 | 16172 | 0.044316 |
| 1 5 2 5 | 26 5 1 2 | 71 144 | 16087 | 0.061680 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.195642
Printed all double excitations greater than 0.041522
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9895 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8893 %
Double Excitation Contribution : 4.1107 %
||T1||/||T2|| : 4.8298
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.780093 |
| 6 5 | 1 2 | 97 | | -0.562762 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 19 2 2 | 25 46 | 5065 | 0.069997 |
| 6 1 1 5 | 12 6 3 2 | 44 149 | 43460 | -0.044293 |
| 5 1 2 5 | 12 6 1 2 | 60 149 | 43476 | -0.043793 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.195846
Printed all double excitations greater than 0.040550
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.7310 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9081 %
Double Excitation Contribution : 4.0919 %
||T1||/||T2|| : 4.8413
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 | | 0.948393 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 9 15 3 3 | 39 69 | 7655 | 0.051241 |
| 1 1 2 1 | 21 14 1 3 | 66 68 | 7570 | 0.063216 |
| 6 1 5 1 | 13 14 1 3 | 93 68 | 7597 | -0.049497 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9532
Printed all single excitations greater than 0.195865
Printed all double excitations greater than 0.040457
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108376
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5427283293 14.7683890892
2 0.6130453160 16.6818116327
3 0.8798446481 23.9417907641
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.850687717718827
@@ 2 2 -106.780370730951404
@@ 2 3 -106.513571398899032
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7684 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1501 %
Double Excitation Contribution (+/-): 0.1533 % / 0.6966 %
||T1||/||T2|| : 10.8012
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.263640 |
| 6 5 | 1 2 | 97 | | 0.898672 |
| 6 5 | 2 2 | 98 | | -0.324786 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 26 5 1 2 | 71 144 | (-) 16087 | -0.021492 |
| 5 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | 0.018946 |
| 5 5 2 1 | 22 21 1 2 | 70 49 | (-) 32086 | 0.021562 |
| 2 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | -0.018755 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.199148
Printed all double excitations greater than 0.018438
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6818 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6641 %
Double Excitation Contribution (+/-): 0.2991 % / 1.0369 %
||T1||/||T2|| : 8.5938
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.947773 |
| 6 5 | 1 2 | 97 | | -0.227628 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | -0.029241 |
| 6 1 5 1 | 14 19 2 2 | 110 46 | (-) 5150 | -0.027896 |
| 6 1 1 5 | 12 6 3 2 | 44 149 | (-) 43460 | 0.025207 |
| 5 1 2 5 | 12 6 1 2 | 60 149 | (-) 43476 | 0.025238 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.198660
Printed all double excitations greater than 0.023117
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.9418 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8081 %
Double Excitation Contribution (+/-): 0.2472 % / 0.9447 %
||T1||/||T2|| : 9.1050
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 | | -0.427387 |
| 6 5 | 1 2 | 97 | | 0.317395 |
| 6 5 | 2 2 | 98 | | 0.818491 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 26 5 1 2 | 71 144 | (-) 16087 | -0.039710 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.198805
Printed all double excitations greater than 0.021835
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54244
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6098964694 16.5961271565
2 0.6243536282 16.9895264606
3 0.9088470531 24.7309863493
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.783519577605119
@@ 3 2 -106.769062418753677
@@ 3 3 -106.484568993909591
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5961 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6898 %
Double Excitation Contribution : 4.3102 %
||T1||/||T2|| : 4.7118
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.556882 |
| 7 5 | 1 2 | 97 | | 0.792549 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 19 2 2 | 25 46 | 5065 | 0.048602 |
| 3 5 1 5 | 14 6 3 2 | 44 145 | 16172 | 0.044316 |
| 1 5 3 5 | 18 5 1 2 | 71 144 | 16087 | 0.061680 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.195642
Printed all double excitations greater than 0.041522
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9895 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8893 %
Double Excitation Contribution : 4.1107 %
||T1||/||T2|| : 4.8298
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.780093 |
| 7 5 | 1 2 | 97 | | -0.562762 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 19 2 2 | 25 46 | 5065 | 0.069997 |
| 7 1 1 5 | 12 6 3 2 | 44 149 | 43460 | -0.043793 |
| 5 1 3 5 | 4 6 1 2 | 60 149 | 43476 | -0.044293 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.195846
Printed all double excitations greater than 0.040550
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.7310 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9081 %
Double Excitation Contribution : 4.0919 %
||T1||/||T2|| : 4.8413
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 | | 0.948393 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 27 3 3 | 31 81 | 8991 | 0.051241 |
| 1 1 3 1 | 5 26 1 3 | 58 80 | 8906 | 0.063216 |
| 7 1 5 1 | 4 26 2 3 | 100 80 | 8948 | -0.049497 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9532
Printed all single excitations greater than 0.195865
Printed all double excitations greater than 0.040457
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108376
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5427283293 14.7683890892
2 0.6130453160 16.6818116327
3 0.8798446481 23.9417907641
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.850687717718841
@@ 3 2 -106.780370730951574
@@ 3 3 -106.513571398899032
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7684 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1501 %
Double Excitation Contribution (+/-): 0.1533 % / 0.6966 %
||T1||/||T2|| : 10.8012
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.263640 |
| 7 5 | 1 2 | 97 | | 0.898672 |
| 7 5 | 2 2 | 98 | | -0.324786 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 18 5 1 2 | 71 144 | (-) 16087 | -0.021492 |
| 8 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | 0.021562 |
| 5 5 3 1 | 14 21 1 2 | 70 49 | (-) 32086 | 0.018946 |
| 3 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | -0.018755 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.199148
Printed all double excitations greater than 0.018438
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6818 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6641 %
Double Excitation Contribution (+/-): 0.2991 % / 1.0369 %
||T1||/||T2|| : 8.5938
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.947773 |
| 7 5 | 1 2 | 97 | | -0.227628 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | -0.029241 |
| 7 1 5 1 | 14 19 2 2 | 110 46 | (-) 5150 | -0.027896 |
| 7 1 1 5 | 12 6 3 2 | 44 149 | (-) 43460 | 0.025238 |
| 5 1 3 5 | 4 6 1 2 | 60 149 | (-) 43476 | 0.025207 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.198660
Printed all double excitations greater than 0.023117
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.9418 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8081 %
Double Excitation Contribution (+/-): 0.2472 % / 0.9447 %
||T1||/||T2|| : 9.1050
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 | | -0.427387 |
| 7 5 | 1 2 | 97 | | 0.317395 |
| 7 5 | 2 2 | 98 | | 0.818491 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 18 5 1 2 | 71 144 | (-) 16087 | -0.039710 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.198805
Printed all double excitations greater than 0.021835
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 49540
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9132614349 24.8511077900
2 0.9173414847 24.9621315929
3 1.0026371052 27.2831434928
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.480154612054037
@@ 4 2 -106.476074562247490
@@ 4 3 -106.390778941783282
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.8511 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0817 %
Double Excitation Contribution : 3.9183 %
||T1||/||T2|| : 4.9519
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 | | 0.687061 |
| 3 2 | 1 1 | 25 | | 0.687061 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | 0.044959 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | 0.044959 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.196043
Printed all double excitations greater than 0.039589
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.9621 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0213 %
Double Excitation Contribution : 3.9787 %
||T1||/||T2|| : 4.9126
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 | | 0.688561 |
| 3 2 | 1 1 | 25 | | -0.688561 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | -0.044512 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | 0.044512 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.195981
Printed all double excitations greater than 0.039894
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.2831 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1160 %
Double Excitation Contribution : 4.8840 %
||T1||/||T2|| : 4.4131
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 17 | | 0.968929 |
+-----------------------------------------------------------------------------+
| 8 1 5 1 | 5 12 2 2 | 67 39 | 15271 | 0.065293 |
| 8 1 1 5 | 6 10 3 2 | 22 153 | 48196 | -0.049587 |
| 8 1 1 5 | 8 11 1 2 | 8 154 | 48254 | 0.044272 |
| 7 1 2 5 | 14 10 1 2 | 38 153 | 48212 | -0.049587 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.195055
Printed all double excitations greater than 0.044199
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 99010
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9040866535 24.6014492867
2 0.9184395125 24.9920104486
3 0.9904474248 26.9514454167
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.489329393511767
@@ 4 2 -106.474976534471821
@@ 4 3 -106.402968622157232
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.6014 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7634 %
Double Excitation Contribution (+/-): 0.3164 % / 0.9202 %
||T1||/||T2|| : 8.9369
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 | | 0.690072 |
| 3 2 | 1 1 | 25 | | 0.690072 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | -0.022738 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | -0.022738 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.198760
Printed all double excitations greater than 0.022240
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.9920 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6690 %
Double Excitation Contribution (+/-): 0.3270 % / 1.0040 %
||T1||/||T2|| : 8.6099
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 | | 0.698083 |
| 3 2 | 1 1 | 25 | | -0.698083 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.023121 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | -0.023121 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.198665
Printed all double excitations greater than 0.023074
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.9514 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7262 %
Double Excitation Contribution (+/-): 0.2429 % / 1.0309 %
||T1||/||T2|| : 8.8037
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 17 | | 0.977779 |
+-----------------------------------------------------------------------------+
| 8 1 5 1 | 5 12 2 2 | 67 39 | (-) 15271 | -0.026531 |
| 8 1 1 5 | 6 10 3 2 | 22 153 | (-) 48196 | 0.025157 |
| 8 1 1 5 | 8 11 1 2 | 8 154 | (-) 48254 | -0.023825 |
| 7 1 2 5 | 14 10 1 2 | 38 153 | (-) 48212 | 0.025157 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.198722
Printed all double excitations greater than 0.022572
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 59136
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5814809703 15.8229020923
2 0.6295801917 17.1317484860
3 0.6992096171 19.0264615332
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -106.811935076731928
@@ 5 2 -106.763835855330626
@@ 5 3 -106.694206429920584
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.8229 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7445 %
Double Excitation Contribution : 4.2555 %
||T1||/||T2|| : 4.7433
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 144 | | 0.919688 |
| 5 1 | 1 3 | 57 | | 0.301546 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | 0.047034 |
| 5 5 1 5 | 23 3 2 2 | 51 142 | 24021 | 0.063888 |
| 1 5 5 5 | 20 2 1 2 | 136 141 | 23936 | 0.099232 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.195698
Printed all double excitations greater than 0.041258
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1317 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3638 %
Double Excitation Contribution : 4.6362 %
||T1||/||T2|| : 4.5354
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 144 | | -0.269214 |
| 1 5 | 2 2 | 145 | | 0.416113 |
| 5 1 | 1 3 | 57 | | 0.835022 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | 0.061249 |
| 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.077450 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | 14335 | -0.043824 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | 17007 | -0.043824 |
| 1 5 5 5 | 17 3 1 2 | 133 142 | 24103 | 0.044469 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.195309
Printed all double excitations greater than 0.043063
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.0265 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7491 %
Double Excitation Contribution : 4.2509 %
||T1||/||T2|| : 4.7460
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 2 2 | 145 | | 0.880667 |
| 5 1 | 1 3 | 57 | | -0.380103 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 25 3 1 1 | 141 84 | 14251 | -0.046500 |
| 6 3 2 3 | 9 4 1 1 | 93 100 | 16923 | -0.046500 |
| 5 5 1 5 | 20 4 2 2 | 48 143 | 24188 | 0.077112 |
| 1 5 5 5 | 21 2 1 2 | 137 141 | 23937 | 0.042102 |
| 1 5 5 5 | 17 3 1 2 | 133 142 | 24103 | 0.056065 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.195703
Printed all double excitations greater than 0.041235
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 118102
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5379324608 14.6378868695
2 0.6231382785 16.9564551135
3 0.6905522146 18.7908816289
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -106.855483586197067
@@ 5 2 -106.770277768434340
@@ 5 3 -106.702863832367825
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.6379 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2677 %
Double Excitation Contribution (+/-): 0.1479 % / 0.5844 %
||T1||/||T2|| : 11.6425
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 144 | | 0.880856 |
| 5 1 | 1 3 | 57 | | 0.429721 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.018302 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.018302 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.199266
Printed all double excitations greater than 0.017115
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9565 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6835 %
Double Excitation Contribution (+/-): 0.2665 % / 1.0500 %
||T1||/||T2|| : 8.6579
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 144 | | -0.397339 |
| 1 5 | 2 2 | 145 | | 0.488803 |
| 5 1 | 1 3 | 57 | | 0.758436 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | -0.031818 |
| 5 5 1 5 | 23 3 2 2 | 51 142 | (-) 24021 | 0.026364 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.198679
Printed all double excitations greater than 0.022948
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.7909 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6921 %
Double Excitation Contribution (+/-): 0.2743 % / 1.0337 %
||T1||/||T2|| : 8.6865
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 2 2 | 145 | | 0.854829 |
| 5 1 | 1 3 | 57 | | -0.446022 |
+-----------------------------------------------------------------------------+
| 1 5 5 5 | 17 3 1 2 | 133 142 | (-) 24103 | -0.036045 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.198688
Printed all double excitations greater than 0.022873
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54236
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5741921909 15.6245643166
2 0.6299855096 17.1427777479
3 0.9410469577 25.6071903262
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -106.819223856094197
@@ 6 2 -106.763430537402172
@@ 6 3 -106.452369089262518
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6246 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9405 %
Double Excitation Contribution : 4.0595 %
||T1||/||T2|| : 4.8614
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 100 | | 0.922624 |
| 6 1 | 1 3 | 33 | | 0.313146 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 3 12 2 1 | 31 57 | 9551 | -0.043951 |
| 1 1 5 2 | 7 22 1 1 | 123 67 | 11343 | -0.044165 |
| 5 6 1 5 | 11 15 3 1 | 67 95 | 16047 | 0.050390 |
| 1 6 5 5 | 17 15 1 1 | 133 95 | 16113 | 0.044905 |
| 6 5 1 5 | 13 8 2 2 | 29 147 | 35713 | 0.052533 |
| 5 5 2 5 | 10 7 1 2 | 58 146 | 35628 | 0.064901 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.195898
Printed all double excitations greater than 0.040296
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1428 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8396 %
Double Excitation Contribution : 4.1604 %
||T1||/||T2|| : 4.7996
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 100 | | -0.317539 |
| 6 1 | 1 3 | 33 | | 0.885751 |
| 6 1 | 2 3 | 34 | | -0.255643 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 19 23 1 1 | 19 68 | 11409 | -0.047612 |
| 6 1 2 2 | 13 12 1 1 | 97 57 | 9617 | -0.053151 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.048137 |
| 6 1 1 1 | 9 21 3 2 | 41 48 | 24439 | 0.061720 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.195795
Printed all double excitations greater than 0.040794
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.6072 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4293 %
Double Excitation Contribution : 4.5707 %
||T1||/||T2|| : 4.5693
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 | 49 | | 0.836211 |
| 6 1 | 2 3 | 34 | | 0.457019 |
+-----------------------------------------------------------------------------+
| 6 1 2 2 | 14 12 1 1 | 98 57 | 9618 | -0.043615 |
| 6 1 1 1 | 12 22 1 2 | 12 49 | 24524 | 0.047095 |
| 5 1 2 1 | 14 18 1 3 | 62 72 | 27196 | 0.061725 |
| 5 1 2 1 | 16 18 1 3 | 64 72 | 27198 | 0.043147 |
| 2 1 5 1 | 7 17 1 3 | 91 71 | 27111 | 0.055861 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9597
Printed all single excitations greater than 0.195376
Printed all double excitations greater than 0.042758
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108358
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5622014715 15.2982802447
2 0.5993806859 16.3099781313
3 0.9146541523 24.8890055579
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -106.831214575470767
@@ 6 2 -106.794035361112549
@@ 6 3 -106.478761894666491
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2983 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0420 %
Double Excitation Contribution (+/-): 0.1684 % / 0.7896 %
||T1||/||T2|| : 10.1678
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 100 | | 0.774029 |
| 6 1 | 1 3 | 33 | | 0.587070 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 13 8 2 2 | 29 147 | (-) 35713 | -0.019770 |
| 5 5 2 5 | 10 7 1 2 | 58 146 | (-) 35628 | -0.027261 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.199040
Printed all double excitations greater than 0.019576
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.3100 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8228 %
Double Excitation Contribution (+/-): 0.2333 % / 0.9439 %
||T1||/||T2|| : 9.1621
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 100 | | -0.611648 |
| 6 1 | 1 3 | 33 | | 0.712578 |
| 6 1 | 2 3 | 34 | | -0.310143 |
+-----------------------------------------------------------------------------+
| 1 6 5 5 | 17 15 1 1 | 133 95 | (-) 16113 | 0.023069 |
| 5 5 2 5 | 10 7 1 2 | 58 146 | (-) 35628 | 0.025735 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.198819
Printed all double excitations greater than 0.021700
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.8890 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6482 %
Double Excitation Contribution (+/-): 0.2740 % / 1.0778 %
||T1||/||T2|| : 8.5427
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 | 49 | | -0.343676 |
| 6 1 | 1 3 | 33 | | 0.330799 |
| 6 1 | 2 3 | 34 | | 0.850650 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 12 22 1 2 | 12 49 | (-) 24524 | -0.035625 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.198644
Printed all double excitations greater than 0.023253
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54236
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5741921909 15.6245643166
2 0.6299855096 17.1427777479
3 0.9410469577 25.6071903262
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -106.819223856094339
@@ 7 2 -106.763430537402186
@@ 7 3 -106.452369089262163
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6246 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9405 %
Double Excitation Contribution : 4.0595 %
||T1||/||T2|| : 4.8614
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 100 | | 0.922624 |
| 7 1 | 1 3 | 33 | | 0.313146 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 4 2 1 | 31 57 | 9551 | -0.044165 |
| 1 1 5 3 | 7 14 1 1 | 123 67 | 11343 | -0.043951 |
| 5 7 1 5 | 11 15 3 1 | 67 95 | 16047 | 0.050390 |
| 1 7 5 5 | 17 15 1 1 | 133 95 | 16113 | 0.044905 |
| 7 5 1 5 | 13 8 2 2 | 29 147 | 43693 | 0.052533 |
| 5 5 3 5 | 2 7 1 2 | 58 146 | 43608 | 0.064901 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.195898
Printed all double excitations greater than 0.040296
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1428 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8396 %
Double Excitation Contribution : 4.1604 %
||T1||/||T2|| : 4.7996
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 100 | | -0.317539 |
| 7 1 | 1 3 | 33 | | 0.885751 |
| 7 1 | 2 3 | 34 | | -0.255643 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.048137 |
| 5 1 1 3 | 19 15 1 1 | 19 68 | 11409 | -0.053151 |
| 6 1 2 3 | 13 4 1 1 | 97 57 | 9617 | -0.047612 |
| 7 1 1 1 | 9 21 3 2 | 41 48 | 32419 | 0.061720 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.195795
Printed all double excitations greater than 0.040794
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.6072 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4293 %
Double Excitation Contribution : 4.5707 %
||T1||/||T2|| : 4.5693
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 | 57 | | 0.836211 |
| 7 1 | 2 3 | 34 | | 0.457019 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 20 15 1 1 | 20 68 | 11410 | -0.043615 |
| 7 1 1 1 | 12 22 1 2 | 12 49 | 32504 | 0.047095 |
| 7 2 1 2 | 14 3 2 1 | 30 84 | 36512 | 0.061725 |
| 7 2 1 2 | 16 3 2 1 | 32 84 | 36514 | 0.043147 |
| 5 2 3 2 | 3 2 1 1 | 59 83 | 36427 | 0.055861 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9597
Printed all single excitations greater than 0.195376
Printed all double excitations greater than 0.042758
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108358
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5622014715 15.2982802447
2 0.5993806859 16.3099781313
3 0.9146541523 24.8890055579
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -106.831214575470867
@@ 7 2 -106.794035361112606
@@ 7 3 -106.478761894666576
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2983 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0420 %
Double Excitation Contribution (+/-): 0.1684 % / 0.7896 %
||T1||/||T2|| : 10.1678
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 100 | | 0.774029 |
| 7 1 | 1 3 | 33 | | 0.587070 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 13 8 2 2 | 29 147 | (-) 43693 | -0.019770 |
| 5 5 3 5 | 2 7 1 2 | 58 146 | (-) 43608 | -0.027261 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.199040
Printed all double excitations greater than 0.019576
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.3100 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8228 %
Double Excitation Contribution (+/-): 0.2333 % / 0.9439 %
||T1||/||T2|| : 9.1621
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 100 | | -0.611648 |
| 7 1 | 1 3 | 33 | | 0.712578 |
| 7 1 | 2 3 | 34 | | -0.310143 |
+-----------------------------------------------------------------------------+
| 1 7 5 5 | 17 15 1 1 | 133 95 | (-) 16113 | 0.023069 |
| 5 5 3 5 | 2 7 1 2 | 58 146 | (-) 43608 | 0.025735 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.198819
Printed all double excitations greater than 0.021700
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.8890 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6482 %
Double Excitation Contribution (+/-): 0.2740 % / 1.0778 %
||T1||/||T2|| : 8.5427
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 | 57 | | -0.343676 |
| 7 1 | 1 3 | 33 | | 0.330799 |
| 7 1 | 2 3 | 34 | | 0.850650 |
+-----------------------------------------------------------------------------+
| 7 1 1 1 | 12 22 1 2 | 12 49 | (-) 32504 | -0.035625 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.198644
Printed all double excitations greater than 0.023253
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 49532
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9065746775 24.6691518651
2 0.9073547793 24.6903795130
3 0.9677595839 26.3340778602
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -106.486841369459896
@@ 8 2 -106.486061267730946
@@ 8 3 -106.425656463089751
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.6692 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0346 %
Double Excitation Contribution : 3.9654 %
||T1||/||T2|| : 4.9212
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 | 41 | | 0.652820 |
| 6 3 | 2 1 | 42 | | -0.226851 |
| 7 2 | 1 1 | 25 | | 0.652820 |
| 7 2 | 2 1 | 26 | | -0.226851 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.041906 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.041906 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.195994
Printed all double excitations greater than 0.039827
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.6904 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8537 %
Double Excitation Contribution : 3.1463 %
||T1||/||T2|| : 5.5482
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 | 41 | | 0.651252 |
| 6 3 | 2 1 | 42 | | -0.240340 |
| 7 2 | 1 1 | 25 | | -0.651252 |
| 7 2 | 2 1 | 26 | | 0.240340 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 13 12 2 1 | 41 36 | 5991 | 0.007950 |
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | -0.007596 |
| 7 3 3 2 | 10 11 1 1 | 110 35 | 5890 | 0.008693 |
| 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | -0.009680 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | -0.007485 |
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | 0.007793 |
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | 0.007596 |
| 5 2 1 3 | 12 3 2 1 | 40 42 | 7010 | -0.008693 |
| 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | 0.009680 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | 0.007485 |
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | -0.007793 |
| 1 2 5 3 | 10 3 1 1 | 126 42 | 7096 | -0.007950 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | -0.013733 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | 0.014506 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | 0.013733 |
| 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | 0.014506 |
| 6 3 1 1 | 12 3 1 2 | 12 18 | 13850 | 0.007327 |
| 6 3 1 1 | 6 3 2 2 | 22 18 | 13860 | -0.007327 |
| 6 3 1 1 | 2 3 3 3 | 34 33 | 15582 | -0.017184 |
| 6 3 1 1 | 15 4 2 3 | 31 34 | 15693 | 0.016556 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.008487 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | -0.018784 |
| 5 3 2 1 | 19 2 1 2 | 67 17 | 13791 | -0.009169 |
| 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | 0.007660 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | -0.012025 |
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | 0.012025 |
| 2 3 5 1 | 10 3 1 3 | 94 33 | 15642 | 0.008617 |
| 2 3 5 1 | 5 3 2 3 | 104 33 | 15652 | -0.008617 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | 17373 | -0.008705 |
| 2 4 5 2 | 14 4 2 1 | 113 49 | 17485 | 0.007657 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | 0.011882 |
| 2 4 5 2 | 11 6 2 1 | 110 51 | 17710 | -0.009981 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | -0.011882 |
| 5 1 2 3 | 12 23 1 1 | 60 76 | 20510 | 0.009981 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | 0.007609 |
| 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | -0.007609 |
| 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | -0.007845 |
| 6 7 1 5 | 5 7 1 2 | 5 103 | 23533 | 0.008023 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | 0.013733 |
| 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | 0.014506 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | 0.013733 |
| 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | -0.014506 |
| 7 2 1 1 | 14 3 1 2 | 14 18 | 26620 | -0.007327 |
| 7 2 1 1 | 7 3 3 2 | 39 18 | 26645 | -0.007327 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | 0.012025 |
| 7 2 1 1 | 2 3 3 3 | 34 33 | 28350 | 0.017184 |
| 7 2 1 1 | 7 4 1 3 | 7 34 | 28437 | -0.008617 |
| 7 2 1 1 | 15 4 2 3 | 31 34 | 28461 | -0.016556 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | -0.008487 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | 0.018784 |
| 5 2 3 1 | 11 2 1 2 | 67 17 | 26559 | 0.009169 |
| 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | -0.007660 |
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | 0.012025 |
| 3 2 5 1 | 12 3 1 3 | 96 33 | 28412 | -0.008617 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | 0.011882 |
| 7 1 1 2 | 2 4 1 1 | 2 49 | 30142 | -0.009981 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | -0.007609 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | 31037 | 0.008705 |
| 3 1 5 2 | 13 12 1 1 | 97 57 | 31149 | -0.007657 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | 0.011882 |
| 3 1 5 2 | 10 14 1 1 | 94 59 | 31374 | -0.009981 |
| 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | -0.007609 |
| 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | 0.007845 |
| 7 6 1 5 | 5 7 1 2 | 5 103 | 36301 | -0.008023 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | 0.007596 |
| 8 1 1 1 | 7 3 1 3 | 7 57 | 41475 | -0.008688 |
| 8 1 1 1 | 2 3 2 3 | 10 57 | 41478 | 0.008693 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.022862 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | 0.015965 |
| 8 1 1 1 | 3 4 1 3 | 3 58 | 41543 | 0.013702 |
| 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | -0.007221 |
| 8 1 1 1 | 6 4 1 3 | 6 58 | 41546 | 0.007374 |
| 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | -0.032457 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | -0.015651 |
| 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | 0.009680 |
| 7 1 2 1 | 10 3 1 3 | 34 57 | 41502 | 0.017872 |
| 7 1 2 1 | 11 3 1 3 | 35 57 | 41503 | -0.018565 |
| 7 1 2 1 | 12 3 1 3 | 36 57 | 41504 | 0.013185 |
| 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | -0.029353 |
| 6 1 3 1 | 5 4 1 3 | 45 58 | 41585 | 0.012852 |
| 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | -0.024196 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | 0.007793 |
| 6 1 3 1 | 9 4 1 3 | 49 58 | 41589 | 0.014349 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | 0.028442 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | 0.020610 |
| 4 1 5 1 | 4 3 1 3 | 60 57 | 41528 | 0.014449 |
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | -0.010165 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | 0.007596 |
| 8 2 1 2 | 7 13 2 1 | 15 94 | 44147 | 0.008688 |
| 8 2 1 2 | 2 13 3 1 | 18 94 | 44150 | 0.008693 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | -0.028442 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | -0.020610 |
| 8 2 1 2 | 3 14 2 1 | 11 95 | 44215 | -0.014449 |
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | 0.010165 |
| 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | 0.032457 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | 0.015651 |
| 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | 0.009680 |
| 6 2 3 2 | 2 13 1 1 | 42 94 | 44174 | -0.017872 |
| 6 2 3 2 | 3 13 1 1 | 43 94 | 44175 | 0.018565 |
| 6 2 3 2 | 4 13 1 1 | 44 94 | 44176 | -0.013185 |
| 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | 0.029353 |
| 6 2 3 2 | 13 14 1 1 | 53 95 | 44257 | -0.012852 |
| 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | 0.024196 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | 0.007793 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | -0.022862 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | -0.015965 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | 44200 | -0.013702 |
| 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | 0.007221 |
| 4 2 5 2 | 7 13 2 1 | 71 94 | 44203 | -0.007374 |
| 4 2 5 2 | 1 14 1 1 | 57 95 | 44261 | -0.014349 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.196829
Printed all double excitations greater than 0.007095
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.3341 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8957 %
Double Excitation Contribution : 4.1043 %
||T1||/||T2|| : 4.8337
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 2 | 65 | | 0.975699 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 17 12 1 1 | 17 36 | 5967 | -0.047260 |
| 1 2 5 3 | 1 3 1 1 | 117 42 | 7087 | -0.047260 |
| 1 8 5 5 | 24 5 2 1 | 167 59 | 10027 | 0.047014 |
| 8 5 1 5 | 7 11 2 2 | 15 150 | 48179 | 0.053714 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.195853
Printed all double excitations greater than 0.040518
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 98992
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8811137304 23.9763242503
2 0.9048833248 24.6231278169
3 0.9591444275 26.0996475306
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -106.512302316593662
@@ 8 2 -106.488532722163455
@@ 8 3 -106.434271619444161
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.9763 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1238 %
Double Excitation Contribution (+/-): 0.2092 % / 0.6671 %
||T1||/||T2|| : 10.6359
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 2 | 65 | | -0.246121 |
| 6 3 | 1 1 | 41 | | 0.620621 |
| 6 3 | 2 1 | 42 | | -0.271892 |
| 7 2 | 1 1 | 25 | | 0.620621 |
| 7 2 | 2 1 | 26 | | -0.271892 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 17 12 1 1 | 17 36 | (+) 5967 | 0.003782 |
| 5 3 1 2 | 17 12 1 1 | 17 36 | (-) 5967 | 0.006081 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.007739 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | 0.003999 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.006863 |
| 1 2 5 3 | 1 3 1 1 | 117 42 | (+) 7087 | 0.003782 |
| 1 2 5 3 | 1 3 1 1 | 117 42 | (-) 7087 | 0.006081 |
| 1 8 5 5 | 24 5 2 1 | 167 59 | (-) 10027 | -0.004099 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | 0.006061 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | -0.006965 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | -0.004625 |
| 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | -0.006233 |
| 6 3 1 1 | 2 3 3 3 | 34 33 | (-) 15582 | 0.009251 |
| 6 3 1 1 | 15 4 2 3 | 31 34 | (-) 15693 | -0.004827 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.004542 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.009203 |
| 5 3 2 1 | 19 2 1 2 | 67 17 | (-) 13791 | 0.004378 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | 0.004045 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | -0.009448 |
| 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | -0.008720 |
| 2 4 5 2 | 11 6 2 1 | 110 51 | (-) 17710 | -0.003862 |
| 2 4 5 2 | 6 8 2 1 | 105 53 | (+) 17933 | 0.004739 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.004933 |
| 5 1 2 3 | 12 23 1 1 | 60 76 | (-) 20510 | -0.003983 |
| 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | 0.003799 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | 0.004625 |
| 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | 0.006233 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | 0.006061 |
| 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.006965 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | 0.004045 |
| 7 2 1 1 | 2 3 3 3 | 34 33 | (-) 28350 | 0.009251 |
| 7 2 1 1 | 15 4 2 3 | 31 34 | (-) 28461 | -0.004827 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.004542 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.009203 |
| 5 2 3 1 | 11 2 1 2 | 67 17 | (-) 26559 | 0.004378 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.004933 |
| 7 1 1 2 | 2 4 1 1 | 2 49 | (-) 30142 | -0.003983 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | -0.009448 |
| 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | -0.008720 |
| 3 1 5 2 | 10 14 1 1 | 94 59 | (-) 31374 | 0.003862 |
| 3 1 5 2 | 5 16 1 1 | 89 61 | (+) 31597 | 0.004739 |
| 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | 0.003799 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | 0.003765 |
| 8 1 1 1 | 7 3 1 3 | 7 57 | (+) 41475 | 0.004626 |
| 8 1 1 1 | 7 3 1 3 | 7 57 | (-) 41475 | -0.004143 |
| 8 1 1 1 | 2 3 2 3 | 10 57 | (-) 41478 | 0.004163 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.010782 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | 0.007579 |
| 8 1 1 1 | 3 4 1 3 | 3 58 | (-) 41543 | 0.006433 |
| 7 1 2 1 | 7 3 1 3 | 31 57 | (+) 41499 | 0.011750 |
| 7 1 2 1 | 7 3 1 3 | 31 57 | (-) 41499 | -0.014971 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | (+) 41500 | 0.005056 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | -0.007356 |
| 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | 0.004658 |
| 7 1 2 1 | 10 3 1 3 | 34 57 | (+) 41502 | -0.006143 |
| 7 1 2 1 | 10 3 1 3 | 34 57 | (-) 41502 | 0.008393 |
| 7 1 2 1 | 11 3 1 3 | 35 57 | (+) 41503 | 0.007211 |
| 7 1 2 1 | 11 3 1 3 | 35 57 | (-) 41503 | -0.008583 |
| 7 1 2 1 | 12 3 1 3 | 36 57 | (+) 41504 | -0.003891 |
| 7 1 2 1 | 12 3 1 3 | 36 57 | (-) 41504 | 0.006215 |
| 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | -0.013671 |
| 6 1 3 1 | 5 4 1 3 | 45 58 | (-) 41585 | 0.005914 |
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | -0.011326 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | 0.003918 |
| 6 1 3 1 | 9 4 1 3 | 49 58 | (-) 41589 | 0.006799 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.012968 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | 0.009047 |
| 4 1 5 1 | 4 3 1 3 | 60 57 | (-) 41528 | 0.006966 |
| 4 1 5 1 | 6 3 1 3 | 62 57 | (-) 41530 | -0.004527 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | -0.003765 |
| 8 2 1 2 | 7 13 2 1 | 15 94 | (+) 44147 | 0.004626 |
| 8 2 1 2 | 7 13 2 1 | 15 94 | (-) 44147 | -0.004143 |
| 8 2 1 2 | 2 13 3 1 | 18 94 | (-) 44150 | -0.004163 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.012968 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | 0.009047 |
| 8 2 1 2 | 3 14 2 1 | 11 95 | (-) 44215 | 0.006966 |
| 8 2 1 2 | 5 14 2 1 | 13 95 | (-) 44217 | -0.004527 |
| 7 2 2 2 | 15 13 1 1 | 39 94 | (+) 44171 | 0.011750 |
| 7 2 2 2 | 15 13 1 1 | 39 94 | (-) 44171 | -0.014971 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | (+) 44172 | 0.005056 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | -0.007356 |
| 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | -0.004658 |
| 6 2 3 2 | 2 13 1 1 | 42 94 | (+) 44174 | -0.006143 |
| 6 2 3 2 | 2 13 1 1 | 42 94 | (-) 44174 | 0.008393 |
| 6 2 3 2 | 3 13 1 1 | 43 94 | (+) 44175 | 0.007211 |
| 6 2 3 2 | 3 13 1 1 | 43 94 | (-) 44175 | -0.008583 |
| 6 2 3 2 | 4 13 1 1 | 44 94 | (+) 44176 | -0.003891 |
| 6 2 3 2 | 4 13 1 1 | 44 94 | (-) 44176 | 0.006215 |
| 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | -0.013671 |
| 6 2 3 2 | 13 14 1 1 | 53 95 | (-) 44257 | 0.005914 |
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | -0.011326 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | -0.003918 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.007739 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.010782 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | -0.003999 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | 0.007579 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | -0.006863 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | (-) 44200 | 0.006433 |
| 4 2 5 2 | 1 14 1 1 | 57 95 | (-) 44261 | 0.006799 |
| 8 5 1 5 | 7 11 2 2 | 15 150 | (-) 48179 | 0.006372 |
| 7 5 2 5 | 4 12 1 2 | 28 151 | (-) 48264 | 0.004445 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.199122
Printed all double excitations greater than 0.003744
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.6231 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7403 %
Double Excitation Contribution (+/-): 0.2565 % / 1.0032 %
||T1||/||T2|| : 8.8534
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 | 41 | | -0.656302 |
| 6 3 | 2 1 | 42 | | 0.245811 |
| 7 2 | 1 1 | 25 | | 0.656302 |
| 7 2 | 2 1 | 26 | | -0.245811 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 1 11 1 1 | 117 35 | (-) 5897 | -0.005318 |
| 5 2 1 3 | 19 3 2 1 | 47 42 | (-) 7017 | 0.005318 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.008236 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.007848 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.004961 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | 0.006676 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | 0.004961 |
| 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | 0.006676 |
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | 0.021796 |
| 6 3 1 1 | 2 3 3 3 | 34 33 | (-) 15582 | -0.016802 |
| 6 3 1 1 | 15 4 2 3 | 31 34 | (-) 15693 | -0.017267 |
| 6 3 1 1 | 16 4 2 3 | 32 34 | (-) 15694 | 0.008644 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | (+) 13789 | -0.008756 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | 0.010175 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | (+) 13790 | 0.007604 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | -0.011515 |
| 5 3 2 1 | 19 2 1 2 | 67 17 | (-) 13791 | -0.004876 |
| 5 3 2 1 | 15 3 1 2 | 63 18 | (+) 13901 | 0.007604 |
| 5 3 2 1 | 15 3 1 2 | 63 18 | (-) 13901 | -0.007350 |
| 5 3 2 1 | 16 3 1 2 | 64 18 | (-) 13902 | 0.005257 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | -0.010308 |
| 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | -0.009524 |
| 2 4 5 2 | 6 8 2 1 | 105 53 | (+) 17933 | 0.005120 |
| 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | 0.005606 |
| 6 7 1 5 | 5 7 1 2 | 5 103 | (-) 23533 | -0.004735 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | 0.004961 |
| 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | 0.006676 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | 0.004961 |
| 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.006676 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.021796 |
| 7 2 1 1 | 2 3 3 3 | 34 33 | (-) 28350 | 0.016802 |
| 7 2 1 1 | 15 4 2 3 | 31 34 | (-) 28461 | 0.017267 |
| 7 2 1 1 | 16 4 2 3 | 32 34 | (-) 28462 | -0.008644 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.010175 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.011515 |
| 5 2 3 1 | 11 2 1 2 | 67 17 | (-) 26559 | 0.004876 |
| 5 2 3 1 | 7 3 1 2 | 63 18 | (-) 26669 | 0.007350 |
| 5 2 3 1 | 8 3 1 2 | 64 18 | (-) 26670 | -0.005257 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | 0.010308 |
| 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | 0.009524 |
| 3 1 5 2 | 5 16 1 1 | 89 61 | (+) 31597 | -0.005120 |
| 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | -0.005606 |
| 7 6 1 5 | 5 7 1 2 | 5 103 | (-) 36301 | 0.004735 |
| 8 1 1 1 | 7 3 1 3 | 7 57 | (+) 41475 | 0.004933 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.011930 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | 0.008742 |
| 8 1 1 1 | 3 4 1 3 | 3 58 | (-) 41543 | 0.006815 |
| 7 1 2 1 | 7 3 1 3 | 31 57 | (+) 41499 | 0.012852 |
| 7 1 2 1 | 7 3 1 3 | 31 57 | (-) 41499 | -0.016614 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | (+) 41500 | 0.005367 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | -0.007911 |
| 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | 0.005318 |
| 7 1 2 1 | 10 3 1 3 | 34 57 | (+) 41502 | -0.006522 |
| 7 1 2 1 | 10 3 1 3 | 34 57 | (-) 41502 | 0.008999 |
| 7 1 2 1 | 11 3 1 3 | 35 57 | (+) 41503 | 0.007917 |
| 7 1 2 1 | 11 3 1 3 | 35 57 | (-) 41503 | -0.009470 |
| 7 1 2 1 | 12 3 1 3 | 36 57 | (-) 41504 | 0.006631 |
| 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | -0.015035 |
| 6 1 3 1 | 5 4 1 3 | 45 58 | (-) 41585 | 0.006517 |
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | -0.012378 |
| 6 1 3 1 | 9 4 1 3 | 49 58 | (-) 41589 | 0.007343 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.013904 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | 0.009741 |
| 4 1 5 1 | 4 3 1 3 | 60 57 | (-) 41528 | 0.007384 |
| 4 1 5 1 | 6 3 1 3 | 62 57 | (-) 41530 | -0.004861 |
| 8 2 1 2 | 7 13 2 1 | 15 94 | (+) 44147 | -0.004933 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | -0.013904 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | -0.009741 |
| 8 2 1 2 | 3 14 2 1 | 11 95 | (-) 44215 | -0.007384 |
| 8 2 1 2 | 5 14 2 1 | 13 95 | (-) 44217 | 0.004861 |
| 7 2 2 2 | 15 13 1 1 | 39 94 | (+) 44171 | -0.012852 |
| 7 2 2 2 | 15 13 1 1 | 39 94 | (-) 44171 | 0.016614 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | (+) 44172 | -0.005367 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | 0.007911 |
| 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | 0.005318 |
| 6 2 3 2 | 2 13 1 1 | 42 94 | (+) 44174 | 0.006522 |
| 6 2 3 2 | 2 13 1 1 | 42 94 | (-) 44174 | -0.008999 |
| 6 2 3 2 | 3 13 1 1 | 43 94 | (+) 44175 | -0.007917 |
| 6 2 3 2 | 3 13 1 1 | 43 94 | (-) 44175 | 0.009470 |
| 6 2 3 2 | 4 13 1 1 | 44 94 | (-) 44176 | -0.006631 |
| 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | 0.015035 |
| 6 2 3 2 | 13 14 1 1 | 53 95 | (-) 44257 | -0.006517 |
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | 0.012378 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | 0.008236 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | -0.011930 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | -0.008742 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | 0.007848 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | (-) 44200 | -0.006815 |
| 4 2 5 2 | 1 14 1 1 | 57 95 | (-) 44261 | -0.007343 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.198736
Printed all double excitations greater than 0.004490
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.0996 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8378 %
Double Excitation Contribution (+/-): 0.1588 % / 1.0033 %
||T1||/||T2|| : 9.2221
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 2 | 65 | | 0.958660 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 17 12 1 1 | 17 36 | (-) 5967 | -0.023536 |
| 1 2 5 3 | 1 3 1 1 | 117 42 | (-) 7087 | -0.023536 |
| 8 5 1 5 | 7 11 2 2 | 15 150 | (-) 48179 | -0.027556 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9596
Printed all single excitations greater than 0.198834
Printed all double excitations greater than 0.021561
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 167
Number of t2 amplitudes : 59442
Total number of amplitudes in ccsd : 59609
Iter. 1: Coupled cluster RSTAR energy : -107.3934160469833046
Iter. 1: Coupled cluster CC3 energy : -107.4033421140088507
Iter. 2: Coupled cluster CC3 energy : -107.4034521964145341
Iter. 3: Coupled cluster CC3 energy : -107.4035986689136593
Iter. 4: Coupled cluster CC3 energy : -107.4036094628624909
Iter. 5: Coupled cluster CC3 energy : -107.4036045138141873
Iter. 6: Coupled cluster CC3 energy : -107.4036050867613881
Iter. 7: Coupled cluster CC3 energy : -107.4036051701354211
Iter. 8: Coupled cluster CC3 energy : -107.4036051537330678
Iter. 9: Coupled cluster CC3 energy : -107.4036051552303661
CC3 energy converged to within 0.10D-07 is -107.403605155230
Final 2-norm of the CC vector function: 1.06265472D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9604753446
Total RSTAR energy: -107.3934160470
Total CC3 energy: -107.4036051552
+--------------------------------------------+
! 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: 59609
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= 0.730928
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6085481521 16.5594375759
2 0.6348598012 17.2754139703
3 0.7277352188 19.8026826422
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.795057003173554
@@ 1 2 -106.768745354017284
@@ 1 3 -106.675869936417442
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5594 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3122 %
Double Excitation Contribution : 4.6878 %
||T1||/||T2|| : 4.5091
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 | | 0.953468 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 140 55 | 9785 | 0.082622 |
| 5 5 5 5 | 1 1 2 2 | 140 140 | 9870 | 0.071321 |
| 6 5 2 1 | 2 1 1 3 | 86 57 | 32881 | -0.052643 |
| 7 5 3 1 | 2 1 1 3 | 102 57 | 34377 | -0.052643 |
| 1 5 5 1 | 1 1 2 3 | 144 57 | 39522 | 0.048757 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.195256
Printed all double excitations greater than 0.043303
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2754 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5233 %
Double Excitation Contribution : 5.4767 %
||T1||/||T2|| : 4.1544
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 | | 0.951770 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | 0.082177 |
| 5 1 5 1 | 1 1 2 3 | 140 55 | 9785 | 0.070147 |
| 1 6 5 2 | 1 2 2 1 | 144 86 | 39551 | -0.056129 |
| 1 7 5 3 | 1 2 2 1 | 144 102 | 39567 | -0.056129 |
| 1 1 5 5 | 1 1 2 2 | 144 144 | 39609 | 0.050231 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.194446
Printed all double excitations greater than 0.046805
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.8027 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0801 %
Double Excitation Contribution : 5.9199 %
||T1||/||T2|| : 3.9865
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 | | 0.931718 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.100443 |
| 1 1 1 1 | 5 2 3 3 | 59 56 | 1767 | 0.051423 |
| 5 1 5 1 | 1 2 2 3 | 140 56 | 9786 | 0.066090 |
| 1 6 5 2 | 2 2 2 1 | 145 86 | 39695 | -0.056405 |
| 1 7 5 3 | 2 2 2 1 | 145 102 | 39711 | -0.056405 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9442
Printed all single excitations greater than 0.193990
Printed all double excitations greater than 0.048662
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= 0.727735
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.608544 16.559331
2 0.634855 17.275288
3 0.727733 19.802620
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -106.675872235134520
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5593 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3122 %
Double Excitation Contribution : 4.6878 %
||T1||/||T2|| : 4.5091
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 | | 0.953468 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 140 55 | 9785 | 0.082621 |
| 5 5 5 5 | 1 1 2 2 | 140 140 | 9870 | 0.071321 |
| 6 5 2 1 | 2 1 1 3 | 86 57 | 32881 | -0.052643 |
| 7 5 3 1 | 2 1 1 3 | 102 57 | 34377 | -0.052643 |
| 1 5 5 1 | 1 1 2 3 | 144 57 | 39522 | 0.048757 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.195256
Printed all double excitations greater than 0.043303
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2753 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5233 %
Double Excitation Contribution : 5.4767 %
||T1||/||T2|| : 4.1544
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 | | 0.951771 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | 0.082177 |
| 5 1 5 1 | 1 1 2 3 | 140 55 | 9785 | 0.070145 |
| 1 6 5 2 | 1 2 2 1 | 144 86 | 39551 | -0.056129 |
| 1 7 5 3 | 1 2 2 1 | 144 102 | 39567 | -0.056129 |
| 1 1 5 5 | 1 1 2 2 | 144 144 | 39609 | 0.050231 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.194446
Printed all double excitations greater than 0.046805
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.8026 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0801 %
Double Excitation Contribution : 5.9199 %
||T1||/||T2|| : 3.9865
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 | | 0.931719 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.100443 |
| 1 1 1 1 | 5 2 3 3 | 59 56 | 1767 | 0.051423 |
| 5 1 5 1 | 1 2 2 3 | 140 56 | 9786 | 0.066090 |
| 1 6 5 2 | 2 2 2 1 | 145 86 | 39695 | -0.056405 |
| 1 7 5 3 | 2 2 2 1 | 145 102 | 39711 | -0.056405 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9442
Printed all single excitations greater than 0.193990
Printed all double excitations greater than 0.048662
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= 0.634855
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.608522 16.558736
2 0.634879 17.275937
Converged root to diff. -0.000024 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -106.768726151027877
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5587 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3426 %
Double Excitation Contribution : 4.6574 %
||T1||/||T2|| : 4.5245
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 | | 0.953654 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 140 55 | 9785 | 0.082187 |
| 5 5 5 5 | 1 1 2 2 | 140 140 | 9870 | 0.070928 |
| 6 5 2 1 | 2 1 1 3 | 86 57 | 32881 | -0.052487 |
| 7 5 3 1 | 2 1 1 3 | 102 57 | 34377 | -0.052487 |
| 1 5 5 1 | 1 1 2 3 | 144 57 | 39522 | 0.048637 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.195287
Printed all double excitations greater than 0.043162
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2759 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5630 %
Double Excitation Contribution : 5.4370 %
||T1||/||T2|| : 4.1704
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 | | 0.952032 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | 0.081601 |
| 5 1 5 1 | 1 1 2 3 | 140 55 | 9785 | 0.069586 |
| 1 6 5 2 | 1 2 2 1 | 144 86 | 39551 | -0.056000 |
| 1 7 5 3 | 1 2 2 1 | 144 102 | 39567 | -0.056000 |
| 1 1 5 5 | 1 1 2 2 | 144 144 | 39609 | 0.050053 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.194487
Printed all double excitations greater than 0.046635
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.608522
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.608518 16.558611
Converged root to diff. 0.000005 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -106.795087387818555
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5586 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3501 %
Double Excitation Contribution : 4.6499 %
||T1||/||T2|| : 4.5283
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 | | 0.953692 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 140 55 | 9785 | 0.082079 |
| 5 5 5 5 | 1 1 2 2 | 140 140 | 9870 | 0.070837 |
| 6 5 2 1 | 2 1 1 3 | 86 57 | 32881 | -0.052448 |
| 7 5 3 1 | 2 1 1 3 | 102 57 | 34377 | -0.052448 |
| 1 5 5 1 | 1 1 2 3 | 144 57 | 39522 | 0.048593 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.195295
Printed all double excitations greater than 0.043127
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 119051
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.717522
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5458429622 14.8531425617
2 0.6174444127 16.8015171427
3 0.7149858307 19.4557541430
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.857762193067131
@@ 1 2 -106.786160742515960
@@ 1 3 -106.688619324561657
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.8531 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1118 %
Double Excitation Contribution (+/-): 0.2773 % / 0.6109 %
||T1||/||T2|| : 10.5635
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 | | 0.631833 |
| 5 5 | 1 2 | 140 | | 0.739613 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 140 55 | (+) 9785 | 0.026556 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.199110
Printed all double excitations greater than 0.018849
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8015 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1253 %
Double Excitation Contribution (+/-): 0.4455 % / 1.4292 %
||T1||/||T2|| : 7.2347
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 | | 0.731017 |
| 1 1 | 2 3 | 56 | | -0.269566 |
| 5 5 | 1 2 | 140 | | -0.601954 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 140 55 | (-) 9785 | 0.049840 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.198116
Printed all double excitations greater than 0.027384
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.4558 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2010 %
Double Excitation Contribution (+/-): 0.4025 % / 1.3965 %
||T1||/||T2|| : 7.3883
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 | | 0.935755 |
| 5 5 | 1 2 | 140 | | -0.234909 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.037375 |
| 5 1 5 1 | 1 2 2 3 | 140 56 | (-) 9786 | 0.039826 |
| 1 6 5 2 | 2 2 2 1 | 145 86 | (-) 39695 | 0.028340 |
| 1 7 5 3 | 2 2 2 1 | 145 102 | (-) 39711 | 0.028340 |
| 1 1 5 5 | 2 1 2 2 | 145 144 | (-) 39753 | -0.027015 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.198193
Printed all double excitations greater than 0.026825
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.714986
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.545839 14.853041
2 0.617438 16.801335
3 0.714979 19.455581
Converged root to diff. 0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -106.688625701494715
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.8530 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1118 %
Double Excitation Contribution (+/-): 0.2773 % / 0.6109 %
||T1||/||T2|| : 10.5635
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 | | 0.631833 |
| 5 5 | 1 2 | 140 | | 0.739613 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 140 55 | (+) 9785 | 0.026556 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.199110
Printed all double excitations greater than 0.018849
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8013 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1253 %
Double Excitation Contribution (+/-): 0.4455 % / 1.4292 %
||T1||/||T2|| : 7.2347
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 | | 0.731019 |
| 1 1 | 2 3 | 56 | | -0.269564 |
| 5 5 | 1 2 | 140 | | -0.601952 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 140 55 | (-) 9785 | 0.049840 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.198116
Printed all double excitations greater than 0.027384
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.4556 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2010 %
Double Excitation Contribution (+/-): 0.4025 % / 1.3965 %
||T1||/||T2|| : 7.3883
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 | | 0.935756 |
| 5 5 | 1 2 | 140 | | -0.234904 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.037375 |
| 5 1 5 1 | 1 2 2 3 | 140 56 | (-) 9786 | 0.039826 |
| 1 6 5 2 | 2 2 2 1 | 145 86 | (-) 39695 | 0.028340 |
| 1 7 5 3 | 2 2 2 1 | 145 102 | (-) 39711 | 0.028340 |
| 1 1 5 5 | 2 1 2 2 | 145 144 | (-) 39753 | -0.027015 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.198193
Printed all double excitations greater than 0.026825
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.617438
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.545796 14.851856
2 0.617457 16.801867
Converged root to diff. -0.000020 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -106.786147889891780
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.8519 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1168 %
Double Excitation Contribution (+/-): 0.2749 % / 0.6083 %
||T1||/||T2|| : 10.5934
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 | | 0.631756 |
| 5 5 | 1 2 | 140 | | 0.739720 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 140 55 | (+) 9785 | 0.026359 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.199115
Printed all double excitations greater than 0.018796
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8019 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1400 %
Double Excitation Contribution (+/-): 0.4421 % / 1.4179 %
||T1||/||T2|| : 7.2639
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 | | 0.731289 |
| 1 1 | 2 3 | 56 | | -0.269580 |
| 5 5 | 1 2 | 140 | | -0.601740 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 140 55 | (-) 9785 | 0.049471 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.198131
Printed all double excitations greater than 0.027276
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.545796
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.545767 14.851072
Converged root to diff. 0.000029 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -106.857838277818303
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.8511 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1202 %
Double Excitation Contribution (+/-): 0.2732 % / 0.6066 %
||T1||/||T2|| : 10.6143
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 | | 0.631761 |
| 5 5 | 1 2 | 140 | | 0.739741 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 140 55 | (+) 9785 | 0.026214 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.199118
Printed all double excitations greater than 0.018759
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54244
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.908847
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6084607567 16.5570594274
2 0.6222969373 16.9335610541
3 0.9046448734 24.6166392240
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.795144398526048
@@ 2 2 -106.781308217909853
@@ 2 3 -106.498960281816068
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5571 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5683 %
Double Excitation Contribution : 5.4317 %
||T1||/||T2|| : 4.1726
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.607743 |
| 6 5 | 1 2 | 97 | | 0.748245 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 19 2 2 | 25 46 | 5065 | 0.065078 |
| 6 1 5 1 | 14 19 2 2 | 110 46 | 5150 | 0.047912 |
| 2 5 1 5 | 14 6 3 2 | 44 145 | 16172 | 0.048887 |
| 1 5 2 5 | 26 5 1 2 | 71 144 | 16087 | 0.072700 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.194492
Printed all double excitations greater than 0.046612
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9336 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7232 %
Double Excitation Contribution : 5.2768 %
||T1||/||T2|| : 4.2368
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.746665 |
| 6 5 | 1 2 | 97 | | -0.595845 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 19 2 2 | 25 46 | 5065 | 0.083952 |
| 6 1 5 1 | 14 19 2 2 | 110 46 | 5150 | 0.047401 |
| 6 1 1 5 | 12 6 3 2 | 44 149 | 43460 | -0.048358 |
| 5 1 2 5 | 12 6 1 2 | 60 149 | 43476 | -0.047991 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.194652
Printed all double excitations greater than 0.045943
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.6166 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6520 %
Double Excitation Contribution : 5.3480 %
||T1||/||T2|| : 4.2070
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 | | 0.944793 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 9 15 3 3 | 39 69 | 7655 | 0.063457 |
| 1 1 2 1 | 21 14 1 3 | 66 68 | 7570 | 0.077537 |
| 6 1 5 1 | 13 14 1 3 | 93 68 | 7597 | -0.058451 |
| 6 1 5 1 | 12 14 2 3 | 108 68 | 7612 | -0.047063 |
| 1 5 2 5 | 26 5 1 2 | 71 144 | 16087 | 0.048526 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9543
Printed all single excitations greater than 0.194579
Printed all double excitations greater than 0.046252
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.904645
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.608458 16.556971
2 0.622295 16.933500
3 0.904643 24.616577
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -106.498962581225129
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5570 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5683 %
Double Excitation Contribution : 5.4317 %
||T1||/||T2|| : 4.1726
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.607745 |
| 6 5 | 1 2 | 97 | | 0.748244 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 19 2 2 | 25 46 | 5065 | 0.065078 |
| 6 1 5 1 | 14 19 2 2 | 110 46 | 5150 | 0.047912 |
| 2 5 1 5 | 14 6 3 2 | 44 145 | 16172 | 0.048887 |
| 1 5 2 5 | 26 5 1 2 | 71 144 | 16087 | 0.072700 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.194492
Printed all double excitations greater than 0.046612
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9335 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7233 %
Double Excitation Contribution : 5.2767 %
||T1||/||T2|| : 4.2369
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.746619 |
| 6 5 | 1 2 | 97 | | -0.595902 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 19 2 2 | 25 46 | 5065 | 0.083947 |
| 6 1 5 1 | 14 19 2 2 | 110 46 | 5150 | 0.047397 |
| 6 1 1 5 | 12 6 3 2 | 44 149 | 43460 | -0.048356 |
| 5 1 2 5 | 12 6 1 2 | 60 149 | 43476 | -0.047989 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.194652
Printed all double excitations greater than 0.045942
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.6166 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6520 %
Double Excitation Contribution : 5.3480 %
||T1||/||T2|| : 4.2070
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 | | 0.944793 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 9 15 3 3 | 39 69 | 7655 | 0.063457 |
| 1 1 2 1 | 21 14 1 3 | 66 68 | 7570 | 0.077537 |
| 6 1 5 1 | 13 14 1 3 | 93 68 | 7597 | -0.058451 |
| 6 1 5 1 | 12 14 2 3 | 108 68 | 7612 | -0.047063 |
| 1 5 2 5 | 26 5 1 2 | 71 144 | 16087 | 0.048526 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9543
Printed all single excitations greater than 0.194579
Printed all double excitations greater than 0.046252
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.622295
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.608401 16.555439
2 0.622369 16.935517
Converged root to diff. -0.000074 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -106.781236333840710
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5554 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6739 %
Double Excitation Contribution : 5.3261 %
||T1||/||T2|| : 4.2161
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.605303 |
| 6 5 | 1 2 | 97 | | 0.750863 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 19 2 2 | 25 46 | 5065 | 0.063498 |
| 6 1 5 1 | 14 19 2 2 | 110 46 | 5150 | 0.046837 |
| 2 5 1 5 | 14 6 3 2 | 44 145 | 16172 | 0.048277 |
| 1 5 2 5 | 26 5 1 2 | 71 144 | 16087 | 0.071494 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.194601
Printed all double excitations greater than 0.046157
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9355 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8372 %
Double Excitation Contribution : 5.1628 %
||T1||/||T2|| : 4.2860
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.746494 |
| 6 5 | 1 2 | 97 | | -0.597039 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 19 2 2 | 25 46 | 5065 | 0.082091 |
| 6 1 5 1 | 14 19 2 2 | 110 46 | 5150 | 0.046253 |
| 6 1 1 5 | 12 6 3 2 | 44 149 | 43460 | -0.047957 |
| 5 1 2 5 | 12 6 1 2 | 60 149 | 43476 | -0.047572 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.194769
Printed all double excitations greater than 0.045443
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.608401
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.608400 16.555407
Converged root to diff. 0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -106.795205126401527
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5554 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6779 %
Double Excitation Contribution : 5.3221 %
||T1||/||T2|| : 4.2178
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.605324 |
| 6 5 | 1 2 | 97 | | 0.750874 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 19 2 2 | 25 46 | 5065 | 0.063451 |
| 6 1 5 1 | 14 19 2 2 | 110 46 | 5150 | 0.046805 |
| 2 5 1 5 | 14 6 3 2 | 44 145 | 16172 | 0.048250 |
| 1 5 2 5 | 26 5 1 2 | 71 144 | 16087 | 0.071447 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.194605
Printed all double excitations greater than 0.046139
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108376
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.879845
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5429941799 14.7756232531
2 0.6110285829 16.6269335331
3 0.8780631977 23.8933150338
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.860610975326722
@@ 2 2 -106.792576572310878
@@ 2 3 -106.525541957508111
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7756 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9682 %
Double Excitation Contribution (+/-): 0.1881 % / 0.8437 %
||T1||/||T2|| : 9.7939
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.262297 |
| 6 5 | 1 2 | 97 | | 0.897829 |
| 6 5 | 2 2 | 98 | | -0.325456 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 26 5 1 2 | 71 144 | (-) 16087 | -0.025550 |
| 5 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | 0.021028 |
| 5 5 2 1 | 22 21 1 2 | 70 49 | (-) 32086 | 0.024156 |
| 2 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | -0.021894 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.198966
Printed all double excitations greater than 0.020315
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6269 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2565 %
Double Excitation Contribution (+/-): 0.3966 % / 1.3469 %
||T1||/||T2|| : 7.5070
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.945513 |
| 6 5 | 1 2 | 97 | | -0.228733 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | -0.036265 |
| 6 1 5 1 | 14 19 2 2 | 110 46 | (-) 5150 | -0.034124 |
| 6 1 1 5 | 12 6 3 2 | 44 149 | (-) 43460 | 0.028273 |
| 5 1 2 5 | 12 6 1 2 | 60 149 | (-) 43476 | 0.028421 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.198249
Printed all double excitations greater than 0.026408
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.8933 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3951 %
Double Excitation Contribution (+/-): 0.3470 % / 1.2579 %
||T1||/||T2|| : 7.8300
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 | | -0.449127 |
| 6 5 | 1 2 | 97 | | 0.311375 |
| 6 5 | 2 2 | 98 | | 0.806661 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 26 5 1 2 | 71 144 | (-) 16087 | -0.052227 |
| 5 5 2 1 | 6 23 1 2 | 54 51 | (-) 32298 | -0.025602 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.198389
Printed all double excitations greater than 0.025337
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.878063
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.542992 14.775556
2 0.611024 16.626807
3 0.878060 23.893239
Converged root to diff. 0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -106.525544768490164
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7756 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9682 %
Double Excitation Contribution (+/-): 0.1881 % / 0.8437 %
||T1||/||T2|| : 9.7938
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.262303 |
| 6 5 | 1 2 | 97 | | 0.897829 |
| 6 5 | 2 2 | 98 | | -0.325452 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 26 5 1 2 | 71 144 | (-) 16087 | -0.025550 |
| 5 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | 0.021028 |
| 5 5 2 1 | 22 21 1 2 | 70 49 | (-) 32086 | 0.024156 |
| 2 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | -0.021894 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.198966
Printed all double excitations greater than 0.020315
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6268 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2565 %
Double Excitation Contribution (+/-): 0.3966 % / 1.3469 %
||T1||/||T2|| : 7.5070
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.945510 |
| 6 5 | 1 2 | 97 | | -0.228743 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | -0.036265 |
| 6 1 5 1 | 14 19 2 2 | 110 46 | (-) 5150 | -0.034124 |
| 6 1 1 5 | 12 6 3 2 | 44 149 | (-) 43460 | 0.028273 |
| 5 1 2 5 | 12 6 1 2 | 60 149 | (-) 43476 | 0.028421 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.198249
Printed all double excitations greater than 0.026408
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.8932 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3951 %
Double Excitation Contribution (+/-): 0.3470 % / 1.2579 %
||T1||/||T2|| : 7.8300
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 | | -0.449127 |
| 6 5 | 1 2 | 97 | | 0.311367 |
| 6 5 | 2 2 | 98 | | 0.806664 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 26 5 1 2 | 71 144 | (-) 16087 | -0.052227 |
| 5 5 2 1 | 6 23 1 2 | 54 51 | (-) 32298 | -0.025602 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.198389
Printed all double excitations greater than 0.025337
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.611024
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.542932 14.773937
2 0.611048 16.627464
Converged root to diff. -0.000024 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -106.792557082774110
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7739 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9825 %
Double Excitation Contribution (+/-): 0.1853 % / 0.8322 %
||T1||/||T2|| : 9.8633
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.262931 |
| 6 5 | 1 2 | 97 | | 0.897859 |
| 6 5 | 2 2 | 98 | | -0.325083 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 26 5 1 2 | 71 144 | (-) 16087 | -0.025130 |
| 5 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | 0.020896 |
| 5 5 2 1 | 22 21 1 2 | 70 49 | (-) 32086 | 0.023997 |
| 2 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | -0.021632 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.198980
Printed all double excitations greater than 0.020174
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6275 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2929 %
Double Excitation Contribution (+/-): 0.3881 % / 1.3190 %
||T1||/||T2|| : 7.5880
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.945416 |
| 6 5 | 1 2 | 97 | | -0.229796 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | -0.035526 |
| 6 1 5 1 | 14 19 2 2 | 110 46 | (-) 5150 | -0.033459 |
| 6 1 1 5 | 12 6 3 2 | 44 149 | (-) 43460 | 0.028069 |
| 5 1 2 5 | 12 6 1 2 | 60 149 | (-) 43476 | 0.028206 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.198286
Printed all double excitations greater than 0.026131
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.542932
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.542920 14.773608
Converged root to diff. 0.000012 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -106.860685020656163
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7736 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9855 %
Double Excitation Contribution (+/-): 0.1847 % / 0.8299 %
||T1||/||T2|| : 9.8776
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.262949 |
| 6 5 | 1 2 | 97 | | 0.897897 |
| 6 5 | 2 2 | 98 | | -0.325014 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 26 5 1 2 | 71 144 | (-) 16087 | -0.025054 |
| 5 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | 0.020868 |
| 5 5 2 1 | 22 21 1 2 | 70 49 | (-) 32086 | 0.023966 |
| 2 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | -0.021581 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.198983
Printed all double excitations greater than 0.020145
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54244
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.908847
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6084607567 16.5570594274
2 0.6222969373 16.9335610541
3 0.9046448734 24.6166392240
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.795144398526034
@@ 3 2 -106.781308217909796
@@ 3 3 -106.498960281816082
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5571 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5683 %
Double Excitation Contribution : 5.4317 %
||T1||/||T2|| : 4.1726
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.607743 |
| 7 5 | 1 2 | 97 | | 0.748245 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 19 2 2 | 25 46 | 5065 | 0.065078 |
| 7 1 5 1 | 14 19 2 2 | 110 46 | 5150 | 0.047912 |
| 3 5 1 5 | 14 6 3 2 | 44 145 | 16172 | 0.048887 |
| 1 5 3 5 | 18 5 1 2 | 71 144 | 16087 | 0.072700 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.194492
Printed all double excitations greater than 0.046612
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9336 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7232 %
Double Excitation Contribution : 5.2768 %
||T1||/||T2|| : 4.2368
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.746665 |
| 7 5 | 1 2 | 97 | | -0.595845 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 19 2 2 | 25 46 | 5065 | 0.083952 |
| 7 1 5 1 | 14 19 2 2 | 110 46 | 5150 | 0.047401 |
| 7 1 1 5 | 12 6 3 2 | 44 149 | 43460 | -0.047991 |
| 5 1 3 5 | 4 6 1 2 | 60 149 | 43476 | -0.048358 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.194652
Printed all double excitations greater than 0.045943
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.6166 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6520 %
Double Excitation Contribution : 5.3480 %
||T1||/||T2|| : 4.2070
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 | | 0.944793 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 27 3 3 | 31 81 | 8991 | 0.063457 |
| 1 1 3 1 | 5 26 1 3 | 58 80 | 8906 | 0.077537 |
| 7 1 5 1 | 5 26 1 3 | 85 80 | 8933 | -0.047063 |
| 7 1 5 1 | 4 26 2 3 | 100 80 | 8948 | -0.058451 |
| 1 5 3 5 | 18 5 1 2 | 71 144 | 16087 | 0.048526 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9543
Printed all single excitations greater than 0.194579
Printed all double excitations greater than 0.046252
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.904645
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.608458 16.556971
2 0.622295 16.933500
3 0.904643 24.616577
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -106.498962581225157
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5570 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5683 %
Double Excitation Contribution : 5.4317 %
||T1||/||T2|| : 4.1726
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.607745 |
| 7 5 | 1 2 | 97 | | 0.748244 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 19 2 2 | 25 46 | 5065 | 0.065078 |
| 7 1 5 1 | 14 19 2 2 | 110 46 | 5150 | 0.047912 |
| 3 5 1 5 | 14 6 3 2 | 44 145 | 16172 | 0.048887 |
| 1 5 3 5 | 18 5 1 2 | 71 144 | 16087 | 0.072700 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.194492
Printed all double excitations greater than 0.046612
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9335 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7233 %
Double Excitation Contribution : 5.2767 %
||T1||/||T2|| : 4.2369
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.746619 |
| 7 5 | 1 2 | 97 | | -0.595902 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 19 2 2 | 25 46 | 5065 | 0.083947 |
| 7 1 5 1 | 14 19 2 2 | 110 46 | 5150 | 0.047397 |
| 7 1 1 5 | 12 6 3 2 | 44 149 | 43460 | -0.047989 |
| 5 1 3 5 | 4 6 1 2 | 60 149 | 43476 | -0.048356 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.194652
Printed all double excitations greater than 0.045942
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.6166 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6520 %
Double Excitation Contribution : 5.3480 %
||T1||/||T2|| : 4.2070
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 | | 0.944793 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 27 3 3 | 31 81 | 8991 | 0.063457 |
| 1 1 3 1 | 5 26 1 3 | 58 80 | 8906 | 0.077537 |
| 7 1 5 1 | 5 26 1 3 | 85 80 | 8933 | -0.047063 |
| 7 1 5 1 | 4 26 2 3 | 100 80 | 8948 | -0.058451 |
| 1 5 3 5 | 18 5 1 2 | 71 144 | 16087 | 0.048526 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9543
Printed all single excitations greater than 0.194579
Printed all double excitations greater than 0.046252
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.622295
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.608401 16.555439
2 0.622369 16.935517
Converged root to diff. -0.000074 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -106.781236333840653
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5554 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6739 %
Double Excitation Contribution : 5.3261 %
||T1||/||T2|| : 4.2161
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.605303 |
| 7 5 | 1 2 | 97 | | 0.750863 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 19 2 2 | 25 46 | 5065 | 0.063498 |
| 7 1 5 1 | 14 19 2 2 | 110 46 | 5150 | 0.046837 |
| 3 5 1 5 | 14 6 3 2 | 44 145 | 16172 | 0.048277 |
| 1 5 3 5 | 18 5 1 2 | 71 144 | 16087 | 0.071494 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.194601
Printed all double excitations greater than 0.046157
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9355 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8372 %
Double Excitation Contribution : 5.1628 %
||T1||/||T2|| : 4.2860
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.746494 |
| 7 5 | 1 2 | 97 | | -0.597039 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 19 2 2 | 25 46 | 5065 | 0.082091 |
| 7 1 5 1 | 14 19 2 2 | 110 46 | 5150 | 0.046253 |
| 7 1 1 5 | 12 6 3 2 | 44 149 | 43460 | -0.047572 |
| 5 1 3 5 | 4 6 1 2 | 60 149 | 43476 | -0.047957 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.194769
Printed all double excitations greater than 0.045443
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.608401
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.608400 16.555407
Converged root to diff. 0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -106.795205126401513
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5554 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6779 %
Double Excitation Contribution : 5.3221 %
||T1||/||T2|| : 4.2178
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.605324 |
| 7 5 | 1 2 | 97 | | 0.750874 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 19 2 2 | 25 46 | 5065 | 0.063451 |
| 7 1 5 1 | 14 19 2 2 | 110 46 | 5150 | 0.046805 |
| 3 5 1 5 | 14 6 3 2 | 44 145 | 16172 | 0.048250 |
| 1 5 3 5 | 18 5 1 2 | 71 144 | 16087 | 0.071447 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.194605
Printed all double excitations greater than 0.046139
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108376
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.879845
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5429941799 14.7756232531
2 0.6110285829 16.6269335331
3 0.8780631977 23.8933150338
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.860610975326736
@@ 3 2 -106.792576572310779
@@ 3 3 -106.525541957508196
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7756 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9682 %
Double Excitation Contribution (+/-): 0.1881 % / 0.8437 %
||T1||/||T2|| : 9.7939
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.262297 |
| 7 5 | 1 2 | 97 | | 0.897829 |
| 7 5 | 2 2 | 98 | | -0.325456 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 18 5 1 2 | 71 144 | (-) 16087 | -0.025550 |
| 8 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | 0.024156 |
| 5 5 3 1 | 14 21 1 2 | 70 49 | (-) 32086 | 0.021028 |
| 3 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | -0.021894 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.198966
Printed all double excitations greater than 0.020315
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6269 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2565 %
Double Excitation Contribution (+/-): 0.3966 % / 1.3469 %
||T1||/||T2|| : 7.5070
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.945513 |
| 7 5 | 1 2 | 97 | | -0.228733 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | -0.036265 |
| 7 1 5 1 | 14 19 2 2 | 110 46 | (-) 5150 | -0.034124 |
| 7 1 1 5 | 12 6 3 2 | 44 149 | (-) 43460 | 0.028421 |
| 5 1 3 5 | 4 6 1 2 | 60 149 | (-) 43476 | 0.028273 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.198249
Printed all double excitations greater than 0.026408
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.8933 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3951 %
Double Excitation Contribution (+/-): 0.3470 % / 1.2579 %
||T1||/||T2|| : 7.8300
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 | | -0.449127 |
| 7 5 | 1 2 | 97 | | 0.311375 |
| 7 5 | 2 2 | 98 | | 0.806661 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 18 5 1 2 | 71 144 | (-) 16087 | -0.052227 |
| 8 5 2 1 | 6 23 1 2 | 54 51 | (-) 32298 | -0.025602 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.198389
Printed all double excitations greater than 0.025337
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.878063
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.542992 14.775556
2 0.611024 16.626807
3 0.878060 23.893239
Converged root to diff. 0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -106.525544768490249
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7756 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9682 %
Double Excitation Contribution (+/-): 0.1881 % / 0.8437 %
||T1||/||T2|| : 9.7938
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.262303 |
| 7 5 | 1 2 | 97 | | 0.897829 |
| 7 5 | 2 2 | 98 | | -0.325452 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 18 5 1 2 | 71 144 | (-) 16087 | -0.025550 |
| 8 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | 0.024156 |
| 5 5 3 1 | 14 21 1 2 | 70 49 | (-) 32086 | 0.021028 |
| 3 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | -0.021894 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.198966
Printed all double excitations greater than 0.020315
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6268 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2565 %
Double Excitation Contribution (+/-): 0.3966 % / 1.3469 %
||T1||/||T2|| : 7.5070
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.945510 |
| 7 5 | 1 2 | 97 | | -0.228743 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | -0.036265 |
| 7 1 5 1 | 14 19 2 2 | 110 46 | (-) 5150 | -0.034124 |
| 7 1 1 5 | 12 6 3 2 | 44 149 | (-) 43460 | 0.028421 |
| 5 1 3 5 | 4 6 1 2 | 60 149 | (-) 43476 | 0.028273 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.198249
Printed all double excitations greater than 0.026408
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.8932 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3951 %
Double Excitation Contribution (+/-): 0.3470 % / 1.2579 %
||T1||/||T2|| : 7.8300
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 | | -0.449127 |
| 7 5 | 1 2 | 97 | | 0.311367 |
| 7 5 | 2 2 | 98 | | 0.806664 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 18 5 1 2 | 71 144 | (-) 16087 | -0.052227 |
| 8 5 2 1 | 6 23 1 2 | 54 51 | (-) 32298 | -0.025602 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.198389
Printed all double excitations greater than 0.025337
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.611024
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.542932 14.773937
2 0.611048 16.627464
Converged root to diff. -0.000024 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -106.792557082774010
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7739 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9825 %
Double Excitation Contribution (+/-): 0.1853 % / 0.8322 %
||T1||/||T2|| : 9.8633
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.262931 |
| 7 5 | 1 2 | 97 | | 0.897859 |
| 7 5 | 2 2 | 98 | | -0.325083 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 18 5 1 2 | 71 144 | (-) 16087 | -0.025130 |
| 8 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | 0.023997 |
| 5 5 3 1 | 14 21 1 2 | 70 49 | (-) 32086 | 0.020896 |
| 3 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | -0.021632 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.198980
Printed all double excitations greater than 0.020174
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6275 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2929 %
Double Excitation Contribution (+/-): 0.3881 % / 1.3190 %
||T1||/||T2|| : 7.5880
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.945416 |
| 7 5 | 1 2 | 97 | | -0.229796 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | -0.035526 |
| 7 1 5 1 | 14 19 2 2 | 110 46 | (-) 5150 | -0.033459 |
| 7 1 1 5 | 12 6 3 2 | 44 149 | (-) 43460 | 0.028206 |
| 5 1 3 5 | 4 6 1 2 | 60 149 | (-) 43476 | 0.028069 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.198286
Printed all double excitations greater than 0.026131
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.542932
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.542920 14.773608
Converged root to diff. 0.000012 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -106.860685020656177
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7736 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9855 %
Double Excitation Contribution (+/-): 0.1847 % / 0.8299 %
||T1||/||T2|| : 9.8776
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.262949 |
| 7 5 | 1 2 | 97 | | 0.897897 |
| 7 5 | 2 2 | 98 | | -0.325014 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 18 5 1 2 | 71 144 | (-) 16087 | -0.025054 |
| 8 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | 0.023966 |
| 5 5 3 1 | 14 21 1 2 | 70 49 | (-) 32086 | 0.020868 |
| 3 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | -0.021581 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.198983
Printed all double excitations greater than 0.020145
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 49540
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.002637
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9092735464 24.7425918241
2 0.9133156755 24.8525837515
3 0.9993265026 27.1930574147
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.494331608793118
@@ 4 2 -106.490289479712160
@@ 4 3 -106.404278652584566
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.7426 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8385 %
Double Excitation Contribution : 5.1615 %
||T1||/||T2|| : 4.2865
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 | | 0.682778 |
| 3 2 | 1 1 | 25 | | 0.682778 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | 0.056491 |
| 4 1 1 1 | 2 6 3 3 | 18 60 | 16692 | 0.048146 |
| 4 2 1 2 | 3 15 1 1 | 3 96 | 19197 | 0.048146 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | 0.056491 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.194770
Printed all double excitations greater than 0.045438
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.8526 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7175 %
Double Excitation Contribution : 5.2825 %
||T1||/||T2|| : 4.2344
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 | | 0.683859 |
| 3 2 | 1 1 | 25 | | -0.683859 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | -0.055946 |
| 4 1 1 1 | 2 6 3 3 | 18 60 | 16692 | -0.048144 |
| 4 2 1 2 | 3 15 1 1 | 3 96 | 19197 | 0.048144 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | 0.055946 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.194646
Printed all double excitations greater than 0.045967
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.1931 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3212 %
Double Excitation Contribution : 6.6788 %
||T1||/||T2|| : 3.7380
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 17 | | 0.960228 |
+-----------------------------------------------------------------------------+
| 8 1 5 1 | 5 12 2 2 | 67 39 | 15271 | 0.077623 |
| 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | 0.066575 |
| 8 1 1 5 | 6 10 3 2 | 22 153 | 48196 | -0.054930 |
| 7 1 2 5 | 14 10 1 2 | 38 153 | 48212 | -0.054930 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.193206
Printed all double excitations greater than 0.051687
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.999327
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.909274 24.742613
2 0.913316 24.852603
3 0.999326 27.193054
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -106.404278794271846
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.7426 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8399 %
Double Excitation Contribution : 5.1601 %
||T1||/||T2|| : 4.2871
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 | | 0.682783 |
| 3 2 | 1 1 | 25 | | 0.682783 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | 0.056479 |
| 4 1 1 1 | 2 6 3 3 | 18 60 | 16692 | 0.048139 |
| 4 2 1 2 | 3 15 1 1 | 3 96 | 19197 | 0.048139 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | 0.056479 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.194772
Printed all double excitations greater than 0.045432
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.8526 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7189 %
Double Excitation Contribution : 5.2811 %
||T1||/||T2|| : 4.2350
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 | | 0.683865 |
| 3 2 | 1 1 | 25 | | -0.683865 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | -0.055935 |
| 4 1 1 1 | 2 6 3 3 | 18 60 | 16692 | -0.048137 |
| 4 2 1 2 | 3 15 1 1 | 3 96 | 19197 | 0.048137 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | 0.055935 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.194647
Printed all double excitations greater than 0.045961
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.1931 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3212 %
Double Excitation Contribution : 6.6788 %
||T1||/||T2|| : 3.7380
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 17 | | 0.960227 |
+-----------------------------------------------------------------------------+
| 8 1 5 1 | 5 12 2 2 | 67 39 | 15271 | 0.077623 |
| 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | 0.066575 |
| 8 1 1 5 | 6 10 3 2 | 22 153 | 48196 | -0.054930 |
| 7 1 2 5 | 14 10 1 2 | 38 153 | 48212 | -0.054930 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.193206
Printed all double excitations greater than 0.051687
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.913316
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.909305 24.743459
2 0.913348 24.853454
Converged root to diff. -0.000031 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -106.490257510236560
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.7435 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8801 %
Double Excitation Contribution : 5.1199 %
||T1||/||T2|| : 4.3049
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 | | 0.682928 |
| 3 2 | 1 1 | 25 | | 0.682928 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | 0.056059 |
| 4 1 1 1 | 2 6 3 3 | 18 60 | 16692 | 0.047773 |
| 4 2 1 2 | 3 15 1 1 | 3 96 | 19197 | 0.047773 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | 0.056059 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.194813
Printed all double excitations greater than 0.045254
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.8535 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7610 %
Double Excitation Contribution : 5.2390 %
||T1||/||T2|| : 4.2530
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 | | 0.684018 |
| 3 2 | 1 1 | 25 | | -0.684018 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | -0.055519 |
| 4 1 1 1 | 2 6 3 3 | 18 60 | 16692 | -0.047773 |
| 4 2 1 2 | 3 15 1 1 | 3 96 | 19197 | 0.047773 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | 0.055519 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.194691
Printed all double excitations greater than 0.045778
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.909305
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.909303 24.743381
Converged root to diff. 0.000003 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -106.494302599386671
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.7434 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8801 %
Double Excitation Contribution : 5.1199 %
||T1||/||T2|| : 4.3049
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 | | 0.682928 |
| 3 2 | 1 1 | 25 | | 0.682928 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | 0.056059 |
| 4 1 1 1 | 2 6 3 3 | 18 60 | 16692 | 0.047773 |
| 4 2 1 2 | 3 15 1 1 | 3 96 | 19197 | 0.047773 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | 0.056059 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.194813
Printed all double excitations greater than 0.045254
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 99010
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.990447
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9006892664 24.5090016821
2 0.9144916759 24.8845843501
3 0.9885533771 26.8999057569
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.502915888819231
@@ 4 2 -106.489113479317965
@@ 4 3 -106.415051778109316
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.5090 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3271 %
Double Excitation Contribution (+/-): 0.4423 % / 1.2307 %
||T1||/||T2|| : 7.6665
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 | | 0.689294 |
| 3 2 | 1 1 | 25 | | 0.689294 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | -0.028598 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | -0.028598 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.198320
Printed all double excitations greater than 0.025868
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.8846 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1939 %
Double Excitation Contribution (+/-): 0.4592 % / 1.3470 %
||T1||/||T2|| : 7.3734
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 | | 0.696386 |
| 3 2 | 1 1 | 25 | | -0.696386 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.029183 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | -0.029183 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.198186
Printed all double excitations greater than 0.026879
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.8999 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3551 %
Double Excitation Contribution (+/-): 0.3276 % / 1.3174 %
||T1||/||T2|| : 7.7326
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 17 | | 0.977161 |
+-----------------------------------------------------------------------------+
| 8 1 5 1 | 5 12 2 2 | 67 39 | (-) 15271 | -0.032207 |
| 8 1 1 5 | 6 10 3 2 | 22 153 | (-) 48196 | 0.027874 |
| 8 1 1 5 | 8 11 1 2 | 8 154 | (-) 48254 | -0.026665 |
| 7 1 2 5 | 14 10 1 2 | 38 153 | (-) 48212 | 0.027874 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.198348
Printed all double excitations greater than 0.025651
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.988553
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.900684 24.508869
2 0.914487 24.884448
3 0.988550 26.899817
Converged root to diff. 0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -106.415055038565384
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.5089 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3271 %
Double Excitation Contribution (+/-): 0.4423 % / 1.2307 %
||T1||/||T2|| : 7.6665
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 | | 0.689294 |
| 3 2 | 1 1 | 25 | | 0.689294 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | -0.028598 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | -0.028598 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.198320
Printed all double excitations greater than 0.025868
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.8844 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1939 %
Double Excitation Contribution (+/-): 0.4592 % / 1.3470 %
||T1||/||T2|| : 7.3734
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 | | 0.696386 |
| 3 2 | 1 1 | 25 | | -0.696386 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.029183 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | -0.029183 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.198186
Printed all double excitations greater than 0.026879
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.8998 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3551 %
Double Excitation Contribution (+/-): 0.3276 % / 1.3174 %
||T1||/||T2|| : 7.7326
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 17 | | 0.977161 |
+-----------------------------------------------------------------------------+
| 8 1 5 1 | 5 12 2 2 | 67 39 | (-) 15271 | -0.032207 |
| 8 1 1 5 | 6 10 3 2 | 22 153 | (-) 48196 | 0.027874 |
| 8 1 1 5 | 8 11 1 2 | 8 154 | (-) 48254 | -0.026665 |
| 7 1 2 5 | 14 10 1 2 | 38 153 | (-) 48212 | 0.027874 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.198348
Printed all double excitations greater than 0.025651
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.914487
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.900698 24.509244
2 0.914516 24.885245
Converged root to diff. -0.000029 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -106.489089201888149
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.5092 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3395 %
Double Excitation Contribution (+/-): 0.4384 % / 1.2221 %
||T1||/||T2|| : 7.6957
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 | | 0.689339 |
| 3 2 | 1 1 | 25 | | 0.689339 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | -0.028415 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | -0.028415 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.198333
Printed all double excitations greater than 0.025772
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.8852 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2076 %
Double Excitation Contribution (+/-): 0.4551 % / 1.3372 %
||T1||/||T2|| : 7.4022
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 | | 0.696437 |
| 3 2 | 1 1 | 25 | | -0.696437 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.028989 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | -0.028989 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.198200
Printed all double excitations greater than 0.026776
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.900698
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.900705 24.509422
Converged root to diff. -0.000007 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -106.502900452157206
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.5094 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3416 %
Double Excitation Contribution (+/-): 0.4378 % / 1.2206 %
||T1||/||T2|| : 7.7006
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 | | 0.689346 |
| 3 2 | 1 1 | 25 | | 0.689346 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | -0.028390 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | -0.028390 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.198335
Printed all double excitations greater than 0.025756
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 59136
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.699210
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5798799879 15.7793371470
2 0.6268662984 17.0578996935
3 0.6975462587 18.9811992488
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -106.823725167308339
@@ 5 2 -106.776738856850230
@@ 5 3 -106.706058896564400
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7793 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7965 %
Double Excitation Contribution : 5.2035 %
||T1||/||T2|| : 4.2683
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 144 | | 0.914061 |
| 5 1 | 1 3 | 57 | | 0.303386 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | 0.052787 |
| 5 5 1 5 | 23 3 2 2 | 51 142 | 24021 | 0.070449 |
| 1 5 5 5 | 20 2 1 2 | 136 141 | 23936 | 0.114659 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.194727
Printed all double excitations greater than 0.045622
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0579 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0827 %
Double Excitation Contribution : 5.9173 %
||T1||/||T2|| : 3.9874
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 144 | | -0.277048 |
| 1 5 | 2 2 | 145 | | 0.399297 |
| 5 1 | 1 3 | 57 | | 0.832981 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | 0.073756 |
| 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.090904 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | 14335 | -0.049692 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | 17007 | -0.049692 |
| 1 5 5 5 | 17 3 1 2 | 133 142 | 24103 | 0.050715 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.193992
Printed all double excitations greater than 0.048651
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.9812 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6398 %
Double Excitation Contribution : 5.3602 %
||T1||/||T2|| : 4.2019
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 2 2 | 145 | | 0.883535 |
| 5 1 | 1 3 | 57 | | -0.360634 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 25 3 1 1 | 141 84 | 14251 | -0.052458 |
| 6 3 2 3 | 9 4 1 1 | 93 100 | 16923 | -0.052458 |
| 5 5 1 5 | 20 4 2 2 | 48 143 | 24188 | 0.090012 |
| 1 5 5 5 | 21 2 1 2 | 137 141 | 23937 | 0.048373 |
| 1 5 5 5 | 17 3 1 2 | 133 142 | 24103 | 0.067391 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.194566
Printed all double excitations greater than 0.046304
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.697546
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.579880 15.779329
2 0.626865 17.057874
3 0.697545 18.981172
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -106.706059896205147
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7793 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7965 %
Double Excitation Contribution : 5.2035 %
||T1||/||T2|| : 4.2683
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 144 | | 0.914062 |
| 5 1 | 1 3 | 57 | | 0.303386 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | 0.052787 |
| 5 5 1 5 | 23 3 2 2 | 51 142 | 24021 | 0.070449 |
| 1 5 5 5 | 20 2 1 2 | 136 141 | 23936 | 0.114659 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.194727
Printed all double excitations greater than 0.045622
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0579 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0827 %
Double Excitation Contribution : 5.9173 %
||T1||/||T2|| : 3.9874
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 144 | | -0.277045 |
| 1 5 | 2 2 | 145 | | 0.399298 |
| 5 1 | 1 3 | 57 | | 0.832982 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | 0.073756 |
| 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.090904 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | 14335 | -0.049692 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | 17007 | -0.049692 |
| 1 5 5 5 | 17 3 1 2 | 133 142 | 24103 | 0.050715 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.193992
Printed all double excitations greater than 0.048651
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.9812 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6398 %
Double Excitation Contribution : 5.3602 %
||T1||/||T2|| : 4.2019
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 2 2 | 145 | | 0.883535 |
| 5 1 | 1 3 | 57 | | -0.360634 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 25 3 1 1 | 141 84 | 14251 | -0.052458 |
| 6 3 2 3 | 9 4 1 1 | 93 100 | 16923 | -0.052458 |
| 5 5 1 5 | 20 4 2 2 | 48 143 | 24188 | 0.090012 |
| 1 5 5 5 | 21 2 1 2 | 137 141 | 23937 | 0.048373 |
| 1 5 5 5 | 17 3 1 2 | 133 142 | 24103 | 0.067391 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.194566
Printed all double excitations greater than 0.046304
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.626865
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.579892 15.779660
2 0.626883 17.058358
Converged root to diff. -0.000018 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -106.776721997384826
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7797 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8194 %
Double Excitation Contribution : 5.1806 %
||T1||/||T2|| : 4.2782
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 144 | | 0.914166 |
| 5 1 | 1 3 | 57 | | 0.303467 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | 0.052656 |
| 5 5 1 5 | 23 3 2 2 | 51 142 | 24021 | 0.070280 |
| 1 5 5 5 | 20 2 1 2 | 136 141 | 23936 | 0.114249 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.194751
Printed all double excitations greater than 0.045522
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0584 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1144 %
Double Excitation Contribution : 5.8856 %
||T1||/||T2|| : 3.9988
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 144 | | -0.277066 |
| 1 5 | 2 2 | 145 | | 0.399390 |
| 5 1 | 1 3 | 57 | | 0.833120 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | 0.073402 |
| 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.090530 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | 14335 | -0.049593 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | 17007 | -0.049593 |
| 1 5 5 5 | 17 3 1 2 | 133 142 | 24103 | 0.050527 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.194025
Printed all double excitations greater than 0.048520
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.579892
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.579900 15.779881
Converged root to diff. -0.000008 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -106.823705190435476
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7799 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8341 %
Double Excitation Contribution : 5.1659 %
||T1||/||T2|| : 4.2846
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 144 | | 0.914241 |
| 5 1 | 1 3 | 57 | | 0.303487 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | 0.052564 |
| 5 5 1 5 | 23 3 2 2 | 51 142 | 24021 | 0.070174 |
| 1 5 5 5 | 20 2 1 2 | 136 141 | 23936 | 0.113991 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.194766
Printed all double excitations greater than 0.045457
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 118102
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.690552
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5378459751 14.6355334741
2 0.6214341762 16.9100841289
3 0.6890153357 18.7490610256
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -106.865759180136067
@@ 5 2 -106.782170979061448
@@ 5 3 -106.714589819555158
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.6355 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1115 %
Double Excitation Contribution (+/-): 0.1817 % / 0.7068 %
||T1||/||T2|| : 10.5614
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 144 | | 0.879561 |
| 5 1 | 1 3 | 57 | | 0.430614 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.020251 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.020251 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.199109
Printed all double excitations greater than 0.018853
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9101 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2892 %
Double Excitation Contribution (+/-): 0.3537 % / 1.3571 %
||T1||/||T2|| : 7.5797
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 144 | | -0.398987 |
| 1 5 | 2 2 | 145 | | 0.473166 |
| 5 1 | 1 3 | 57 | | 0.764916 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | -0.039412 |
| 5 5 1 5 | 23 3 2 2 | 51 142 | (-) 24021 | 0.030894 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.198282
Printed all double excitations greater than 0.026160
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.7491 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3393 %
Double Excitation Contribution (+/-): 0.3474 % / 1.3134 %
||T1||/||T2|| : 7.6951
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 2 2 | 145 | | 0.865742 |
| 5 1 | 1 3 | 57 | | -0.423338 |
+-----------------------------------------------------------------------------+
| 1 5 5 5 | 17 3 1 2 | 133 142 | (-) 24103 | -0.043314 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.198332
Printed all double excitations greater than 0.025774
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.689015
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.537844 14.635481
2 0.621430 16.909979
3 0.689012 18.748967
Converged root to diff. 0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -106.714593263701786
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.6355 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1115 %
Double Excitation Contribution (+/-): 0.1817 % / 0.7068 %
||T1||/||T2|| : 10.5614
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 144 | | 0.879561 |
| 5 1 | 1 3 | 57 | | 0.430615 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.020251 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.020251 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.199109
Printed all double excitations greater than 0.018853
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9100 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2892 %
Double Excitation Contribution (+/-): 0.3537 % / 1.3571 %
||T1||/||T2|| : 7.5796
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 144 | | -0.398990 |
| 1 5 | 2 2 | 145 | | 0.473155 |
| 5 1 | 1 3 | 57 | | 0.764921 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | -0.039412 |
| 5 5 1 5 | 23 3 2 2 | 51 142 | (-) 24021 | 0.030895 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.198282
Printed all double excitations greater than 0.026160
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.7490 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3393 %
Double Excitation Contribution (+/-): 0.3474 % / 1.3134 %
||T1||/||T2|| : 7.6951
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 2 2 | 145 | | 0.865748 |
| 5 1 | 1 3 | 57 | | -0.423329 |
+-----------------------------------------------------------------------------+
| 1 5 5 5 | 17 3 1 2 | 133 142 | (-) 24103 | -0.043314 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.198332
Printed all double excitations greater than 0.025774
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.621430
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.537823 14.634915
2 0.621427 16.909880
Converged root to diff. 0.000004 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -106.782178494548944
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.6349 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1144 %
Double Excitation Contribution (+/-): 0.1810 % / 0.7046 %
||T1||/||T2|| : 10.5790
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 144 | | 0.879524 |
| 5 1 | 1 3 | 57 | | 0.430737 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.020222 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.020222 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.199112
Printed all double excitations greater than 0.018821
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9099 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2980 %
Double Excitation Contribution (+/-): 0.3518 % / 1.3502 %
||T1||/||T2|| : 7.5997
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 144 | | -0.399135 |
| 1 5 | 2 2 | 145 | | 0.473148 |
| 5 1 | 1 3 | 57 | | 0.764911 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | -0.039214 |
| 5 5 1 5 | 23 3 2 2 | 51 142 | (-) 24021 | 0.030778 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.198291
Printed all double excitations greater than 0.026092
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.537823
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.537800 14.634279
Converged root to diff. 0.000023 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -106.865805283192870
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.6343 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1184 %
Double Excitation Contribution (+/-): 0.1802 % / 0.7014 %
||T1||/||T2|| : 10.6036
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 144 | | 0.879533 |
| 5 1 | 1 3 | 57 | | 0.430764 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.020182 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.020182 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.199116
Printed all double excitations greater than 0.018778
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54236
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.941047
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5734955684 15.6056082537
2 0.6279127152 17.0863741444
3 0.9363363397 25.4790078893
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -106.830109586855968
@@ 6 2 -106.775692440002075
@@ 6 3 -106.467268815531170
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6056 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9548 %
Double Excitation Contribution : 5.0452 %
||T1||/||T2|| : 4.3383
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 100 | | 0.915292 |
| 6 1 | 1 3 | 33 | | 0.318667 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 3 12 2 1 | 31 57 | 9551 | -0.048951 |
| 1 1 5 2 | 7 22 1 1 | 123 67 | 11343 | -0.049395 |
| 5 6 1 5 | 11 15 3 1 | 67 95 | 16047 | 0.058146 |
| 1 6 5 5 | 17 15 1 1 | 133 95 | 16113 | 0.051795 |
| 6 5 1 5 | 13 8 2 2 | 29 147 | 35713 | 0.060545 |
| 5 5 2 5 | 10 7 1 2 | 58 146 | 35628 | 0.077330 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.194890
Printed all double excitations greater than 0.044923
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0864 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6780 %
Double Excitation Contribution : 5.3220 %
||T1||/||T2|| : 4.2178
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 100 | | -0.321506 |
| 6 1 | 1 3 | 33 | | 0.878894 |
| 6 1 | 2 3 | 34 | | -0.251873 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 19 23 1 1 | 19 68 | 11409 | -0.053628 |
| 6 1 2 2 | 13 12 1 1 | 97 57 | 9617 | -0.059508 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.056437 |
| 6 1 1 1 | 9 21 3 2 | 41 48 | 24439 | 0.076499 |
| 6 1 1 1 | 12 22 1 2 | 12 49 | 24524 | 0.049010 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.194605
Printed all double excitations greater than 0.046139
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.4790 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8709 %
Double Excitation Contribution : 6.1291 %
||T1||/||T2|| : 3.9135
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 | 49 | | 0.849242 |
| 6 1 | 2 3 | 34 | | 0.419762 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.051541 |
| 6 1 1 1 | 9 21 3 2 | 41 48 | 24439 | 0.052692 |
| 6 1 1 1 | 12 22 1 2 | 12 49 | 24524 | 0.060255 |
| 6 1 1 1 | 4 18 1 3 | 4 72 | 27138 | -0.050277 |
| 5 1 2 1 | 14 18 1 3 | 62 72 | 27196 | 0.077520 |
| 5 1 2 1 | 16 18 1 3 | 64 72 | 27198 | 0.049660 |
| 2 1 5 1 | 7 17 1 3 | 91 71 | 27111 | 0.071787 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9605
Printed all single excitations greater than 0.193774
Printed all double excitations greater than 0.049514
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.936336
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.573493 15.605529
2 0.627910 17.086304
3 0.936340 25.479119
Converged root to diff. -0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -106.467264747989773
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6055 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9548 %
Double Excitation Contribution : 5.0452 %
||T1||/||T2|| : 4.3383
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 100 | | 0.915292 |
| 6 1 | 1 3 | 33 | | 0.318665 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 3 12 2 1 | 31 57 | 9551 | -0.048951 |
| 1 1 5 2 | 7 22 1 1 | 123 67 | 11343 | -0.049395 |
| 5 6 1 5 | 11 15 3 1 | 67 95 | 16047 | 0.058146 |
| 1 6 5 5 | 17 15 1 1 | 133 95 | 16113 | 0.051795 |
| 6 5 1 5 | 13 8 2 2 | 29 147 | 35713 | 0.060545 |
| 5 5 2 5 | 10 7 1 2 | 58 146 | 35628 | 0.077330 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.194890
Printed all double excitations greater than 0.044923
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0863 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6782 %
Double Excitation Contribution : 5.3218 %
||T1||/||T2|| : 4.2179
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 100 | | -0.321506 |
| 6 1 | 1 3 | 33 | | 0.878894 |
| 6 1 | 2 3 | 34 | | -0.251875 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 19 23 1 1 | 19 68 | 11409 | -0.053627 |
| 6 1 2 2 | 13 12 1 1 | 97 57 | 9617 | -0.059508 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.056435 |
| 6 1 1 1 | 9 21 3 2 | 41 48 | 24439 | 0.076495 |
| 6 1 1 1 | 12 22 1 2 | 12 49 | 24524 | 0.049004 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.194605
Printed all double excitations greater than 0.046138
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.4791 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8733 %
Double Excitation Contribution : 6.1267 %
||T1||/||T2|| : 3.9143
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 | 49 | | 0.849255 |
| 6 1 | 2 3 | 34 | | 0.419763 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.051533 |
| 6 1 1 1 | 9 21 3 2 | 41 48 | 24439 | 0.052678 |
| 6 1 1 1 | 12 22 1 2 | 12 49 | 24524 | 0.060233 |
| 6 1 1 1 | 4 18 1 3 | 4 72 | 27138 | -0.050261 |
| 5 1 2 1 | 14 18 1 3 | 62 72 | 27196 | 0.077497 |
| 5 1 2 1 | 16 18 1 3 | 64 72 | 27198 | 0.049654 |
| 2 1 5 1 | 7 17 1 3 | 91 71 | 27111 | 0.071763 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9605
Printed all single excitations greater than 0.193776
Printed all double excitations greater than 0.049504
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.627910
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.573448 15.604321
2 0.627950 17.087384
Converged root to diff. -0.000040 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -106.775655311075866
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6043 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0556 %
Double Excitation Contribution : 4.9444 %
||T1||/||T2|| : 4.3846
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 100 | | 0.915821 |
| 6 1 | 1 3 | 33 | | 0.318739 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 3 12 2 1 | 31 57 | 9551 | -0.048559 |
| 1 1 5 2 | 7 22 1 1 | 123 67 | 11343 | -0.048982 |
| 5 6 1 5 | 11 15 3 1 | 67 95 | 16047 | 0.057314 |
| 1 6 5 5 | 17 15 1 1 | 133 95 | 16113 | 0.051176 |
| 6 5 1 5 | 13 8 2 2 | 29 147 | 35713 | 0.059542 |
| 5 5 2 5 | 10 7 1 2 | 58 146 | 35628 | 0.075842 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.194993
Printed all double excitations greater than 0.044472
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0874 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7944 %
Double Excitation Contribution : 5.2056 %
||T1||/||T2|| : 4.2673
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 100 | | -0.321667 |
| 6 1 | 1 3 | 33 | | 0.879453 |
| 6 1 | 2 3 | 34 | | -0.251991 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 19 23 1 1 | 19 68 | 11409 | -0.053179 |
| 6 1 2 2 | 13 12 1 1 | 97 57 | 9617 | -0.059046 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.055691 |
| 6 1 1 1 | 9 21 3 2 | 41 48 | 24439 | 0.074757 |
| 6 1 1 1 | 12 22 1 2 | 12 49 | 24524 | 0.047815 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.194725
Printed all double excitations greater than 0.045632
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.573448
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.573443 15.604181
Converged root to diff. 0.000005 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -106.830162034071364
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6042 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0707 %
Double Excitation Contribution : 4.9293 %
||T1||/||T2|| : 4.3917
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 100 | | 0.915897 |
| 6 1 | 1 3 | 33 | | 0.318761 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 3 12 2 1 | 31 57 | 9551 | -0.048496 |
| 1 1 5 2 | 7 22 1 1 | 123 67 | 11343 | -0.048917 |
| 5 6 1 5 | 11 15 3 1 | 67 95 | 16047 | 0.057183 |
| 1 6 5 5 | 17 15 1 1 | 133 95 | 16113 | 0.051082 |
| 6 5 1 5 | 13 8 2 2 | 29 147 | 35713 | 0.059402 |
| 5 5 2 5 | 10 7 1 2 | 58 146 | 35628 | 0.075625 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.195008
Printed all double excitations greater than 0.044404
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108358
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.914654
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5620248087 15.2934730063
2 0.5979891781 16.2721132775
3 0.9112057102 24.7951686738
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -106.841580346483397
@@ 6 2 -106.805615977172948
@@ 6 3 -106.492399445059391
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2935 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8129 %
Double Excitation Contribution (+/-): 0.2132 % / 0.9740 %
||T1||/||T2|| : 9.1234
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 100 | | 0.764287 |
| 6 1 | 1 3 | 33 | | 0.596352 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 9 21 3 2 | 41 48 | (-) 24439 | -0.022934 |
| 6 5 1 5 | 13 8 2 2 | 29 147 | (-) 35713 | -0.022801 |
| 5 5 2 5 | 10 7 1 2 | 58 146 | (-) 35628 | -0.032063 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.198809
Printed all double excitations greater than 0.021791
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2721 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4948 %
Double Excitation Contribution (+/-): 0.2962 % / 1.2089 %
||T1||/||T2|| : 8.0893
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 100 | | -0.622412 |
| 6 1 | 1 3 | 33 | | 0.702842 |
| 6 1 | 2 3 | 34 | | -0.305741 |
+-----------------------------------------------------------------------------+
| 1 6 5 5 | 17 15 1 1 | 133 95 | (-) 16113 | 0.026846 |
| 5 5 2 5 | 10 7 1 2 | 58 146 | (-) 35628 | 0.031702 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.198489
Printed all double excitations greater than 0.024537
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.7952 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1388 %
Double Excitation Contribution (+/-): 0.3740 % / 1.4872 %
||T1||/||T2|| : 7.2615
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 | 49 | | -0.349293 |
| 6 1 | 1 3 | 33 | | 0.324765 |
| 6 1 | 2 3 | 34 | | 0.847599 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 12 22 1 2 | 12 49 | (-) 24524 | -0.048777 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.198130
Printed all double excitations greater than 0.027285
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.911206
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.562018 15.293293
2 0.597982 16.271923
3 0.911199 24.794987
Converged root to diff. 0.000007 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -106.492406136137660
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2933 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8129 %
Double Excitation Contribution (+/-): 0.2132 % / 0.9740 %
||T1||/||T2|| : 9.1234
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 100 | | 0.764286 |
| 6 1 | 1 3 | 33 | | 0.596354 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 9 21 3 2 | 41 48 | (-) 24439 | -0.022934 |
| 6 5 1 5 | 13 8 2 2 | 29 147 | (-) 35713 | -0.022801 |
| 5 5 2 5 | 10 7 1 2 | 58 146 | (-) 35628 | -0.032063 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.198809
Printed all double excitations greater than 0.021791
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2719 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4948 %
Double Excitation Contribution (+/-): 0.2962 % / 1.2089 %
||T1||/||T2|| : 8.0893
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 100 | | -0.622396 |
| 6 1 | 1 3 | 33 | | 0.702859 |
| 6 1 | 2 3 | 34 | | -0.305737 |
+-----------------------------------------------------------------------------+
| 1 6 5 5 | 17 15 1 1 | 133 95 | (-) 16113 | 0.026846 |
| 5 5 2 5 | 10 7 1 2 | 58 146 | (-) 35628 | 0.031701 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.198489
Printed all double excitations greater than 0.024537
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.7950 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1388 %
Double Excitation Contribution (+/-): 0.3740 % / 1.4872 %
||T1||/||T2|| : 7.2615
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 | 49 | | -0.349293 |
| 6 1 | 1 3 | 33 | | 0.324748 |
| 6 1 | 2 3 | 34 | | 0.847606 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 12 22 1 2 | 12 49 | (-) 24524 | -0.048777 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.198130
Printed all double excitations greater than 0.027285
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.597982
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.561902 15.290130
2 0.598024 16.273074
Converged root to diff. -0.000042 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -106.805580687497326
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2901 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8360 %
Double Excitation Contribution (+/-): 0.2087 % / 0.9553 %
||T1||/||T2|| : 9.2145
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 100 | | 0.764388 |
| 6 1 | 1 3 | 33 | | 0.596471 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 9 21 3 2 | 41 48 | (-) 24439 | -0.022470 |
| 6 5 1 5 | 13 8 2 2 | 29 147 | (-) 35713 | -0.022399 |
| 5 5 2 5 | 10 7 1 2 | 58 146 | (-) 35628 | -0.031450 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.198833
Printed all double excitations greater than 0.021578
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2731 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5276 %
Double Excitation Contribution (+/-): 0.2904 % / 1.1820 %
||T1||/||T2|| : 8.1803
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 100 | | -0.621181 |
| 6 1 | 1 3 | 33 | | 0.704075 |
| 6 1 | 2 3 | 34 | | -0.305949 |
+-----------------------------------------------------------------------------+
| 1 6 5 5 | 17 15 1 1 | 133 95 | (-) 16113 | 0.026452 |
| 5 5 2 5 | 10 7 1 2 | 58 146 | (-) 35628 | 0.030988 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.198522
Printed all double excitations greater than 0.024268
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.561902
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.561890 15.289810
Converged root to diff. 0.000012 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -106.841714970065127
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2898 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8380 %
Double Excitation Contribution (+/-): 0.2083 % / 0.9537 %
||T1||/||T2|| : 9.2227
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 100 | | 0.764396 |
| 6 1 | 1 3 | 33 | | 0.596486 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 9 21 3 2 | 41 48 | (-) 24439 | -0.022431 |
| 6 5 1 5 | 13 8 2 2 | 29 147 | (-) 35713 | -0.022368 |
| 5 5 2 5 | 10 7 1 2 | 58 146 | (-) 35628 | -0.031401 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.198835
Printed all double excitations greater than 0.021559
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54236
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.941047
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5734955684 15.6056082537
2 0.6279127152 17.0863741444
3 0.9363363397 25.4790078893
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -106.830109586855869
@@ 7 2 -106.775692440002089
@@ 7 3 -106.467268815531071
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6056 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9548 %
Double Excitation Contribution : 5.0452 %
||T1||/||T2|| : 4.3383
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 100 | | 0.915292 |
| 7 1 | 1 3 | 33 | | 0.318667 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 4 2 1 | 31 57 | 9551 | -0.049395 |
| 1 1 5 3 | 7 14 1 1 | 123 67 | 11343 | -0.048951 |
| 5 7 1 5 | 11 15 3 1 | 67 95 | 16047 | 0.058146 |
| 1 7 5 5 | 17 15 1 1 | 133 95 | 16113 | 0.051795 |
| 7 5 1 5 | 13 8 2 2 | 29 147 | 43693 | 0.060545 |
| 5 5 3 5 | 2 7 1 2 | 58 146 | 43608 | 0.077330 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.194890
Printed all double excitations greater than 0.044923
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0864 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6780 %
Double Excitation Contribution : 5.3220 %
||T1||/||T2|| : 4.2178
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 100 | | -0.321506 |
| 7 1 | 1 3 | 33 | | 0.878894 |
| 7 1 | 2 3 | 34 | | -0.251873 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.056437 |
| 5 1 1 3 | 19 15 1 1 | 19 68 | 11409 | -0.059508 |
| 6 1 2 3 | 13 4 1 1 | 97 57 | 9617 | -0.053628 |
| 7 1 1 1 | 9 21 3 2 | 41 48 | 32419 | 0.076499 |
| 7 1 1 1 | 12 22 1 2 | 12 49 | 32504 | 0.049010 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.194605
Printed all double excitations greater than 0.046139
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.4790 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8709 %
Double Excitation Contribution : 6.1291 %
||T1||/||T2|| : 3.9135
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 | 57 | | 0.849242 |
| 7 1 | 2 3 | 34 | | 0.419762 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.051541 |
| 7 1 1 1 | 9 21 3 2 | 41 48 | 32419 | 0.052692 |
| 7 1 1 1 | 12 22 1 2 | 12 49 | 32504 | 0.060255 |
| 7 2 1 2 | 14 3 2 1 | 30 84 | 36512 | 0.077520 |
| 7 2 1 2 | 16 3 2 1 | 32 84 | 36514 | 0.049660 |
| 5 2 3 2 | 3 2 1 1 | 59 83 | 36427 | 0.071787 |
| 3 2 5 2 | 2 2 2 1 | 101 83 | 36469 | -0.050277 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9605
Printed all single excitations greater than 0.193774
Printed all double excitations greater than 0.049514
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.936336
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.573493 15.605529
2 0.627910 17.086304
3 0.936340 25.479119
Converged root to diff. -0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -106.467264747989589
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6055 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9548 %
Double Excitation Contribution : 5.0452 %
||T1||/||T2|| : 4.3383
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 100 | | 0.915292 |
| 7 1 | 1 3 | 33 | | 0.318665 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 4 2 1 | 31 57 | 9551 | -0.049395 |
| 1 1 5 3 | 7 14 1 1 | 123 67 | 11343 | -0.048951 |
| 5 7 1 5 | 11 15 3 1 | 67 95 | 16047 | 0.058146 |
| 1 7 5 5 | 17 15 1 1 | 133 95 | 16113 | 0.051795 |
| 7 5 1 5 | 13 8 2 2 | 29 147 | 43693 | 0.060545 |
| 5 5 3 5 | 2 7 1 2 | 58 146 | 43608 | 0.077330 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.194890
Printed all double excitations greater than 0.044923
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0863 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6782 %
Double Excitation Contribution : 5.3218 %
||T1||/||T2|| : 4.2179
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 100 | | -0.321506 |
| 7 1 | 1 3 | 33 | | 0.878894 |
| 7 1 | 2 3 | 34 | | -0.251875 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.056435 |
| 5 1 1 3 | 19 15 1 1 | 19 68 | 11409 | -0.059508 |
| 6 1 2 3 | 13 4 1 1 | 97 57 | 9617 | -0.053627 |
| 7 1 1 1 | 9 21 3 2 | 41 48 | 32419 | 0.076495 |
| 7 1 1 1 | 12 22 1 2 | 12 49 | 32504 | 0.049004 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.194605
Printed all double excitations greater than 0.046138
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.4791 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8733 %
Double Excitation Contribution : 6.1267 %
||T1||/||T2|| : 3.9143
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 | 57 | | 0.849255 |
| 7 1 | 2 3 | 34 | | 0.419763 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.051533 |
| 7 1 1 1 | 9 21 3 2 | 41 48 | 32419 | 0.052678 |
| 7 1 1 1 | 12 22 1 2 | 12 49 | 32504 | 0.060233 |
| 7 2 1 2 | 14 3 2 1 | 30 84 | 36512 | 0.077497 |
| 7 2 1 2 | 16 3 2 1 | 32 84 | 36514 | 0.049654 |
| 5 2 3 2 | 3 2 1 1 | 59 83 | 36427 | 0.071763 |
| 3 2 5 2 | 2 2 2 1 | 101 83 | 36469 | -0.050261 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9605
Printed all single excitations greater than 0.193776
Printed all double excitations greater than 0.049504
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.627910
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.573448 15.604321
2 0.627950 17.087384
Converged root to diff. -0.000040 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -106.775655311075880
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6043 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0556 %
Double Excitation Contribution : 4.9444 %
||T1||/||T2|| : 4.3846
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 100 | | 0.915821 |
| 7 1 | 1 3 | 33 | | 0.318739 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 4 2 1 | 31 57 | 9551 | -0.048982 |
| 1 1 5 3 | 7 14 1 1 | 123 67 | 11343 | -0.048559 |
| 5 7 1 5 | 11 15 3 1 | 67 95 | 16047 | 0.057314 |
| 1 7 5 5 | 17 15 1 1 | 133 95 | 16113 | 0.051176 |
| 7 5 1 5 | 13 8 2 2 | 29 147 | 43693 | 0.059542 |
| 5 5 3 5 | 2 7 1 2 | 58 146 | 43608 | 0.075842 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.194993
Printed all double excitations greater than 0.044472
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0874 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7944 %
Double Excitation Contribution : 5.2056 %
||T1||/||T2|| : 4.2673
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 100 | | -0.321667 |
| 7 1 | 1 3 | 33 | | 0.879453 |
| 7 1 | 2 3 | 34 | | -0.251991 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.055691 |
| 5 1 1 3 | 19 15 1 1 | 19 68 | 11409 | -0.059046 |
| 6 1 2 3 | 13 4 1 1 | 97 57 | 9617 | -0.053179 |
| 7 1 1 1 | 9 21 3 2 | 41 48 | 32419 | 0.074757 |
| 7 1 1 1 | 12 22 1 2 | 12 49 | 32504 | 0.047815 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.194725
Printed all double excitations greater than 0.045632
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.573448
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.573443 15.604181
Converged root to diff. 0.000005 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -106.830162034071250
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6042 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0707 %
Double Excitation Contribution : 4.9293 %
||T1||/||T2|| : 4.3917
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 100 | | 0.915897 |
| 7 1 | 1 3 | 33 | | 0.318761 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 4 2 1 | 31 57 | 9551 | -0.048917 |
| 1 1 5 3 | 7 14 1 1 | 123 67 | 11343 | -0.048496 |
| 5 7 1 5 | 11 15 3 1 | 67 95 | 16047 | 0.057183 |
| 1 7 5 5 | 17 15 1 1 | 133 95 | 16113 | 0.051082 |
| 7 5 1 5 | 13 8 2 2 | 29 147 | 43693 | 0.059402 |
| 5 5 3 5 | 2 7 1 2 | 58 146 | 43608 | 0.075625 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.195008
Printed all double excitations greater than 0.044404
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108358
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.914654
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5620248087 15.2934730063
2 0.5979891781 16.2721132775
3 0.9112057102 24.7951686738
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -106.841580346483326
@@ 7 2 -106.805615977172920
@@ 7 3 -106.492399445059476
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2935 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8129 %
Double Excitation Contribution (+/-): 0.2132 % / 0.9740 %
||T1||/||T2|| : 9.1234
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 100 | | 0.764287 |
| 7 1 | 1 3 | 33 | | 0.596352 |
+-----------------------------------------------------------------------------+
| 7 1 1 1 | 9 21 3 2 | 41 48 | (-) 32419 | -0.022934 |
| 7 5 1 5 | 13 8 2 2 | 29 147 | (-) 43693 | -0.022801 |
| 5 5 3 5 | 2 7 1 2 | 58 146 | (-) 43608 | -0.032063 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.198809
Printed all double excitations greater than 0.021791
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2721 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4948 %
Double Excitation Contribution (+/-): 0.2962 % / 1.2089 %
||T1||/||T2|| : 8.0893
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 100 | | -0.622412 |
| 7 1 | 1 3 | 33 | | 0.702842 |
| 7 1 | 2 3 | 34 | | -0.305741 |
+-----------------------------------------------------------------------------+
| 1 7 5 5 | 17 15 1 1 | 133 95 | (-) 16113 | 0.026846 |
| 5 5 3 5 | 2 7 1 2 | 58 146 | (-) 43608 | 0.031702 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.198489
Printed all double excitations greater than 0.024537
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.7952 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1388 %
Double Excitation Contribution (+/-): 0.3740 % / 1.4872 %
||T1||/||T2|| : 7.2615
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 | 57 | | -0.349293 |
| 7 1 | 1 3 | 33 | | 0.324765 |
| 7 1 | 2 3 | 34 | | 0.847599 |
+-----------------------------------------------------------------------------+
| 7 1 1 1 | 12 22 1 2 | 12 49 | (-) 32504 | -0.048777 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.198130
Printed all double excitations greater than 0.027285
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.911206
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.562018 15.293293
2 0.597982 16.271923
3 0.911199 24.794987
Converged root to diff. 0.000007 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -106.492406136137731
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2933 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8129 %
Double Excitation Contribution (+/-): 0.2132 % / 0.9740 %
||T1||/||T2|| : 9.1234
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 100 | | 0.764286 |
| 7 1 | 1 3 | 33 | | 0.596354 |
+-----------------------------------------------------------------------------+
| 7 1 1 1 | 9 21 3 2 | 41 48 | (-) 32419 | -0.022934 |
| 7 5 1 5 | 13 8 2 2 | 29 147 | (-) 43693 | -0.022801 |
| 5 5 3 5 | 2 7 1 2 | 58 146 | (-) 43608 | -0.032063 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.198809
Printed all double excitations greater than 0.021791
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2719 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4948 %
Double Excitation Contribution (+/-): 0.2962 % / 1.2089 %
||T1||/||T2|| : 8.0893
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 100 | | -0.622396 |
| 7 1 | 1 3 | 33 | | 0.702859 |
| 7 1 | 2 3 | 34 | | -0.305737 |
+-----------------------------------------------------------------------------+
| 1 7 5 5 | 17 15 1 1 | 133 95 | (-) 16113 | 0.026846 |
| 5 5 3 5 | 2 7 1 2 | 58 146 | (-) 43608 | 0.031701 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.198489
Printed all double excitations greater than 0.024537
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.7950 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1388 %
Double Excitation Contribution (+/-): 0.3740 % / 1.4872 %
||T1||/||T2|| : 7.2615
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 | 57 | | -0.349293 |
| 7 1 | 1 3 | 33 | | 0.324748 |
| 7 1 | 2 3 | 34 | | 0.847606 |
+-----------------------------------------------------------------------------+
| 7 1 1 1 | 12 22 1 2 | 12 49 | (-) 32504 | -0.048777 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.198130
Printed all double excitations greater than 0.027285
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.597982
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.561902 15.290130
2 0.598024 16.273074
Converged root to diff. -0.000042 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -106.805580687497297
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2901 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8360 %
Double Excitation Contribution (+/-): 0.2087 % / 0.9553 %
||T1||/||T2|| : 9.2145
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 100 | | 0.764388 |
| 7 1 | 1 3 | 33 | | 0.596471 |
+-----------------------------------------------------------------------------+
| 7 1 1 1 | 9 21 3 2 | 41 48 | (-) 32419 | -0.022470 |
| 7 5 1 5 | 13 8 2 2 | 29 147 | (-) 43693 | -0.022399 |
| 5 5 3 5 | 2 7 1 2 | 58 146 | (-) 43608 | -0.031450 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.198833
Printed all double excitations greater than 0.021578
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2731 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5276 %
Double Excitation Contribution (+/-): 0.2904 % / 1.1820 %
||T1||/||T2|| : 8.1803
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 100 | | -0.621181 |
| 7 1 | 1 3 | 33 | | 0.704075 |
| 7 1 | 2 3 | 34 | | -0.305949 |
+-----------------------------------------------------------------------------+
| 1 7 5 5 | 17 15 1 1 | 133 95 | (-) 16113 | 0.026452 |
| 5 5 3 5 | 2 7 1 2 | 58 146 | (-) 43608 | 0.030988 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.198522
Printed all double excitations greater than 0.024268
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.561902
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.561890 15.289810
Converged root to diff. 0.000012 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -106.841714970065055
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2898 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8380 %
Double Excitation Contribution (+/-): 0.2083 % / 0.9537 %
||T1||/||T2|| : 9.2227
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 100 | | 0.764396 |
| 7 1 | 1 3 | 33 | | 0.596486 |
+-----------------------------------------------------------------------------+
| 7 1 1 1 | 9 21 3 2 | 41 48 | (-) 32419 | -0.022431 |
| 7 5 1 5 | 13 8 2 2 | 29 147 | (-) 43693 | -0.022368 |
| 5 5 3 5 | 2 7 1 2 | 58 146 | (-) 43608 | -0.031401 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.198835
Printed all double excitations greater than 0.021559
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 49532
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.967760
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9030204679 24.5724369014
2 0.9045523459 24.6141214225
3 0.9667564794 26.3067819978
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -106.500584687334438
@@ 8 2 -106.499052809322649
@@ 8 3 -106.436848675854435
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.5724 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8644 %
Double Excitation Contribution : 5.1356 %
||T1||/||T2|| : 4.2979
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 | 41 | | 0.649072 |
| 6 3 | 2 1 | 42 | | -0.224195 |
| 7 2 | 1 1 | 25 | | 0.649072 |
| 7 2 | 2 1 | 26 | | -0.224195 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.053166 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.053166 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.194797
Printed all double excitations greater than 0.045324
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.6141 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0617 %
Double Excitation Contribution : 3.9383 %
||T1||/||T2|| : 4.9388
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 | 41 | | 0.649274 |
| 6 3 | 2 1 | 42 | | -0.237664 |
| 7 2 | 1 1 | 25 | | -0.649274 |
| 7 2 | 2 1 | 26 | | 0.237664 |
+-----------------------------------------------------------------------------+
| 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | -0.041130 |
| 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | 0.041130 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.196022
Printed all double excitations greater than 0.039690
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.3068 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8088 %
Double Excitation Contribution : 5.1912 %
||T1||/||T2|| : 4.2736
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 2 | 65 | | 0.969480 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 17 12 1 1 | 17 36 | 5967 | -0.052121 |
| 1 2 5 3 | 1 3 1 1 | 117 42 | 7087 | -0.052121 |
| 1 8 5 5 | 24 5 2 1 | 167 59 | 10027 | 0.053500 |
| 6 7 1 5 | 13 3 1 2 | 13 99 | 23085 | 0.046840 |
| 7 6 1 5 | 13 3 1 2 | 13 99 | 35853 | 0.046840 |
| 8 5 1 5 | 7 11 2 2 | 15 150 | 48179 | 0.062865 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.194740
Printed all double excitations greater than 0.045568
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.966756
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.903020 24.572429
2 0.904552 24.614102
3 0.966756 26.306781
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 -106.436848696203214
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.5724 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8644 %
Double Excitation Contribution : 5.1356 %
||T1||/||T2|| : 4.2979
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 | 41 | | 0.649073 |
| 6 3 | 2 1 | 42 | | -0.224195 |
| 7 2 | 1 1 | 25 | | 0.649073 |
| 7 2 | 2 1 | 26 | | -0.224195 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.053166 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.053166 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.194797
Printed all double excitations greater than 0.045324
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.6141 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0617 %
Double Excitation Contribution : 3.9383 %
||T1||/||T2|| : 4.9388
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 | 41 | | 0.649274 |
| 6 3 | 2 1 | 42 | | -0.237664 |
| 7 2 | 1 1 | 25 | | -0.649274 |
| 7 2 | 2 1 | 26 | | 0.237664 |
+-----------------------------------------------------------------------------+
| 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | -0.041130 |
| 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | 0.041130 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.196022
Printed all double excitations greater than 0.039690
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.3068 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8088 %
Double Excitation Contribution : 5.1912 %
||T1||/||T2|| : 4.2736
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 2 | 65 | | 0.969480 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 17 12 1 1 | 17 36 | 5967 | -0.052121 |
| 1 2 5 3 | 1 3 1 1 | 117 42 | 7087 | -0.052121 |
| 1 8 5 5 | 24 5 2 1 | 167 59 | 10027 | 0.053500 |
| 6 7 1 5 | 13 3 1 2 | 13 99 | 23085 | 0.046840 |
| 7 6 1 5 | 13 3 1 2 | 13 99 | 35853 | 0.046840 |
| 8 5 1 5 | 7 11 2 2 | 15 150 | 48179 | 0.062865 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.194740
Printed all double excitations greater than 0.045569
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.904552
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.903053 24.573326
2 0.904562 24.614372
Converged root to diff. -0.000010 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -106.499043611587169
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.5733 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8902 %
Double Excitation Contribution : 5.1098 %
||T1||/||T2|| : 4.3093
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 | 41 | | 0.649175 |
| 6 3 | 2 1 | 42 | | -0.224189 |
| 7 2 | 1 1 | 25 | | 0.649175 |
| 7 2 | 2 1 | 26 | | -0.224189 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.052899 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.052899 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.194823
Printed all double excitations greater than 0.045210
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.6144 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0785 %
Double Excitation Contribution : 3.9215 %
||T1||/||T2|| : 4.9498
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 | 41 | | 0.649343 |
| 6 3 | 2 1 | 42 | | -0.237651 |
| 7 2 | 1 1 | 25 | | -0.649343 |
| 7 2 | 2 1 | 26 | | 0.237651 |
+-----------------------------------------------------------------------------+
| 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | -0.040904 |
| 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | 0.040904 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.196039
Printed all double excitations greater than 0.039606
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.903053
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.903053 24.573315
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -106.500552404132094
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.5733 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8902 %
Double Excitation Contribution : 5.1098 %
||T1||/||T2|| : 4.3093
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 | 41 | | 0.649175 |
| 6 3 | 2 1 | 42 | | -0.224189 |
| 7 2 | 1 1 | 25 | | 0.649175 |
| 7 2 | 2 1 | 26 | | -0.224189 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.052899 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.052899 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.194823
Printed all double excitations greater than 0.045210
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 98992
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.959144
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8796314379 23.9359890212
2 0.9012265571 24.5236221068
3 0.9579825051 26.0680300130
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -106.523973717282686
@@ 8 2 -106.502378598081933
@@ 8 3 -106.445622650120768
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.9360 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8810 %
Double Excitation Contribution (+/-): 0.2814 % / 0.8376 %
||T1||/||T2|| : 9.4002
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 2 | 65 | | -0.234777 |
| 6 3 | 1 1 | 41 | | 0.622780 |
| 6 3 | 2 1 | 42 | | -0.270132 |
| 7 2 | 1 1 | 25 | | 0.622780 |
| 7 2 | 2 1 | 26 | | -0.270132 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 17 12 1 1 | 17 36 | (-) 5967 | 0.006427 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.009734 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | 0.004489 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.007712 |
| 1 2 5 3 | 1 3 1 1 | 117 42 | (-) 7087 | 0.006427 |
| 1 8 5 5 | 24 5 2 1 | 167 59 | (-) 10027 | -0.004440 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | 0.006815 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | -0.007285 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | -0.005239 |
| 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | -0.006524 |
| 6 3 1 1 | 2 3 3 3 | 34 33 | (-) 15582 | 0.010613 |
| 6 3 1 1 | 15 4 2 3 | 31 34 | (-) 15693 | -0.005741 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.005188 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.009982 |
| 5 3 2 1 | 19 2 1 2 | 67 17 | (-) 13791 | 0.004636 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | 0.004579 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | -0.012220 |
| 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | -0.009942 |
| 2 4 5 2 | 6 8 2 1 | 105 53 | (+) 17933 | 0.004966 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.005546 |
| 5 1 2 3 | 12 23 1 1 | 60 76 | (-) 20510 | -0.004380 |
| 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | 0.004307 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | 0.005239 |
| 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | 0.006524 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | 0.006815 |
| 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.007285 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | 0.004579 |
| 7 2 1 1 | 2 3 3 3 | 34 33 | (-) 28350 | 0.010613 |
| 7 2 1 1 | 15 4 2 3 | 31 34 | (-) 28461 | -0.005741 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.005188 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.009982 |
| 5 2 3 1 | 11 2 1 2 | 67 17 | (-) 26559 | 0.004636 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.005546 |
| 7 1 1 2 | 2 4 1 1 | 2 49 | (-) 30142 | -0.004380 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | -0.012220 |
| 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | -0.009942 |
| 3 1 5 2 | 5 16 1 1 | 89 61 | (+) 31597 | 0.004966 |
| 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | 0.004307 |
| 8 1 1 1 | 7 3 1 3 | 7 57 | (+) 41475 | 0.005233 |
| 8 1 1 1 | 7 3 1 3 | 7 57 | (-) 41475 | -0.004638 |
| 8 1 1 1 | 2 3 2 3 | 10 57 | (-) 41478 | 0.004386 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.013348 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | 0.008475 |
| 8 1 1 1 | 3 4 1 3 | 3 58 | (-) 41543 | 0.007179 |
| 7 1 2 1 | 7 3 1 3 | 31 57 | (+) 41499 | 0.015432 |
| 7 1 2 1 | 7 3 1 3 | 31 57 | (-) 41499 | -0.018915 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | (+) 41500 | 0.006693 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | -0.009469 |
| 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | 0.005254 |
| 7 1 2 1 | 10 3 1 3 | 34 57 | (+) 41502 | -0.007149 |
| 7 1 2 1 | 10 3 1 3 | 34 57 | (-) 41502 | 0.009659 |
| 7 1 2 1 | 11 3 1 3 | 35 57 | (+) 41503 | 0.008167 |
| 7 1 2 1 | 11 3 1 3 | 35 57 | (-) 41503 | -0.009534 |
| 7 1 2 1 | 12 3 1 3 | 36 57 | (+) 41504 | -0.004236 |
| 7 1 2 1 | 12 3 1 3 | 36 57 | (-) 41504 | 0.006674 |
| 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | -0.017201 |
| 6 1 3 1 | 5 4 1 3 | 45 58 | (-) 41585 | 0.006978 |
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | -0.012772 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | 0.004319 |
| 6 1 3 1 | 9 4 1 3 | 49 58 | (-) 41589 | 0.007152 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.015656 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | 0.009995 |
| 4 1 5 1 | 4 3 1 3 | 60 57 | (-) 41528 | 0.007638 |
| 4 1 5 1 | 6 3 1 3 | 62 57 | (-) 41530 | -0.004648 |
| 8 2 1 2 | 7 13 2 1 | 15 94 | (+) 44147 | 0.005233 |
| 8 2 1 2 | 7 13 2 1 | 15 94 | (-) 44147 | -0.004638 |
| 8 2 1 2 | 2 13 3 1 | 18 94 | (-) 44150 | -0.004386 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.015656 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | 0.009995 |
| 8 2 1 2 | 3 14 2 1 | 11 95 | (-) 44215 | 0.007638 |
| 8 2 1 2 | 5 14 2 1 | 13 95 | (-) 44217 | -0.004648 |
| 7 2 2 2 | 15 13 1 1 | 39 94 | (+) 44171 | 0.015432 |
| 7 2 2 2 | 15 13 1 1 | 39 94 | (-) 44171 | -0.018915 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | (+) 44172 | 0.006693 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | -0.009469 |
| 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | -0.005254 |
| 6 2 3 2 | 2 13 1 1 | 42 94 | (+) 44174 | -0.007149 |
| 6 2 3 2 | 2 13 1 1 | 42 94 | (-) 44174 | 0.009659 |
| 6 2 3 2 | 3 13 1 1 | 43 94 | (+) 44175 | 0.008167 |
| 6 2 3 2 | 3 13 1 1 | 43 94 | (-) 44175 | -0.009534 |
| 6 2 3 2 | 4 13 1 1 | 44 94 | (+) 44176 | -0.004236 |
| 6 2 3 2 | 4 13 1 1 | 44 94 | (-) 44176 | 0.006674 |
| 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | -0.017201 |
| 6 2 3 2 | 13 14 1 1 | 53 95 | (-) 44257 | 0.006978 |
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | -0.012772 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | -0.004319 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.009734 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.013348 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | -0.004489 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | 0.008475 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | -0.007712 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | (-) 44200 | 0.007179 |
| 4 2 5 2 | 1 14 1 1 | 57 95 | (-) 44261 | 0.007152 |
| 8 5 1 5 | 7 11 2 2 | 15 150 | (-) 48179 | 0.007029 |
| 7 5 2 5 | 4 12 1 2 | 28 151 | (-) 48264 | 0.004800 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.198878
Printed all double excitations greater than 0.004231
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.5236 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3342 %
Double Excitation Contribution (+/-): 0.3474 % / 1.3184 %
||T1||/||T2|| : 7.6831
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 | 41 | | -0.655426 |
| 6 3 | 2 1 | 42 | | 0.244166 |
| 7 2 | 1 1 | 25 | | 0.655426 |
| 7 2 | 2 1 | 26 | | -0.244166 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | 0.027993 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.027993 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.198327
Printed all double excitations greater than 0.025813
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.0680 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4674 %
Double Excitation Contribution (+/-): 0.1933 % / 1.3393 %
||T1||/||T2|| : 8.0156
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 2 | 65 | | 0.959027 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 17 12 1 1 | 17 36 | (-) 5967 | -0.026115 |
| 1 2 5 3 | 1 3 1 1 | 117 42 | (-) 7087 | -0.026115 |
| 8 5 1 5 | 7 11 2 2 | 15 150 | (-) 48179 | -0.032212 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9603
Printed all single excitations greater than 0.198462
Printed all double excitations greater than 0.024759
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.957983
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.879629 23.935933
2 0.901225 24.523568
3 0.957981 26.067994
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -106.445623964706883
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.9359 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8810 %
Double Excitation Contribution (+/-): 0.2814 % / 0.8376 %
||T1||/||T2|| : 9.4002
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 2 | 65 | | -0.234775 |
| 6 3 | 1 1 | 41 | | 0.622781 |
| 6 3 | 2 1 | 42 | | -0.270133 |
| 7 2 | 1 1 | 25 | | 0.622781 |
| 7 2 | 2 1 | 26 | | -0.270133 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 17 12 1 1 | 17 36 | (-) 5967 | 0.006426 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.009734 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | 0.004489 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.007712 |
| 1 2 5 3 | 1 3 1 1 | 117 42 | (-) 7087 | 0.006426 |
| 1 8 5 5 | 24 5 2 1 | 167 59 | (-) 10027 | -0.004440 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | 0.006815 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | -0.007285 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | -0.005239 |
| 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | -0.006524 |
| 6 3 1 1 | 2 3 3 3 | 34 33 | (-) 15582 | 0.010613 |
| 6 3 1 1 | 15 4 2 3 | 31 34 | (-) 15693 | -0.005741 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.005188 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.009982 |
| 5 3 2 1 | 19 2 1 2 | 67 17 | (-) 13791 | 0.004636 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | 0.004579 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | -0.012220 |
| 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | -0.009942 |
| 2 4 5 2 | 6 8 2 1 | 105 53 | (+) 17933 | 0.004966 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.005546 |
| 5 1 2 3 | 12 23 1 1 | 60 76 | (-) 20510 | -0.004380 |
| 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | 0.004307 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | 0.005239 |
| 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | 0.006524 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | 0.006815 |
| 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.007285 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | 0.004579 |
| 7 2 1 1 | 2 3 3 3 | 34 33 | (-) 28350 | 0.010613 |
| 7 2 1 1 | 15 4 2 3 | 31 34 | (-) 28461 | -0.005741 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.005188 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.009982 |
| 5 2 3 1 | 11 2 1 2 | 67 17 | (-) 26559 | 0.004636 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.005546 |
| 7 1 1 2 | 2 4 1 1 | 2 49 | (-) 30142 | -0.004380 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | -0.012220 |
| 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | -0.009942 |
| 3 1 5 2 | 5 16 1 1 | 89 61 | (+) 31597 | 0.004966 |
| 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | 0.004307 |
| 8 1 1 1 | 7 3 1 3 | 7 57 | (+) 41475 | 0.005233 |
| 8 1 1 1 | 7 3 1 3 | 7 57 | (-) 41475 | -0.004638 |
| 8 1 1 1 | 2 3 2 3 | 10 57 | (-) 41478 | 0.004386 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.013348 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | 0.008475 |
| 8 1 1 1 | 3 4 1 3 | 3 58 | (-) 41543 | 0.007179 |
| 7 1 2 1 | 7 3 1 3 | 31 57 | (+) 41499 | 0.015432 |
| 7 1 2 1 | 7 3 1 3 | 31 57 | (-) 41499 | -0.018915 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | (+) 41500 | 0.006693 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | -0.009469 |
| 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | 0.005254 |
| 7 1 2 1 | 10 3 1 3 | 34 57 | (+) 41502 | -0.007149 |
| 7 1 2 1 | 10 3 1 3 | 34 57 | (-) 41502 | 0.009659 |
| 7 1 2 1 | 11 3 1 3 | 35 57 | (+) 41503 | 0.008167 |
| 7 1 2 1 | 11 3 1 3 | 35 57 | (-) 41503 | -0.009534 |
| 7 1 2 1 | 12 3 1 3 | 36 57 | (+) 41504 | -0.004236 |
| 7 1 2 1 | 12 3 1 3 | 36 57 | (-) 41504 | 0.006674 |
| 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | -0.017201 |
| 6 1 3 1 | 5 4 1 3 | 45 58 | (-) 41585 | 0.006978 |
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | -0.012772 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | 0.004319 |
| 6 1 3 1 | 9 4 1 3 | 49 58 | (-) 41589 | 0.007152 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.015656 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | 0.009995 |
| 4 1 5 1 | 4 3 1 3 | 60 57 | (-) 41528 | 0.007638 |
| 4 1 5 1 | 6 3 1 3 | 62 57 | (-) 41530 | -0.004648 |
| 8 2 1 2 | 7 13 2 1 | 15 94 | (+) 44147 | 0.005233 |
| 8 2 1 2 | 7 13 2 1 | 15 94 | (-) 44147 | -0.004638 |
| 8 2 1 2 | 2 13 3 1 | 18 94 | (-) 44150 | -0.004386 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.015656 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | 0.009995 |
| 8 2 1 2 | 3 14 2 1 | 11 95 | (-) 44215 | 0.007638 |
| 8 2 1 2 | 5 14 2 1 | 13 95 | (-) 44217 | -0.004648 |
| 7 2 2 2 | 15 13 1 1 | 39 94 | (+) 44171 | 0.015432 |
| 7 2 2 2 | 15 13 1 1 | 39 94 | (-) 44171 | -0.018915 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | (+) 44172 | 0.006693 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | -0.009469 |
| 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | -0.005254 |
| 6 2 3 2 | 2 13 1 1 | 42 94 | (+) 44174 | -0.007149 |
| 6 2 3 2 | 2 13 1 1 | 42 94 | (-) 44174 | 0.009659 |
| 6 2 3 2 | 3 13 1 1 | 43 94 | (+) 44175 | 0.008167 |
| 6 2 3 2 | 3 13 1 1 | 43 94 | (-) 44175 | -0.009534 |
| 6 2 3 2 | 4 13 1 1 | 44 94 | (+) 44176 | -0.004236 |
| 6 2 3 2 | 4 13 1 1 | 44 94 | (-) 44176 | 0.006674 |
| 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | -0.017201 |
| 6 2 3 2 | 13 14 1 1 | 53 95 | (-) 44257 | 0.006978 |
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | -0.012772 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | -0.004319 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.009734 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.013348 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | -0.004489 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | 0.008475 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | -0.007712 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | (-) 44200 | 0.007179 |
| 4 2 5 2 | 1 14 1 1 | 57 95 | (-) 44261 | 0.007152 |
| 8 5 1 5 | 7 11 2 2 | 15 150 | (-) 48179 | 0.007029 |
| 7 5 2 5 | 4 12 1 2 | 28 151 | (-) 48264 | 0.004800 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.198878
Printed all double excitations greater than 0.004231
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.5236 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3342 %
Double Excitation Contribution (+/-): 0.3474 % / 1.3184 %
||T1||/||T2|| : 7.6831
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 | 41 | | -0.655426 |
| 6 3 | 2 1 | 42 | | 0.244166 |
| 7 2 | 1 1 | 25 | | 0.655426 |
| 7 2 | 2 1 | 26 | | -0.244166 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | 0.027993 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.027993 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.198327
Printed all double excitations greater than 0.025813
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.0680 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4674 %
Double Excitation Contribution (+/-): 0.1933 % / 1.3393 %
||T1||/||T2|| : 8.0156
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 2 | 65 | | 0.959027 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 17 12 1 1 | 17 36 | (-) 5967 | -0.026115 |
| 1 2 5 3 | 1 3 1 1 | 117 42 | (-) 7087 | -0.026115 |
| 8 5 1 5 | 7 11 2 2 | 15 150 | (-) 48179 | -0.032212 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9603
Printed all single excitations greater than 0.198462
Printed all double excitations greater than 0.024759
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.901225
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.879622 23.935731
2 0.901255 24.524401
Converged root to diff. -0.000031 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -106.502349971447273
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.9357 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8857 %
Double Excitation Contribution (+/-): 0.2799 % / 0.8344 %
||T1||/||T2|| : 9.4203
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 2 | 65 | | -0.234782 |
| 6 3 | 1 1 | 41 | | 0.622813 |
| 6 3 | 2 1 | 42 | | -0.270101 |
| 7 2 | 1 1 | 25 | | 0.622813 |
| 7 2 | 2 1 | 26 | | -0.270101 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 17 12 1 1 | 17 36 | (-) 5967 | 0.006419 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.009691 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | 0.004483 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.007703 |
| 1 2 5 3 | 1 3 1 1 | 117 42 | (-) 7087 | 0.006419 |
| 1 8 5 5 | 24 5 2 1 | 167 59 | (-) 10027 | -0.004429 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | 0.006807 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | -0.007283 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | -0.005233 |
| 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | -0.006522 |
| 6 3 1 1 | 2 3 3 3 | 34 33 | (-) 15582 | 0.010593 |
| 6 3 1 1 | 15 4 2 3 | 31 34 | (-) 15693 | -0.005723 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.005178 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.009973 |
| 5 3 2 1 | 19 2 1 2 | 67 17 | (-) 13791 | 0.004634 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | 0.004572 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | -0.012152 |
| 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | -0.009923 |
| 2 4 5 2 | 6 8 2 1 | 105 53 | (+) 17933 | 0.004966 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.005537 |
| 5 1 2 3 | 12 23 1 1 | 60 76 | (-) 20510 | -0.004375 |
| 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | 0.004300 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | 0.005233 |
| 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | 0.006522 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | 0.006807 |
| 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.007283 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | 0.004572 |
| 7 2 1 1 | 2 3 3 3 | 34 33 | (-) 28350 | 0.010593 |
| 7 2 1 1 | 15 4 2 3 | 31 34 | (-) 28461 | -0.005723 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.005178 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.009973 |
| 5 2 3 1 | 11 2 1 2 | 67 17 | (-) 26559 | 0.004634 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.005537 |
| 7 1 1 2 | 2 4 1 1 | 2 49 | (-) 30142 | -0.004375 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | -0.012152 |
| 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | -0.009923 |
| 3 1 5 2 | 5 16 1 1 | 89 61 | (+) 31597 | 0.004966 |
| 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | 0.004300 |
| 8 1 1 1 | 7 3 1 3 | 7 57 | (+) 41475 | 0.005227 |
| 8 1 1 1 | 7 3 1 3 | 7 57 | (-) 41475 | -0.004633 |
| 8 1 1 1 | 2 3 2 3 | 10 57 | (-) 41478 | 0.004384 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.013298 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | 0.008464 |
| 8 1 1 1 | 3 4 1 3 | 3 58 | (-) 41543 | 0.007170 |
| 7 1 2 1 | 7 3 1 3 | 31 57 | (+) 41499 | 0.015345 |
| 7 1 2 1 | 7 3 1 3 | 31 57 | (-) 41499 | -0.018825 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | (+) 41500 | 0.006659 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | -0.009428 |
| 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | 0.005246 |
| 7 1 2 1 | 10 3 1 3 | 34 57 | (+) 41502 | -0.007135 |
| 7 1 2 1 | 10 3 1 3 | 34 57 | (-) 41502 | 0.009642 |
| 7 1 2 1 | 11 3 1 3 | 35 57 | (+) 41503 | 0.008155 |
| 7 1 2 1 | 11 3 1 3 | 35 57 | (-) 41503 | -0.009522 |
| 7 1 2 1 | 12 3 1 3 | 36 57 | (+) 41504 | -0.004235 |
| 7 1 2 1 | 12 3 1 3 | 36 57 | (-) 41504 | 0.006672 |
| 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | -0.017119 |
| 6 1 3 1 | 5 4 1 3 | 45 58 | (-) 41585 | 0.006958 |
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | -0.012751 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | 0.004313 |
| 6 1 3 1 | 9 4 1 3 | 49 58 | (-) 41589 | 0.007151 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.015604 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | 0.009984 |
| 4 1 5 1 | 4 3 1 3 | 60 57 | (-) 41528 | 0.007631 |
| 4 1 5 1 | 6 3 1 3 | 62 57 | (-) 41530 | -0.004649 |
| 8 2 1 2 | 7 13 2 1 | 15 94 | (+) 44147 | 0.005227 |
| 8 2 1 2 | 7 13 2 1 | 15 94 | (-) 44147 | -0.004633 |
| 8 2 1 2 | 2 13 3 1 | 18 94 | (-) 44150 | -0.004384 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.015604 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | 0.009984 |
| 8 2 1 2 | 3 14 2 1 | 11 95 | (-) 44215 | 0.007631 |
| 8 2 1 2 | 5 14 2 1 | 13 95 | (-) 44217 | -0.004649 |
| 7 2 2 2 | 15 13 1 1 | 39 94 | (+) 44171 | 0.015345 |
| 7 2 2 2 | 15 13 1 1 | 39 94 | (-) 44171 | -0.018825 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | (+) 44172 | 0.006659 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | -0.009428 |
| 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | -0.005246 |
| 6 2 3 2 | 2 13 1 1 | 42 94 | (+) 44174 | -0.007135 |
| 6 2 3 2 | 2 13 1 1 | 42 94 | (-) 44174 | 0.009642 |
| 6 2 3 2 | 3 13 1 1 | 43 94 | (+) 44175 | 0.008155 |
| 6 2 3 2 | 3 13 1 1 | 43 94 | (-) 44175 | -0.009522 |
| 6 2 3 2 | 4 13 1 1 | 44 94 | (+) 44176 | -0.004235 |
| 6 2 3 2 | 4 13 1 1 | 44 94 | (-) 44176 | 0.006672 |
| 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | -0.017119 |
| 6 2 3 2 | 13 14 1 1 | 53 95 | (-) 44257 | 0.006958 |
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | -0.012751 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | -0.004313 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.009691 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.013298 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | -0.004483 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | 0.008464 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | -0.007703 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | (-) 44200 | 0.007170 |
| 4 2 5 2 | 1 14 1 1 | 57 95 | (-) 44261 | 0.007151 |
| 8 5 1 5 | 7 11 2 2 | 15 150 | (-) 48179 | 0.007012 |
| 7 5 2 5 | 4 12 1 2 | 28 151 | (-) 48264 | 0.004789 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.198883
Printed all double excitations greater than 0.004222
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.5244 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3421 %
Double Excitation Contribution (+/-): 0.3454 % / 1.3125 %
||T1||/||T2|| : 7.7019
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 | 41 | | -0.655466 |
| 6 3 | 2 1 | 42 | | 0.244140 |
| 7 2 | 1 1 | 25 | | 0.655466 |
| 7 2 | 2 1 | 26 | | -0.244140 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | 0.027879 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.027879 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.198335
Printed all double excitations greater than 0.025752
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.879622
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.879621 23.935718
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -106.523983671612086
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.9357 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8873 %
Double Excitation Contribution (+/-): 0.2794 % / 0.8333 %
||T1||/||T2|| : 9.4271
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 2 | 65 | | -0.234787 |
| 6 3 | 1 1 | 41 | | 0.622824 |
| 6 3 | 2 1 | 42 | | -0.270088 |
| 7 2 | 1 1 | 25 | | 0.622824 |
| 7 2 | 2 1 | 26 | | -0.270088 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 17 12 1 1 | 17 36 | (-) 5967 | 0.006416 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.009678 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | 0.004479 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.007697 |
| 1 2 5 3 | 1 3 1 1 | 117 42 | (-) 7087 | 0.006416 |
| 1 8 5 5 | 24 5 2 1 | 167 59 | (-) 10027 | -0.004426 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | 0.006803 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | -0.007282 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | -0.005228 |
| 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | -0.006521 |
| 6 3 1 1 | 2 3 3 3 | 34 33 | (-) 15582 | 0.010586 |
| 6 3 1 1 | 15 4 2 3 | 31 34 | (-) 15693 | -0.005718 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.005175 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.009970 |
| 5 3 2 1 | 19 2 1 2 | 67 17 | (-) 13791 | 0.004633 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | 0.004569 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | -0.012133 |
| 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | -0.009916 |
| 2 4 5 2 | 6 8 2 1 | 105 53 | (+) 17933 | 0.004964 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.005534 |
| 5 1 2 3 | 12 23 1 1 | 60 76 | (-) 20510 | -0.004374 |
| 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | 0.004298 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | 0.005228 |
| 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | 0.006521 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | 0.006803 |
| 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.007282 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | 0.004569 |
| 7 2 1 1 | 2 3 3 3 | 34 33 | (-) 28350 | 0.010586 |
| 7 2 1 1 | 15 4 2 3 | 31 34 | (-) 28461 | -0.005718 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.005175 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.009970 |
| 5 2 3 1 | 11 2 1 2 | 67 17 | (-) 26559 | 0.004633 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.005534 |
| 7 1 1 2 | 2 4 1 1 | 2 49 | (-) 30142 | -0.004374 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | -0.012133 |
| 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | -0.009916 |
| 3 1 5 2 | 5 16 1 1 | 89 61 | (+) 31597 | 0.004964 |
| 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | 0.004298 |
| 8 1 1 1 | 7 3 1 3 | 7 57 | (+) 41475 | 0.005222 |
| 8 1 1 1 | 7 3 1 3 | 7 57 | (-) 41475 | -0.004629 |
| 8 1 1 1 | 2 3 2 3 | 10 57 | (-) 41478 | 0.004383 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.013282 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | 0.008458 |
| 8 1 1 1 | 3 4 1 3 | 3 58 | (-) 41543 | 0.007166 |
| 7 1 2 1 | 7 3 1 3 | 31 57 | (+) 41499 | 0.015321 |
| 7 1 2 1 | 7 3 1 3 | 31 57 | (-) 41499 | -0.018799 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | (+) 41500 | 0.006649 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | -0.009415 |
| 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | 0.005243 |
| 7 1 2 1 | 10 3 1 3 | 34 57 | (+) 41502 | -0.007130 |
| 7 1 2 1 | 10 3 1 3 | 34 57 | (-) 41502 | 0.009635 |
| 7 1 2 1 | 11 3 1 3 | 35 57 | (+) 41503 | 0.008150 |
| 7 1 2 1 | 11 3 1 3 | 35 57 | (-) 41503 | -0.009517 |
| 7 1 2 1 | 12 3 1 3 | 36 57 | (+) 41504 | -0.004233 |
| 7 1 2 1 | 12 3 1 3 | 36 57 | (-) 41504 | 0.006670 |
| 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | -0.017096 |
| 6 1 3 1 | 5 4 1 3 | 45 58 | (-) 41585 | 0.006952 |
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | -0.012743 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | 0.004311 |
| 6 1 3 1 | 9 4 1 3 | 49 58 | (-) 41589 | 0.007149 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.015585 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | 0.009978 |
| 4 1 5 1 | 4 3 1 3 | 60 57 | (-) 41528 | 0.007627 |
| 4 1 5 1 | 6 3 1 3 | 62 57 | (-) 41530 | -0.004647 |
| 8 2 1 2 | 7 13 2 1 | 15 94 | (+) 44147 | 0.005222 |
| 8 2 1 2 | 7 13 2 1 | 15 94 | (-) 44147 | -0.004629 |
| 8 2 1 2 | 2 13 3 1 | 18 94 | (-) 44150 | -0.004383 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.015585 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | 0.009978 |
| 8 2 1 2 | 3 14 2 1 | 11 95 | (-) 44215 | 0.007627 |
| 8 2 1 2 | 5 14 2 1 | 13 95 | (-) 44217 | -0.004647 |
| 7 2 2 2 | 15 13 1 1 | 39 94 | (+) 44171 | 0.015321 |
| 7 2 2 2 | 15 13 1 1 | 39 94 | (-) 44171 | -0.018799 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | (+) 44172 | 0.006649 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | -0.009415 |
| 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | -0.005243 |
| 6 2 3 2 | 2 13 1 1 | 42 94 | (+) 44174 | -0.007130 |
| 6 2 3 2 | 2 13 1 1 | 42 94 | (-) 44174 | 0.009635 |
| 6 2 3 2 | 3 13 1 1 | 43 94 | (+) 44175 | 0.008150 |
| 6 2 3 2 | 3 13 1 1 | 43 94 | (-) 44175 | -0.009517 |
| 6 2 3 2 | 4 13 1 1 | 44 94 | (+) 44176 | -0.004233 |
| 6 2 3 2 | 4 13 1 1 | 44 94 | (-) 44176 | 0.006670 |
| 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | -0.017096 |
| 6 2 3 2 | 13 14 1 1 | 53 95 | (-) 44257 | 0.006952 |
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | -0.012743 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | -0.004311 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.009678 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.013282 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | -0.004479 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | 0.008458 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | -0.007697 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | (-) 44200 | 0.007166 |
| 4 2 5 2 | 1 14 1 1 | 57 95 | (-) 44261 | 0.007149 |
| 8 5 1 5 | 7 11 2 2 | 15 150 | (-) 48179 | 0.007008 |
| 7 5 2 5 | 4 12 1 2 | 28 151 | (-) 48264 | 0.004786 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.198884
Printed all double excitations greater than 0.004219
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -106.9604753446
Total MP2 energy: -107.3815382659
Total CC2 energy: -107.3827772002
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.6083287 | 16.55347 | 133512.714 | 96.75 |
| ^1Ag | 2 | 0.6363069 | 17.31479 | 139653.222 | 96.20 |
| ^1Ag | 3 | 0.7276843 | 19.80130 | 159708.239 | 95.71 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.5467830 | 14.87872 | 120005.000 | 99.37 |
| ^3Ag | 2 | 0.6166201 | 16.77909 | 135332.458 | 98.60 |
| ^3Ag | 3 | 0.7150764 | 19.45822 | 156941.120 | 98.65 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.6113214 | 16.63490 | 134169.538 | 96.44 |
| ^1B3u | 2 | 0.6230525 | 16.95412 | 136744.213 | 96.39 |
| ^1B3u | 3 | 0.9091479 | 24.73917 | 199534.896 | 96.52 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.5441106 | 14.80600 | 119418.469 | 99.29 |
| ^3B3u | 2 | 0.6129492 | 16.67919 | 134526.788 | 98.76 |
| ^3B3u | 3 | 0.8806904 | 23.96481 | 193289.210 | 99.00 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.6113214 | 16.63490 | 134169.538 | 96.44 |
| ^1B2u | 2 | 0.6230525 | 16.95412 | 136744.213 | 96.39 |
| ^1B2u | 3 | 0.9091479 | 24.73917 | 199534.896 | 96.52 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.5441106 | 14.80600 | 119418.469 | 99.29 |
| ^3B2u | 2 | 0.6129492 | 16.67919 | 134526.788 | 98.76 |
| ^3B2u | 3 | 0.8806904 | 23.96481 | 193289.210 | 99.00 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.9141978 | 24.87659 | 200643.231 | 96.56 |
| ^1B1g | 2 | 0.9188532 | 25.00327 | 201664.964 | 96.60 |
| ^1B1g | 3 | 1.0089686 | 27.45543 | 221443.004 | 96.50 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.9056733 | 24.64462 | 198772.308 | 98.87 |
| ^3B1g | 2 | 0.9198885 | 25.03144 | 201892.182 | 98.77 |
| ^3B1g | 3 | 0.9956410 | 27.09277 | 218517.948 | 98.99 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.5821925 | 15.84226 | 127776.490 | 96.60 |
| ^1B1u | 2 | 0.6266704 | 17.05257 | 137538.254 | 95.75 |
| ^1B1u | 3 | 0.6967325 | 18.95906 | 152915.101 | 96.26 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.5388321 | 14.66237 | 118259.972 | 99.38 |
| ^3B1u | 2 | 0.6211460 | 16.90224 | 136325.780 | 98.71 |
| ^3B1u | 3 | 0.6878595 | 18.71761 | 150967.714 | 98.77 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.5754382 | 15.65847 | 126294.093 | 96.70 |
| ^1B2g | 2 | 0.6292738 | 17.12341 | 138109.639 | 96.38 |
| ^1B2g | 3 | 0.9390407 | 25.55260 | 206095.615 | 95.97 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.5639486 | 15.34582 | 123772.402 | 99.19 |
| ^3B2g | 2 | 0.5995130 | 16.31358 | 131577.901 | 98.94 |
| ^3B2g | 3 | 0.9140496 | 24.87256 | 200610.701 | 98.79 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.5754382 | 15.65847 | 126294.093 | 96.70 |
| ^1B3g | 2 | 0.6292738 | 17.12341 | 138109.639 | 96.38 |
| ^1B3g | 3 | 0.9390407 | 25.55260 | 206095.615 | 95.97 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.5639486 | 15.34582 | 123772.402 | 99.19 |
| ^3B3g | 2 | 0.5995130 | 16.31358 | 131577.901 | 98.94 |
| ^3B3g | 3 | 0.9140496 | 24.87256 | 200610.701 | 98.79 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.9081545 | 24.71214 | 199316.871 | 97.18 |
| ^1Au | 2 | 0.9097522 | 24.75562 | 199667.521 | 96.94 |
| ^1Au | 3 | 0.9727568 | 26.47006 | 213495.442 | 97.14 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.8824580 | 24.01290 | 193677.151 | 99.16 |
| ^3Au | 2 | 0.9087488 | 24.72831 | 199447.317 | 98.95 |
| ^3Au | 3 | 0.9648028 | 26.25362 | 211749.746 | 99.18 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -106.7744485079
2 ^1Ag -106.7464702976
3 ^1Ag -106.6550929136
1 ^3Ag -106.8359941815
2 ^3Ag -106.7661571439
3 ^3Ag -106.6677008378
1 ^1B3u -106.7714558002
2 ^1B3u -106.7597247140
3 ^1B3u -106.4736293125
1 ^3B3u -106.8386666136
2 ^3B3u -106.7698280464
3 ^3B3u -106.5020867522
1 ^1B2u -106.7714558002
2 ^1B2u -106.7597247140
3 ^1B2u -106.4736293125
1 ^3B2u -106.8386666136
2 ^3B2u -106.7698280464
3 ^3B2u -106.5020867522
1 ^1B1g -106.4685793667
2 ^1B1g -106.4639240049
3 ^1B1g -106.3738086273
1 ^3B1g -106.4771039158
2 ^3B1g -106.4628887244
3 ^3B1g -106.3871361620
1 ^1B1u -106.8005846675
2 ^1B1u -106.7561067982
3 ^1B1u -106.6860447271
1 ^3B1u -106.8439451148
2 ^3B1u -106.7616312377
3 ^3B1u -106.6949176751
1 ^1B2g -106.8073389664
2 ^1B2g -106.7535033754
3 ^1B2g -106.4437364755
1 ^3B2g -106.8188286343
2 ^3B2g -106.7832641670
3 ^3B2g -106.4687275839
1 ^1B3g -106.8073389664
2 ^1B3g -106.7535033754
3 ^1B3g -106.4437364755
1 ^3B3g -106.8188286343
2 ^3B3g -106.7832641670
3 ^3B3g -106.4687275839
1 ^1Au -106.4746227072
2 ^1Au -106.4730250284
3 ^1Au -106.4100203828
1 ^3Au -106.5003191633
2 ^3Au -106.4740283512
3 ^3Au -106.4179743601
Total SCF energy: -106.9604753446
Total RSTAR energy: -107.3827772002
Total CCSD energy: -107.3934160470
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.6098435 | 16.59469 | 133845.172 | 96.21 |
| ^1Ag | 2 | 0.6383676 | 17.37087 | 140105.496 | 95.72 |
| ^1Ag | 3 | 0.7309282 | 19.88957 | 160420.204 | 95.38 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.5459990 | 14.85739 | 119832.924 | 99.27 |
| ^3Ag | 2 | 0.6197595 | 16.86451 | 136021.484 | 98.57 |
| ^3Ag | 3 | 0.7175221 | 19.52477 | 157477.887 | 98.61 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.6098965 | 16.59613 | 133856.802 | 95.69 |
| ^1B3u | 2 | 0.6243536 | 16.98953 | 137029.781 | 95.89 |
| ^1B3u | 3 | 0.9088471 | 24.73099 | 199468.870 | 95.91 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.5427283 | 14.76839 | 119115.099 | 99.15 |
| ^3B3u | 2 | 0.6130453 | 16.68181 | 134547.894 | 98.66 |
| ^3B3u | 3 | 0.8798446 | 23.94179 | 193103.578 | 98.81 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.6098965 | 16.59613 | 133856.802 | 95.69 |
| ^1B2u | 2 | 0.6243536 | 16.98953 | 137029.781 | 95.89 |
| ^1B2u | 3 | 0.9088471 | 24.73099 | 199468.870 | 95.91 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.5427283 | 14.76839 | 119115.099 | 99.15 |
| ^3B2u | 2 | 0.6130453 | 16.68181 | 134547.894 | 98.66 |
| ^3B2u | 3 | 0.8798446 | 23.94179 | 193103.578 | 98.81 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.9132614 | 24.85111 | 200437.715 | 96.08 |
| ^1B1g | 2 | 0.9173415 | 24.96213 | 201333.182 | 96.02 |
| ^1B1g | 3 | 1.0026371 | 27.28314 | 220053.407 | 95.12 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.9040867 | 24.60145 | 198424.083 | 98.76 |
| ^3B1g | 2 | 0.9184395 | 24.99201 | 201574.172 | 98.67 |
| ^3B1g | 3 | 0.9904474 | 26.95145 | 217378.081 | 98.73 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.5814810 | 15.82290 | 127620.320 | 95.74 |
| ^1B1u | 2 | 0.6295802 | 17.13175 | 138176.879 | 95.36 |
| ^1B1u | 3 | 0.6992096 | 19.02646 | 153458.772 | 95.75 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.5379325 | 14.63789 | 118062.527 | 99.27 |
| ^3B1u | 2 | 0.6231383 | 16.95646 | 136763.043 | 98.68 |
| ^3B1u | 3 | 0.6905522 | 18.79088 | 151558.691 | 98.69 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.5741922 | 15.62456 | 126020.618 | 95.94 |
| ^1B2g | 2 | 0.6299855 | 17.14278 | 138265.836 | 95.84 |
| ^1B2g | 3 | 0.9410470 | 25.60719 | 206535.932 | 95.43 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.5622015 | 15.29828 | 123388.960 | 99.04 |
| ^3B2g | 2 | 0.5993807 | 16.30998 | 131548.854 | 98.82 |
| ^3B2g | 3 | 0.9146542 | 24.88901 | 200743.381 | 98.65 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.5741922 | 15.62456 | 126020.618 | 95.94 |
| ^1B3g | 2 | 0.6299855 | 17.14278 | 138265.836 | 95.84 |
| ^1B3g | 3 | 0.9410470 | 25.60719 | 206535.932 | 95.43 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.5622015 | 15.29828 | 123388.960 | 99.04 |
| ^3B3g | 2 | 0.5993807 | 16.30998 | 131548.854 | 98.82 |
| ^3B3g | 3 | 0.9146542 | 24.88901 | 200743.381 | 98.65 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.9065747 | 24.66915 | 198970.141 | 96.03 |
| ^1Au | 2 | 0.9073548 | 24.69038 | 199141.354 | 96.85 |
| ^1Au | 3 | 0.9677596 | 26.33408 | 212398.676 | 95.90 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.8811137 | 23.97632 | 193382.109 | 99.12 |
| ^3Au | 2 | 0.9048833 | 24.62313 | 198598.932 | 98.74 |
| ^3Au | 3 | 0.9591444 | 26.09965 | 210507.868 | 98.84 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -106.7835725640
2 ^1Ag -106.7550484313
3 ^1Ag -106.6624878086
1 ^3Ag -106.8474170678
2 ^3Ag -106.7736565582
3 ^3Ag -106.6758939924
1 ^1B3u -106.7835195776
2 ^1B3u -106.7690624188
3 ^1B3u -106.4845689939
1 ^3B3u -106.8506877177
2 ^3B3u -106.7803707310
3 ^3B3u -106.5135713989
1 ^1B2u -106.7835195776
2 ^1B2u -106.7690624188
3 ^1B2u -106.4845689939
1 ^3B2u -106.8506877177
2 ^3B2u -106.7803707310
3 ^3B2u -106.5135713989
1 ^1B1g -106.4801546121
2 ^1B1g -106.4760745622
3 ^1B1g -106.3907789418
1 ^3B1g -106.4893293935
2 ^3B1g -106.4749765345
3 ^3B1g -106.4029686222
1 ^1B1u -106.8119350767
2 ^1B1u -106.7638358553
3 ^1B1u -106.6942064299
1 ^3B1u -106.8554835862
2 ^3B1u -106.7702777684
3 ^3B1u -106.7028638324
1 ^1B2g -106.8192238561
2 ^1B2g -106.7634305374
3 ^1B2g -106.4523690893
1 ^3B2g -106.8312145755
2 ^3B2g -106.7940353611
3 ^3B2g -106.4787618947
1 ^1B3g -106.8192238561
2 ^1B3g -106.7634305374
3 ^1B3g -106.4523690893
1 ^3B3g -106.8312145755
2 ^3B3g -106.7940353611
3 ^3B3g -106.4787618947
1 ^1Au -106.4868413695
2 ^1Au -106.4860612677
3 ^1Au -106.4256564631
1 ^3Au -106.5123023166
2 ^3Au -106.4885327222
3 ^3Au -106.4342716194
Total SCF energy: -106.9604753446
Total RSTAR energy: -107.3934160470
Total CC3 energy: -107.4036051552
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.6085178 | 16.55861 | 133554.211 | 95.35 |
| ^1Ag | 2 | 0.6348790 | 17.27594 | 139339.834 | 94.56 |
| ^1Ag | 3 | 0.7277329 | 19.80262 | 159718.913 | 94.08 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.5457669 | 14.85107 | 119781.983 | 99.12 |
| ^3Ag | 2 | 0.6174573 | 16.80187 | 135516.204 | 98.14 |
| ^3Ag | 3 | 0.7149795 | 19.45558 | 156919.851 | 98.20 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.6084000 | 16.55541 | 133528.371 | 94.68 |
| ^1B3u | 2 | 0.6223688 | 16.93552 | 136594.166 | 94.84 |
| ^1B3u | 3 | 0.9046426 | 24.61658 | 198546.094 | 94.65 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.5429201 | 14.77361 | 119157.195 | 98.99 |
| ^3B3u | 2 | 0.6110481 | 16.62746 | 134109.549 | 98.29 |
| ^3B3u | 3 | 0.8780604 | 23.89324 | 192711.978 | 98.40 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.6084000 | 16.55541 | 133528.371 | 94.68 |
| ^1B2u | 2 | 0.6223688 | 16.93552 | 136594.166 | 94.84 |
| ^1B2u | 3 | 0.9046426 | 24.61658 | 198546.094 | 94.65 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.5429201 | 14.77361 | 119157.195 | 98.99 |
| ^3B2u | 2 | 0.6110481 | 16.62746 | 134109.549 | 98.29 |
| ^3B2u | 3 | 0.8780604 | 23.89324 | 192711.978 | 98.40 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.9093026 | 24.74338 | 199568.841 | 94.88 |
| ^1B1g | 2 | 0.9133476 | 24.85345 | 200456.636 | 94.76 |
| ^1B1g | 3 | 0.9993264 | 27.19305 | 219326.783 | 93.32 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.9007047 | 24.50942 | 197681.831 | 98.34 |
| ^3B1g | 2 | 0.9145160 | 24.88524 | 200713.050 | 98.21 |
| ^3B1g | 3 | 0.9885501 | 26.89982 | 216961.670 | 98.36 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.5799000 | 15.77988 | 127273.330 | 94.83 |
| ^1B1u | 2 | 0.6268832 | 17.05836 | 137584.949 | 94.11 |
| ^1B1u | 3 | 0.6975453 | 18.98117 | 153093.487 | 94.64 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.5377999 | 14.63428 | 118033.428 | 99.12 |
| ^3B1u | 2 | 0.6214267 | 16.90988 | 136387.386 | 98.30 |
| ^3B1u | 3 | 0.6890119 | 18.74897 | 151220.630 | 98.34 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.5734431 | 15.60418 | 125856.216 | 95.07 |
| ^1B2g | 2 | 0.6279498 | 17.08738 | 137819.059 | 94.79 |
| ^1B2g | 3 | 0.9363404 | 25.47912 | 205502.964 | 93.87 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.5618902 | 15.28981 | 123320.640 | 98.84 |
| ^3B2g | 2 | 0.5980245 | 16.27307 | 131251.198 | 98.53 |
| ^3B2g | 3 | 0.9111990 | 24.79499 | 199985.067 | 98.14 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.5734431 | 15.60418 | 125856.216 | 95.07 |
| ^1B3g | 2 | 0.6279498 | 17.08738 | 137819.059 | 94.79 |
| ^1B3g | 3 | 0.9363404 | 25.47912 | 205502.964 | 93.87 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.5618902 | 15.28981 | 123320.640 | 98.84 |
| ^3B3g | 2 | 0.5980245 | 16.27307 | 131251.198 | 98.53 |
| ^3B3g | 3 | 0.9111990 | 24.79499 | 199985.067 | 98.14 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.9030528 | 24.57332 | 198197.168 | 94.89 |
| ^1Au | 2 | 0.9045615 | 24.61437 | 198528.310 | 96.08 |
| ^1Au | 3 | 0.9667565 | 26.30678 | 212178.516 | 94.81 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.8796215 | 23.93572 | 193054.599 | 98.89 |
| ^3Au | 2 | 0.9012552 | 24.52440 | 197802.647 | 98.34 |
| ^3Au | 3 | 0.9579812 | 26.06799 | 210252.567 | 98.47 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -106.7950873878
2 ^1Ag -106.7687261510
3 ^1Ag -106.6758722351
1 ^3Ag -106.8578382778
2 ^3Ag -106.7861478899
3 ^3Ag -106.6886257015
1 ^1B3u -106.7952051264
2 ^1B3u -106.7812363338
3 ^1B3u -106.4989625812
1 ^3B3u -106.8606850207
2 ^3B3u -106.7925570828
3 ^3B3u -106.5255447685
1 ^1B2u -106.7952051264
2 ^1B2u -106.7812363338
3 ^1B2u -106.4989625812
1 ^3B2u -106.8606850207
2 ^3B2u -106.7925570828
3 ^3B2u -106.5255447685
1 ^1B1g -106.4943025994
2 ^1B1g -106.4902575102
3 ^1B1g -106.4042787943
1 ^3B1g -106.5029004522
2 ^3B1g -106.4890892019
3 ^3B1g -106.4150550386
1 ^1B1u -106.8237051904
2 ^1B1u -106.7767219974
3 ^1B1u -106.7060598962
1 ^3B1u -106.8658052832
2 ^3B1u -106.7821784945
3 ^3B1u -106.7145932637
1 ^1B2g -106.8301620341
2 ^1B2g -106.7756553111
3 ^1B2g -106.4672647480
1 ^3B2g -106.8417149701
2 ^3B2g -106.8055806875
3 ^3B2g -106.4924061361
1 ^1B3g -106.8301620341
2 ^1B3g -106.7756553111
3 ^1B3g -106.4672647480
1 ^3B3g -106.8417149701
2 ^3B3g -106.8055806875
3 ^3B3g -106.4924061361
1 ^1Au -106.5005524041
2 ^1Au -106.4990436116
3 ^1Au -106.4368486962
1 ^3Au -106.5239836716
2 ^3Au -106.5023499714
3 ^3Au -106.4456239647
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 66318.603 16635.659
Date and time (Linux) : Fri Jan 24 01:02:23 2020
Host name : nazare090.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 18 hours 25 minutes 22 seconds
Total wall time used in DALTON: 4 hours 37 minutes 17 seconds
Date and time (Linux) : Fri Jan 24 01:02:23 2020
Host name : nazare090.cluster
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