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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Jan 22 21:03:05 2020
Host name : nazare077.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/LIF/QZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
2 0
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVQZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=3.0 Atoms=1
Li 0.0000000 0.0000000000 0.000
Charge=9.0 Atoms=1
F 0.00000000 0.0000000000 1.600
*******************************************************************
*********** 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: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 3.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 3 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
Atomic type no. 2
--------------------
Nuclear charge: 9.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 9 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: C(oo,v)
Symmetry Independent Centres
----------------------------
9 : 0.00000000 0.00000000 0.43151503 Isotope 1
3 : 0.00000000 0.00000000 -1.16848497 Isotope 1
The following elements were found: X Y
SYMGRP: Point group information
-------------------------------
@ Full point group is: C(oo,v)
@ Represented as: C2v
@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
* Group multiplication table
| E C2z Oxz Oyz
-----+--------------------
E | E C2z Oxz Oyz
C2z | C2z E Oyz Oxz
Oxz | Oxz Oyz E C2z
Oyz | Oyz Oxz C2z E
* Character table
| E C2z Oxz Oyz
-----+--------------------
A1 | 1 1 1 1
B1 | 1 -1 1 -1
B2 | 1 -1 -1 1
A2 | 1 1 -1 -1
* Direct product table
| A1 B1 B2 A2
-----+--------------------
A1 | A1 B1 B2 A2
B1 | B1 A1 A2 B2
B2 | B2 A2 A1 B1
A2 | A2 B2 B1 A1
Isotopic Masses
---------------
Li 7.016005
F 18.998403
Total mass: 26.014408 amu
Natural abundance: 92.500 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 2
Total number of atoms: 2
Basis set used is "cc-pVQZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
Li 1 3.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
F 1 9.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
----------------------------------------------------------------------
total: 2 12.0000 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
Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.1684849719
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.4315150281
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 Li z 3
2 F z 6
Symmetry B1 ( 2)
3 Li x 1
4 F x 4
Symmetry B2 ( 3)
5 Li y 2
6 F y 5
Interatomic separations (in Angstrom):
--------------------------------------
Li F
------ ------
Li : 0.000000
F : 0.846684 0.000000
Max interatomic separation is 0.8467 Angstrom ( 1.6000 Bohr)
between atoms 2 and 1, "F " and "Li ".
Min YX interatomic separation is 0.8467 Angstrom ( 1.6000 Bohr)
@ WARNING: Number of short HX and YX bond lengths: 0 1
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
@ WARNING: but "Angstrom" was not specified in .mol file
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F Li 0.846684
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 3.673121 0.000000 1.000000 0.000000
IC 3.673121 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 137588.43 MHz ( 4.589456 cm-1)
@ Nuclear repulsion energy : 16.875000000000 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 60 32 32 16
Symmetry A1 ( 1)
1 Li s 1
2 Li s 2
3 Li s 3
4 Li s 4
5 Li s 5
6 Li pz 8
7 Li pz 11
8 Li pz 14
9 Li pz 17
10 Li dxx 18
11 Li dyy 21
12 Li dzz 23
13 Li dxx 24
14 Li dyy 27
15 Li dzz 29
16 Li dxx 30
17 Li dyy 33
18 Li dzz 35
19 Li fxxz 38
20 Li fyyz 43
21 Li fzzz 45
22 Li fxxz 48
23 Li fyyz 53
24 Li fzzz 55
25 Li g500 56
26 Li g500 59
27 Li g500 61
28 Li g500 66
29 Li g500 68
30 Li g500 70
31 F s 71
32 F s 72
33 F s 73
34 F s 74
35 F s 75
36 F pz 78
37 F pz 81
38 F pz 84
39 F pz 87
40 F dxx 88
41 F dyy 91
42 F dzz 93
43 F dxx 94
44 F dyy 97
45 F dzz 99
46 F dxx 100
47 F dyy 103
48 F dzz 105
49 F fxxz 108
50 F fyyz 113
51 F fzzz 115
52 F fxxz 118
53 F fyyz 123
54 F fzzz 125
55 F g500 126
56 F g500 129
57 F g500 131
58 F g500 136
59 F g500 138
60 F g500 140
Symmetry B1 ( 2)
61 Li px 6
62 Li px 9
63 Li px 12
64 Li px 15
65 Li dxz 20
66 Li dxz 26
67 Li dxz 32
68 Li fxxx 36
69 Li fxyy 39
70 Li fxzz 41
71 Li fxxx 46
72 Li fxyy 49
73 Li fxzz 51
74 Li g500 58
75 Li g500 63
76 Li g500 65
77 F px 76
78 F px 79
79 F px 82
80 F px 85
81 F dxz 90
82 F dxz 96
83 F dxz 102
84 F fxxx 106
85 F fxyy 109
86 F fxzz 111
87 F fxxx 116
88 F fxyy 119
89 F fxzz 121
90 F g500 128
91 F g500 133
92 F g500 135
Symmetry B2 ( 3)
93 Li py 7
94 Li py 10
95 Li py 13
96 Li py 16
97 Li dyz 22
98 Li dyz 28
99 Li dyz 34
100 Li fxxy 37
101 Li fyyy 42
102 Li fyzz 44
103 Li fxxy 47
104 Li fyyy 52
105 Li fyzz 54
106 Li g500 60
107 Li g500 67
108 Li g500 69
109 F py 77
110 F py 80
111 F py 83
112 F py 86
113 F dyz 92
114 F dyz 98
115 F dyz 104
116 F fxxy 107
117 F fyyy 112
118 F fyzz 114
119 F fxxy 117
120 F fyyy 122
121 F fyzz 124
122 F g500 130
123 F g500 137
124 F g500 139
Symmetry A2 ( 4)
125 Li dxy 19
126 Li dxy 25
127 Li dxy 31
128 Li fxyz 40
129 Li fxyz 50
130 Li g500 57
131 Li g500 62
132 Li g500 64
133 F dxy 89
134 F dxy 95
135 F dxy 101
136 F fxyz 110
137 F fxyz 120
138 F g500 127
139 F g500 132
140 F g500 134
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
Symmetries of magnetic field: B2 (3) B1 (2) A2 (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
--------------------------------------
au Debye C m (/(10**-30)
z 0.37818034 0.96123848 3.20634643
Time used in DERHAM is 0.11 seconds
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 11673137 ( 24.0% )
HERMIT - Megabytes written: 133.668
Time used in TWOINT is 4.10 seconds
Total CPU time used in HERMIT: 4.39 seconds
Total wall time used in HERMIT: 1.11 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 6 2 2 0
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-26.384945 -2.863850 -1.394912 -0.560677 -0.179567
-0.105248
Huckel EWMO eigenvalues for symmetry : 2
-0.744626 -0.115374
Huckel EWMO eigenvalues for symmetry : 3
-0.744626 -0.115374
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Jan 22 21:03:07 2020
Host name : nazare077.cluster
Title lines from ".mol" input file:
CO/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 EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 12
@ 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 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 140 | 60 32 32 16
@ Number of basis functions 140 | 60 32 32 16
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 6 | 4 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 12 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 1.14 seconds
WALL time used in FORMSUP is 0.56 seconds
@ 1 -105.898922426 3.18D+00 -1.06D+02 4 1 1 0
Virial theorem: -V/T = 1.941562
@ MULPOP Li 0.83; F -0.83;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -106.219687645 7.39D-01 -3.21D-01 4 1 1 0
Virial theorem: -V/T = 1.973104
@ MULPOP Li 0.45; F -0.45;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -106.260752984 3.26D-01 -4.11D-02 4 1 1 0
Virial theorem: -V/T = 1.965002
@ MULPOP Li 0.41; F -0.41;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -106.270622327 1.26D-01 -9.87D-03 4 1 1 0
Virial theorem: -V/T = 1.970836
@ MULPOP Li 0.34; F -0.34;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -106.273428398 4.18D-02 -2.81D-03 4 1 1 0
Virial theorem: -V/T = 1.970190
@ MULPOP Li 0.33; F -0.33;
-----------------------------------------------------------------------------
@ 6 -106.273994637 9.57D-03 -5.66D-04 4 1 1 0
Virial theorem: -V/T = 1.970370
@ MULPOP Li 0.32; F -0.32;
-----------------------------------------------------------------------------
@ 7 -106.274018167 2.11D-03 -2.35D-05 4 1 1 0
Virial theorem: -V/T = 1.970362
@ MULPOP Li 0.32; F -0.32;
-----------------------------------------------------------------------------
@ 8 -106.274018988 5.63D-04 -8.21D-07 4 1 1 0
Virial theorem: -V/T = 1.970373
@ MULPOP Li 0.32; F -0.32;
-----------------------------------------------------------------------------
@ 9 -106.274019038 8.18D-05 -4.94D-08 4 1 1 0
Virial theorem: -V/T = 1.970369
@ MULPOP Li 0.32; F -0.32;
-----------------------------------------------------------------------------
@ 10 -106.274019039 1.28D-05 -1.24D-09 4 1 1 0
Virial theorem: -V/T = 1.970370
@ MULPOP Li 0.32; F -0.32;
-----------------------------------------------------------------------------
@ 11 -106.274019039 2.03D-06 -2.11D-11 4 1 1 0
Virial theorem: -V/T = 1.970370
@ MULPOP Li 0.32; F -0.32;
-----------------------------------------------------------------------------
@ 12 -106.274019039 4.13D-07 -6.96D-13 4 1 1 0
@ *** DIIS converged in 12 iterations !
@ Converged SCF energy, gradient: -106.274019038882 4.13D-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 : 12
Orbital occupations : 4 1 1 0
Sym Hartree-Fock orbital energies
1 A1 -26.15597178 -2.60681236 -1.34923088 -0.43600367 0.01282279
0.04271290 0.07511377 0.13830760 0.17590793 0.18841293
0.21385868 0.34940577 0.43925675 0.45287141 0.47950635
0.50390173 0.56641705 0.74209754 0.89364199 0.99339864
1.01149480 1.08801565 1.20674004 1.27350674
2 B1 -0.63759528 0.03634081 0.13095097 0.18982175 0.35001860
0.46270130 0.50380578 0.54838662 0.73606922 0.99006831
1.18403678 1.26980942 1.35537664 1.37854902 1.39777243
1.70970539 2.09897777 2.68930172 3.52312882 4.10161077
4.81916564
3 B2 -0.63759528 0.03634081 0.13095097 0.18982175 0.35001860
0.46270130 0.50380578 0.54838662 0.73606922 0.99006831
1.18403678 1.26980942 1.35537664 1.37854902 1.39777243
1.70970539 2.09897777 2.68930172 3.52312882 4.10161077
4.81916564
4 A2 0.17590793 0.47950635 0.50390173 1.01149480 1.20674004
1.27350674 1.33352264 1.98933190 2.57494278 4.89477830
6.08831583 11.92139379 12.00767943 15.23261536 15.55217318
31.95536211
E(LUMO) : 0.01282279 au (symmetry 1)
- E(HOMO) : -0.43600367 au (symmetry 1)
------------------------------------------
gap : 0.44882646 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 2.553 0.912
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -106.274019038882
@ Nuclear repulsion: 16.875000000000
@ Electronic energy: -123.149019038882
@ Final gradient norm: 0.000000412923
Date and time (Linux) : Wed Jan 22 21:03:07 2020
Host name : nazare077.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 22Jan20 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :s -0.0006 -0.9826 0.1918 0.0183 -0.0137 0.0169 -0.0364
2 Li :s -0.0010 -0.1496 -0.3158 0.5526 -0.1210 0.0363 0.1055
3 Li :s -0.0027 -0.0946 -0.0863 -0.2092 -15.3932 11.6318 -39.3923
4 Li :s -0.0041 -0.0915 -0.0998 0.3819 26.5388 -27.8771 66.1074
5 Li :s 0.0001 0.0030 0.0034 -0.0181 -3.5851 2.9748 -6.1397
6 Li :pz -0.0003 -0.0759 -0.1096 0.3021 -0.0012 0.0027 -0.0121
7 Li :pz -0.0028 0.2364 0.1498 -0.1281 -0.3494 -3.1997 -1.3896
8 Li :pz -0.0001 0.0073 0.0039 -0.0365 -0.1692 -1.1843 -1.1539
9 Li :pz 0.0000 -0.0014 -0.0008 0.0050 0.5224 1.4144 0.6983
10 Li :dxx 0.0003 0.0081 0.0111 -0.0292 0.0341 0.0473 0.0717
11 Li :dyy 0.0003 0.0081 0.0111 -0.0292 0.0341 0.0473 0.0717
12 Li :dzz 0.0000 0.0045 -0.0007 0.0056 -0.0313 -0.3597 -0.1340
13 Li :dxx 0.0008 0.0251 0.0176 0.0085 -0.0932 0.6852 -0.0640
14 Li :dyy 0.0008 0.0251 0.0176 0.0085 -0.0932 0.6852 -0.0640
15 Li :dzz 0.0007 0.0246 0.0208 0.0202 0.0421 1.2793 0.3170
16 Li :dxx 0.0006 0.0141 0.0155 -0.0516 -2.8748 3.2161 -7.2118
17 Li :dyy 0.0006 0.0141 0.0155 -0.0516 -2.8748 3.2161 -7.2118
18 Li :dzz 0.0006 0.0143 0.0137 -0.0766 -2.8914 3.0813 -7.2667
19 Li :fxxz 0.0002 -0.0196 -0.0125 0.0155 0.0126 0.1612 0.0444
20 Li :fyyz 0.0002 -0.0196 -0.0125 0.0155 0.0126 0.1612 0.0444
21 Li :fzzz 0.0002 -0.0183 -0.0142 0.0206 -0.0008 0.0831 0.0032
22 Li :fxxz 0.0002 -0.0177 -0.0125 0.0139 0.0499 0.3469 0.1810
23 Li :fyyz 0.0002 -0.0177 -0.0125 0.0139 0.0499 0.3469 0.1810
24 Li :fzzz 0.0002 -0.0171 -0.0119 0.0089 0.0535 0.3558 0.1879
25 Li :g500 -0.0000 -0.0004 0.0002 -0.0026 0.0063 -0.0021 0.0113
26 Li :g500 -0.0000 -0.0008 0.0004 -0.0051 0.0125 -0.0042 0.0227
27 Li :g500 -0.0000 -0.0005 0.0004 -0.0058 -0.0024 -0.0735 -0.0222
28 Li :g500 -0.0000 -0.0004 0.0002 -0.0026 0.0063 -0.0021 0.0113
29 Li :g500 -0.0000 -0.0005 0.0004 -0.0058 -0.0024 -0.0735 -0.0222
30 Li :g500 0.0000 0.0002 -0.0000 -0.0034 -0.0100 -0.0784 -0.0382
31 F :s -1.0018 0.0082 0.0080 0.0003 0.0000 0.0027 0.0012
32 F :s -0.0091 -0.2954 -0.9127 0.1358 0.0141 -0.0143 -0.0201
33 F :s -0.0005 -0.0050 0.0016 -0.0109 -0.0030 -0.0409 -0.0289
34 F :s 0.0032 0.0439 -0.0102 -0.0178 -0.0330 -0.0026 -0.1193
35 F :s 0.0046 0.0536 -0.0190 -0.0450 0.4600 2.8256 1.7319
36 F :pz -0.0002 0.1876 -0.1046 -0.9743 0.0697 -0.0524 -0.0912
37 F :pz 0.0010 0.0262 0.0102 -0.0498 -0.0103 0.0681 -0.0266
38 F :pz -0.0008 -0.0895 0.0241 0.1305 0.0434 -0.3012 0.0982
39 F :pz -0.0002 -0.0499 0.0108 -0.0580 -0.0718 -0.4841 -0.3698
46 F :dxx -0.0000 0.0020 -0.0029 -0.0155 -0.0093 -0.0394 -0.0407
47 F :dyy -0.0000 0.0020 -0.0029 -0.0155 -0.0093 -0.0394 -0.0407
48 F :dzz 0.0001 0.0031 -0.0037 -0.0197 -0.0077 -0.0172 -0.0437
52 F :fxxz 0.0000 0.0055 0.0008 -0.0148 -0.0041 0.0212 -0.0125
53 F :fyyz 0.0000 0.0055 0.0008 -0.0148 -0.0041 0.0212 -0.0125
54 F :fzzz 0.0000 0.0078 0.0005 -0.0166 -0.0045 0.0217 -0.0123
Orbital 8 9 10 11 12 13 14
1 Li :s -0.0050 -0.0000 0.0375 0.0382 -0.0113 0.1257 -0.2403
2 Li :s -0.0286 -0.0000 0.1498 0.2721 -0.1445 0.4118 -0.3324
3 Li :s -21.4589 -0.0000 41.6044 48.8913 30.1027 -64.5787 -6.7195
4 Li :s 53.7982 0.0000 -75.1576 -68.9098 -89.2913 89.2956 25.3353
5 Li :s -3.6732 -0.0000 4.7821 4.3312 4.2109 -4.3375 -1.1375
6 Li :pz 0.0286 0.0000 -0.0498 0.0050 -0.0058 -0.0792 -0.0068
7 Li :pz 7.4134 0.0000 -1.9716 6.3708 -16.8739 -9.6897 5.5465
8 Li :pz 2.8803 0.0000 -0.5073 2.5023 -3.1989 -1.7259 0.0742
9 Li :pz -1.1805 0.0000 0.1448 -0.7863 0.7922 0.4180 0.0091
10 Li :dxx -0.0174 0.4244 0.2399 -0.2890 0.2252 -0.4741 0.0701
11 Li :dyy -0.0174 -0.4244 0.2399 -0.2890 0.2252 -0.4741 0.0701
12 Li :dzz 0.5257 0.0000 -0.6270 1.0287 -1.1296 -1.0744 1.1881
13 Li :dxx -2.0377 -1.9068 -0.3775 -0.3568 3.6688 3.7779 -0.1408
14 Li :dyy -2.0377 1.9068 -0.3775 -0.3568 3.6688 3.7779 -0.1408
15 Li :dzz -1.6280 -0.0000 2.6646 -3.5883 3.2720 3.1862 -4.1743
16 Li :dxx -6.1781 0.9256 9.2263 7.6230 11.3181 -11.1591 -3.5770
17 Li :dyy -6.1781 -0.9256 9.2263 7.6230 11.3181 -11.1591 -3.5770
18 Li :dzz -6.7563 -0.0000 7.9408 8.5507 11.7793 -10.7942 -2.7740
19 Li :fxxz -0.3716 0.0093 0.1511 -0.3320 0.7936 0.1448 0.3297
20 Li :fyyz -0.3716 -0.0093 0.1511 -0.3320 0.7936 0.1448 0.3297
21 Li :fzzz -0.1993 -0.0000 0.0736 -0.1184 0.4241 0.0183 0.1796
22 Li :fxxz -0.8168 -0.0237 0.1560 -0.7524 1.8823 1.2977 -1.0369
23 Li :fyyz -0.8168 0.0237 0.1560 -0.7524 1.8823 1.2977 -1.0369
24 Li :fzzz -0.8256 -0.0000 0.2409 -0.8658 1.8382 0.9327 0.0213
25 Li :g500 0.0421 0.1448 0.0704 -0.0488 -0.0323 -0.1575 -0.0718
26 Li :g500 0.0842 -0.0000 0.1408 -0.0975 -0.0645 -0.3150 -0.1436
27 Li :g500 0.1073 0.1452 -0.0925 0.1977 -0.1745 -0.4171 0.3489
28 Li :g500 0.0421 -0.1448 0.0704 -0.0488 -0.0323 -0.1575 -0.0718
29 Li :g500 0.1073 -0.1452 -0.0925 0.1977 -0.1745 -0.4171 0.3489
30 Li :g500 0.0802 0.0000 -0.1673 0.2643 -0.1757 -0.2907 0.4613
31 F :s -0.0110 0.0000 -0.0068 0.0018 0.0238 0.0244 -0.0311
32 F :s -0.1170 0.0000 -0.0286 -0.0545 -0.0560 -0.0068 -0.1431
33 F :s 0.1414 0.0000 0.0846 0.0022 -0.3345 -0.3873 0.4948
34 F :s -0.0375 0.0000 0.2366 0.0174 -0.1873 -1.4438 2.7374
35 F :s -6.7767 -0.0000 0.5741 -5.8471 15.8109 13.7685 -14.2659
36 F :pz -0.0089 -0.0000 0.0542 -0.1418 -0.1031 0.0180 -0.0572
37 F :pz -0.1939 0.0000 0.0530 -0.0174 0.4125 -0.0272 0.1399
38 F :pz 0.8472 -0.0000 -0.2389 0.1186 -1.7784 0.1087 -0.5389
39 F :pz 1.0419 0.0000 -0.3144 1.2292 -2.4178 -1.5833 0.0365
40 F :dxx 0.0037 0.0002 0.0029 -0.0004 -0.0092 -0.0088 0.0117
41 F :dyy 0.0037 -0.0002 0.0029 -0.0004 -0.0092 -0.0088 0.0117
42 F :dzz 0.0039 0.0000 0.0016 -0.0014 -0.0101 -0.0119 0.0117
43 F :dxx 0.0108 0.0005 0.0066 0.0015 -0.0264 -0.0285 0.0381
44 F :dyy 0.0108 -0.0005 0.0066 0.0015 -0.0264 -0.0285 0.0381
45 F :dzz 0.0104 0.0000 0.0055 -0.0011 -0.0224 -0.0310 0.0383
46 F :dxx 0.1206 0.0005 0.0935 0.0263 -0.3161 -0.5230 0.8068
47 F :dyy 0.1206 -0.0005 0.0935 0.0263 -0.3161 -0.5230 0.8068
48 F :dzz 0.0692 -0.0000 0.1097 -0.0062 -0.2061 -0.5245 0.8235
52 F :fxxz -0.0631 -0.0006 0.0151 0.0032 0.1345 -0.0183 0.0328
53 F :fyyz -0.0631 0.0006 0.0151 0.0032 0.1345 -0.0183 0.0328
54 F :fzzz -0.0644 0.0000 0.0164 0.0032 0.1368 -0.0154 0.0345
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :px -0.1329 0.0020 -0.0220 -0.0196 -0.0471 0.0038 -0.0000
2 Li :px 0.1787 0.1158 -0.3186 -0.1074 0.5042 -3.2222 0.0000
3 Li :px -0.0070 0.7460 -2.4407 1.0713 2.6048 -0.1609 0.0000
4 Li :px 0.0013 -1.4011 1.2491 -0.4326 -0.8160 0.0344 -0.0000
5 Li :dxz -0.0349 0.1096 0.0703 0.9241 -0.1613 -1.1111 0.0000
6 Li :dxz 0.0407 -0.2174 -1.0161 -3.9500 2.6671 3.2252 0.0000
7 Li :dxz -0.0136 0.1144 0.5575 1.8031 -0.6484 -0.7486 0.0000
8 Li :fxxx -0.0158 -0.0027 0.0087 -0.0051 -0.0043 -0.0579 -0.0857
9 Li :fxyy -0.0158 -0.0027 0.0087 -0.0051 -0.0043 -0.0579 0.2571
10 Li :fxzz -0.0246 0.0330 -0.0824 0.0602 0.2044 0.0449 0.0000
11 Li :fxxx -0.0163 -0.0542 0.1557 -0.0519 -0.4286 0.5004 0.2654
12 Li :fxyy -0.0163 -0.0542 0.1557 -0.0519 -0.4286 0.5004 -0.7962
13 Li :fxzz -0.0116 -0.0430 0.1278 -0.1273 -0.2598 -0.8587 -0.0000
14 Li :g500 -0.0029 0.0205 0.0687 0.2980 -0.1650 -0.3851 -0.0046
15 Li :g500 -0.0029 0.0205 0.0687 0.2980 -0.1650 -0.3851 0.0139
16 Li :g500 -0.0044 0.0310 0.0425 0.3100 -0.0975 -0.4725 0.0000
17 F :px -0.9102 0.0439 0.1217 -0.0964 0.2060 -0.0336 0.0000
18 F :px -0.0087 0.0287 -0.0656 0.0795 0.1222 0.3917 0.0000
19 F :px 0.0439 -0.1254 0.2825 -0.3692 -0.5076 -1.6486 -0.0000
20 F :px -0.0143 -0.1568 0.4724 -0.0255 -1.2194 3.5441 -0.0000
23 F :dxz 0.0281 0.0067 -0.0324 0.0030 0.0643 0.0340 0.0000
27 F :fxxx -0.0055 0.0120 -0.0252 0.0371 0.0460 0.1569 0.0025
28 F :fxyy -0.0055 0.0120 -0.0252 0.0371 0.0460 0.1569 -0.0075
29 F :fxzz -0.0135 0.0129 -0.0251 0.0367 0.0509 0.1559 0.0000
Orbital 8 9 10 11
1 Li :px 0.1033 -0.2777 0.0389 0.0376
2 Li :px -1.1678 -7.6320 -15.0547 8.2584
3 Li :px 1.2626 -1.9896 -0.2225 -0.2790
4 Li :px -0.3511 0.5061 0.0225 0.0854
5 Li :dxz 1.8833 -0.0198 -3.6827 -0.9354
6 Li :dxz -8.3286 -5.2439 4.3825 9.5207
7 Li :dxz 1.5119 0.6855 -0.7183 -0.9881
8 Li :fxxx -0.0028 0.0996 0.4310 -0.5406
9 Li :fxyy -0.0028 0.0996 0.4310 -0.5406
10 Li :fxzz 0.2157 -0.4998 -0.6247 0.5326
11 Li :fxxx -0.0606 1.0539 1.2348 -0.4620
12 Li :fxyy -0.0606 1.0539 1.2348 -0.4620
13 Li :fxzz -0.6009 0.4924 0.0764 -0.3604
14 Li :g500 0.5832 0.2754 -0.8866 -0.6579
15 Li :g500 0.5832 0.2754 -0.8866 -0.6579
16 Li :g500 0.6034 0.0931 -1.1332 -0.7341
17 F :px 0.2195 0.3103 -0.0480 0.3208
18 F :px 0.3635 -0.1355 0.3142 -0.0721
19 F :px -1.5804 0.5761 -1.3754 0.5142
20 F :px 1.2009 5.2894 12.0530 -5.5827
21 F :dxz -0.0016 0.0074 0.0088 -0.0135
22 F :dxz -0.0095 -0.0036 -0.0098 0.0377
23 F :dxz -0.0219 -0.1699 -0.2652 0.4628
27 F :fxxx 0.1560 -0.0394 0.1486 -0.0719
28 F :fxyy 0.1560 -0.0394 0.1486 -0.0719
29 F :fxzz 0.1601 -0.0421 0.1557 -0.0862
30 F :g500 0.0004 0.0053 0.0071 -0.0125
31 F :g500 0.0004 0.0053 0.0071 -0.0125
32 F :g500 0.0002 0.0048 0.0070 -0.0129
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :py -0.1329 0.0020 -0.0220 -0.0196 -0.0471 0.0038 -0.0000
2 Li :py 0.1787 0.1158 -0.3186 -0.1074 0.5042 -3.2222 0.0000
3 Li :py -0.0070 0.7460 -2.4407 1.0713 2.6048 -0.1609 0.0000
4 Li :py 0.0013 -1.4011 1.2491 -0.4326 -0.8160 0.0344 -0.0000
5 Li :dyz -0.0349 0.1096 0.0703 0.9241 -0.1613 -1.1111 0.0000
6 Li :dyz 0.0407 -0.2174 -1.0161 -3.9500 2.6671 3.2252 0.0000
7 Li :dyz -0.0136 0.1144 0.5575 1.8031 -0.6484 -0.7486 0.0000
8 Li :fxxy -0.0158 -0.0027 0.0087 -0.0051 -0.0043 -0.0579 0.2571
9 Li :fyyy -0.0158 -0.0027 0.0087 -0.0051 -0.0043 -0.0579 -0.0857
10 Li :fyzz -0.0246 0.0330 -0.0824 0.0602 0.2044 0.0449 -0.0000
11 Li :fxxy -0.0163 -0.0542 0.1557 -0.0519 -0.4286 0.5004 -0.7962
12 Li :fyyy -0.0163 -0.0542 0.1557 -0.0519 -0.4286 0.5004 0.2654
13 Li :fyzz -0.0116 -0.0430 0.1278 -0.1273 -0.2598 -0.8587 -0.0000
14 Li :g500 -0.0029 0.0205 0.0687 0.2980 -0.1650 -0.3851 0.0139
15 Li :g500 -0.0029 0.0205 0.0687 0.2980 -0.1650 -0.3851 -0.0046
16 Li :g500 -0.0044 0.0310 0.0425 0.3100 -0.0975 -0.4725 0.0000
17 F :py -0.9102 0.0439 0.1217 -0.0964 0.2060 -0.0336 0.0000
18 F :py -0.0087 0.0287 -0.0656 0.0795 0.1222 0.3917 0.0000
19 F :py 0.0439 -0.1254 0.2825 -0.3692 -0.5076 -1.6486 -0.0000
20 F :py -0.0143 -0.1568 0.4724 -0.0255 -1.2194 3.5441 -0.0000
23 F :dyz 0.0281 0.0067 -0.0324 0.0030 0.0643 0.0340 -0.0000
27 F :fxxy -0.0055 0.0120 -0.0252 0.0371 0.0460 0.1569 -0.0075
28 F :fyyy -0.0055 0.0120 -0.0252 0.0371 0.0460 0.1569 0.0025
29 F :fyzz -0.0135 0.0129 -0.0251 0.0367 0.0509 0.1559 -0.0000
Orbital 8 9 10 11
1 Li :py 0.1033 -0.2777 0.0389 0.0376
2 Li :py -1.1678 -7.6320 -15.0547 8.2584
3 Li :py 1.2626 -1.9896 -0.2225 -0.2790
4 Li :py -0.3511 0.5061 0.0225 0.0854
5 Li :dyz 1.8833 -0.0198 -3.6827 -0.9354
6 Li :dyz -8.3286 -5.2439 4.3825 9.5207
7 Li :dyz 1.5119 0.6855 -0.7183 -0.9881
8 Li :fxxy -0.0028 0.0996 0.4310 -0.5406
9 Li :fyyy -0.0028 0.0996 0.4310 -0.5406
10 Li :fyzz 0.2157 -0.4998 -0.6247 0.5326
11 Li :fxxy -0.0606 1.0539 1.2348 -0.4620
12 Li :fyyy -0.0606 1.0539 1.2348 -0.4620
13 Li :fyzz -0.6009 0.4924 0.0764 -0.3604
14 Li :g500 0.5832 0.2754 -0.8866 -0.6579
15 Li :g500 0.5832 0.2754 -0.8866 -0.6579
16 Li :g500 0.6034 0.0931 -1.1332 -0.7341
17 F :py 0.2195 0.3103 -0.0480 0.3208
18 F :py 0.3635 -0.1355 0.3142 -0.0721
19 F :py -1.5804 0.5761 -1.3754 0.5142
20 F :py 1.2009 5.2894 12.0530 -5.5827
21 F :dyz -0.0016 0.0074 0.0088 -0.0135
22 F :dyz -0.0095 -0.0036 -0.0098 0.0377
23 F :dyz -0.0219 -0.1699 -0.2652 0.4628
27 F :fxxy 0.1560 -0.0394 0.1486 -0.0719
28 F :fyyy 0.1560 -0.0394 0.1486 -0.0719
29 F :fyzz 0.1601 -0.0421 0.1557 -0.0862
30 F :g500 0.0004 0.0053 0.0071 -0.0125
31 F :g500 0.0004 0.0053 0.0071 -0.0125
32 F :g500 0.0002 0.0048 0.0070 -0.0129
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :dxy -0.8489 1.7183 -0.8141 3.0499 0.0034 0.0000 -0.0053
2 Li :dxy 3.8137 -8.0572 3.4756 -11.4143 -1.0274 -0.0000 0.5428
3 Li :dxy -1.8513 1.6547 -0.6947 1.4218 0.1136 0.0000 -0.0566
4 Li :fxyz -0.0186 -0.2210 -0.4851 0.0194 -0.8001 0.0000 1.5648
5 Li :fxyz 0.0473 0.5806 1.2148 -0.0363 0.3987 -0.0000 -0.9897
6 Li :g500 -0.2896 0.6150 -0.2493 1.0637 0.2213 -0.2887 -0.0252
7 Li :g500 -0.2896 0.6150 -0.2493 1.0637 0.2213 0.2887 -0.0252
8 Li :g500 -0.2903 0.5889 -0.3094 1.0985 -0.5863 0.0000 -0.2676
9 F :dxy -0.0004 -0.0028 -0.0011 0.0050 -0.0171 0.0000 0.0102
10 F :dxy -0.0011 0.0036 0.0164 0.0105 0.0278 0.0000 -0.0023
11 F :dxy -0.0011 0.0445 0.1408 0.0293 0.4015 -0.0000 -0.0997
13 F :fxyz 0.0012 -0.0073 -0.0147 -0.0144 -0.0168 -0.0000 0.0289
14 F :g500 -0.0002 -0.0017 -0.0033 0.0012 -0.0135 0.0003 0.0051
15 F :g500 -0.0002 -0.0017 -0.0033 0.0012 -0.0135 -0.0003 0.0051
16 F :g500 -0.0001 -0.0022 -0.0030 0.0020 -0.0141 -0.0000 0.0052
Orbital 8 9 10
1 Li :dxy -0.9216 -0.9980 0.1067
2 Li :dxy 9.8495 -1.1384 2.3183
3 Li :dxy -0.9515 0.0971 -0.2111
4 Li :fxyz -0.2140 -1.3675 0.1918
5 Li :fxyz 0.0937 0.4973 -0.1464
6 Li :g500 -1.0794 0.2039 -0.2617
7 Li :g500 -1.0794 0.2039 -0.2617
8 Li :g500 -1.1342 -0.2271 -0.3306
9 F :dxy 0.0068 -0.0074 -0.0435
10 F :dxy 0.0295 0.1945 0.0033
11 F :dxy 0.1809 1.9543 -0.0514
12 F :fxyz -0.0063 0.0029 -0.0896
13 F :fxyz 0.0108 -0.0096 1.1012
14 F :g500 -0.0024 -0.0364 -0.0277
15 F :g500 -0.0024 -0.0364 -0.0277
16 F :g500 -0.0013 -0.0338 -0.0355
Total CPU time used in SIRIUS : 2.66 seconds
Total wall time used in SIRIUS : 0.94 seconds
Date and time (Linux) : Wed Jan 22 21:03:07 2020
Host name : nazare077.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 *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.1560
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -2.6068
In total frozen-core per symmetry-class: 2 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 174
Number of t2 amplitudes : 37780
Total number of amplitudes in ccsd : 37954
Iter. 1: Coupled cluster MP2 energy : -106.5633154080257441
Iter. 1: Coupled cluster CC2 energy : -106.5631818332490894
Iter. 2: Coupled cluster CC2 energy : -106.5661449584169986
Iter. 3: Coupled cluster CC2 energy : -106.5672552641564153
Iter. 4: Coupled cluster CC2 energy : -106.5672892531053293
Iter. 5: Coupled cluster CC2 energy : -106.5673063073822107
Iter. 6: Coupled cluster CC2 energy : -106.5673945746909084
Iter. 7: Coupled cluster CC2 energy : -106.5674036425754849
Iter. 8: Coupled cluster CC2 energy : -106.5673986179008637
Iter. 9: Coupled cluster CC2 energy : -106.5673985516211530
Iter. 10: Coupled cluster CC2 energy : -106.5673983369403288
Iter. 11: Coupled cluster CC2 energy : -106.5673981770615057
Iter. 12: Coupled cluster CC2 energy : -106.5673982505248603
Iter. 13: Coupled cluster CC2 energy : -106.5673982413608627
CC2 energy converged to within 0.10D-07 is -106.567398241361
Final 2-norm of the CC vector function: 1.33161319D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.2740190389
Total MP2 energy: -106.5633154080
Total CC2 energy: -106.5673982414
+--------------------------------------------+
! 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: 37954
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 57
Start vector guessed from diagonal
... selected element no. 58
Start vector guessed from diagonal
... selected element no. 59
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1750784442 4.7641268120
2 0.2480026720 6.7484959926
3 0.2783320172 7.5737994575
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.392319797162656
@@ 1 2 -106.319395569370826
@@ 1 3 -106.289066224177887
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7641 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0636 %
Double Excitation Contribution : 7.9364 %
||T1||/||T2|| : 3.4059
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | 0.707006 |
| 1 1 | 3 2 | 59 | | -0.567396 |
| 1 1 | 7 2 | 63 | | -0.209022 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 57 57 | 1653 | -0.060529 |
| 1 1 1 1 | 3 1 2 2 | 59 57 | 1768 | 0.112583 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | 2010 | 0.080901 |
| 1 1 1 1 | 13 1 2 2 | 69 57 | 2403 | 0.059681 |
| 1 1 1 1 | 7 3 2 2 | 63 59 | 2012 | -0.066535 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9468
Printed all single excitations greater than 0.191900
Printed all double excitations greater than 0.056343
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7485 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0117 %
Double Excitation Contribution : 7.9883 %
||T1||/||T2|| : 3.3939
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 58 | | 0.834034 |
| 1 1 | 4 2 | 60 | | 0.413512 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 58 57 | 1710 | -0.073517 |
| 1 1 1 1 | 3 2 2 2 | 59 58 | 1769 | 0.075668 |
| 1 1 1 1 | 7 2 2 2 | 63 58 | 2011 | 0.087477 |
| 1 1 1 1 | 13 2 2 2 | 69 58 | 2404 | 0.076648 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9441
Printed all single excitations greater than 0.191845
Printed all double excitations greater than 0.056527
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.5738 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2527 %
Double Excitation Contribution : 7.7473 %
||T1||/||T2|| : 3.4508
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | 0.640639 |
| 1 1 | 3 2 | 59 | | 0.616417 |
| 1 1 | 6 2 | 62 | | 0.227207 |
| 1 1 | 7 2 | 63 | | 0.237411 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 57 57 | 1653 | -0.066755 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | 2010 | 0.056085 |
| 1 1 1 1 | 13 1 2 2 | 69 57 | 2403 | 0.061969 |
| 1 1 1 1 | 3 3 2 2 | 59 59 | 1770 | 0.060643 |
| 1 1 1 1 | 7 3 2 2 | 63 59 | 2012 | 0.081877 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.192097
Printed all double excitations greater than 0.055668
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 75734
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 57
Start vector guessed from diagonal
... selected element no. 58
Start vector guessed from diagonal
... selected element no. 59
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1685853260 4.5874400777
2 0.2460447756 6.6952189213
3 0.2766227587 7.5272881681
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.398812915370783
@@ 1 2 -106.321353465777264
@@ 1 3 -106.290775482664756
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5874 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0243 %
Double Excitation Contribution (+/-): 0.6216 % / 1.3540 %
||T1||/||T2|| : 7.0439
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | 0.702464 |
| 1 1 | 3 2 | 59 | | -0.595282 |
| 1 1 | 7 2 | 63 | | -0.261401 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | 0.029215 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9576
Printed all single excitations greater than 0.198014
Printed all double excitations greater than 0.028112
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6952 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3586 %
Double Excitation Contribution (+/-): 0.7332 % / 1.9082 %
||T1||/||T2|| : 6.0712
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 58 | | 0.839829 |
| 1 1 | 4 2 | 60 | | 0.435230 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 58 57 | (-) 1710 | 0.036120 |
| 1 1 1 1 | 3 2 2 2 | 59 58 | (-) 1769 | 0.040694 |
| 1 1 1 1 | 7 2 2 2 | 63 58 | (-) 2011 | 0.040808 |
| 1 1 1 1 | 13 2 2 2 | 69 58 | (-) 2404 | 0.038154 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9491
Printed all single excitations greater than 0.197341
Printed all double excitations greater than 0.032505
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.5273 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9916 %
Double Excitation Contribution (+/-): 0.8047 % / 2.2037 %
||T1||/||T2|| : 5.6780
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | 0.680963 |
| 1 1 | 3 2 | 59 | | 0.607576 |
| 1 1 | 6 2 | 62 | | 0.220551 |
| 1 1 | 7 2 | 63 | | 0.259210 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 59 57 | (-) 1768 | 0.064813 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | 0.047591 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.196969
Printed all double excitations greater than 0.034690
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 36046
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 32
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 34
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2433654019 6.6223094552
2 0.3130850583 8.5194778107
3 0.3524159572 9.5897260143
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.324032839434722
@@ 2 2 -106.254313183100862
@@ 2 3 -106.214982284115351
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6223 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1305 %
Double Excitation Contribution : 7.8695 %
||T1||/||T2|| : 3.4216
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.816983 |
| 2 1 | 2 2 | 33 | | 0.462089 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 29 41 1 1 | 91 41 | 5451 | -0.075328 |
| 1 1 2 1 | 31 41 1 1 | 93 41 | 5453 | 0.082068 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | 5457 | 0.083457 |
| 1 1 2 1 | 41 41 1 1 | 103 41 | 5463 | 0.073279 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9517
Printed all single excitations greater than 0.191969
Printed all double excitations greater than 0.056105
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5195 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8806 %
Double Excitation Contribution : 8.1194 %
||T1||/||T2|| : 3.3639
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | -0.469003 |
| 2 1 | 2 2 | 33 | | 0.786442 |
| 2 1 | 4 2 | 35 | | 0.261663 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 43 1 1 | 3 43 | 5631 | 0.079839 |
| 2 1 1 1 | 9 43 1 1 | 9 43 | 5637 | 0.067785 |
| 4 1 3 1 | 13 42 1 1 | 131 42 | 5625 | -0.070373 |
| 4 1 3 1 | 15 42 1 1 | 133 42 | 5627 | 0.080918 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.191709
Printed all double excitations greater than 0.056989
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.5897 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3704 %
Double Excitation Contribution : 7.6296 %
||T1||/||T2|| : 3.4795
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 2 | 34 | | 0.937049 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 6 44 2 1 | 37 44 | 5799 | -0.076423 |
| 2 1 1 1 | 8 44 2 1 | 39 44 | 5801 | 0.084252 |
| 2 1 1 1 | 12 44 2 1 | 43 44 | 5805 | 0.091100 |
| 2 1 1 1 | 18 44 2 1 | 49 44 | 5811 | 0.082813 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9519
Printed all single excitations greater than 0.192219
Printed all double excitations greater than 0.055243
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 71958
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 32
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 34
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2426383342 6.6025249348
2 0.3123596800 8.4997392632
3 0.3518565434 9.5745035881
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.324759907203386
@@ 2 2 -106.255038561396518
@@ 2 3 -106.215541698004287
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6025 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3214 %
Double Excitation Contribution (+/-): 0.7066 % / 1.9720 %
||T1||/||T2|| : 6.0277
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.832266 |
| 2 1 | 2 2 | 33 | | 0.481531 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 29 41 1 1 | 91 41 | (-) 5451 | 0.036217 |
| 1 1 2 1 | 31 41 1 1 | 93 41 | (-) 5453 | -0.040421 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | -0.042422 |
| 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | -0.037419 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.197303
Printed all double excitations greater than 0.032733
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4997 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1863 %
Double Excitation Contribution (+/-): 0.7487 % / 2.0650 %
||T1||/||T2|| : 5.8771
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | -0.493906 |
| 2 1 | 2 2 | 33 | | 0.800143 |
| 2 1 | 4 2 | 35 | | 0.277415 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.038922 |
| 2 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.034739 |
| 4 1 3 1 | 13 42 1 1 | 131 42 | (-) 5625 | 0.033709 |
| 4 1 3 1 | 15 42 1 1 | 133 42 | (-) 5627 | -0.036829 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.197166
Printed all double excitations greater than 0.033548
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.5745 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3791 %
Double Excitation Contribution (+/-): 0.7065 % / 1.9144 %
||T1||/||T2|| : 6.0955
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 2 | 34 | | 0.960711 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 6 44 2 1 | 37 44 | (-) 5799 | 0.037674 |
| 2 1 1 1 | 8 44 2 1 | 39 44 | (-) 5801 | -0.041804 |
| 2 1 1 1 | 12 44 2 1 | 43 44 | (-) 5805 | -0.044964 |
| 2 1 1 1 | 18 44 2 1 | 49 44 | (-) 5811 | -0.041598 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.197362
Printed all double excitations greater than 0.032378
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 36046
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 32
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 34
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2433654019 6.6223094552
2 0.3130850583 8.5194778107
3 0.3524159572 9.5897260143
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.324032839434722
@@ 3 2 -106.254313183100891
@@ 3 3 -106.214982284115337
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6223 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1305 %
Double Excitation Contribution : 7.8695 %
||T1||/||T2|| : 3.4216
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.816983 |
| 3 1 | 2 2 | 33 | | 0.462089 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 13 41 1 1 | 91 41 | 5451 | -0.075328 |
| 1 1 3 1 | 15 41 1 1 | 93 41 | 5453 | 0.082068 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | 5457 | 0.083457 |
| 1 1 3 1 | 25 41 1 1 | 103 41 | 5463 | 0.073279 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9517
Printed all single excitations greater than 0.191969
Printed all double excitations greater than 0.056105
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5195 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8806 %
Double Excitation Contribution : 8.1194 %
||T1||/||T2|| : 3.3639
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | -0.469003 |
| 3 1 | 2 2 | 33 | | 0.786442 |
| 3 1 | 4 2 | 35 | | 0.261663 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 43 1 1 | 3 43 | 5631 | 0.079839 |
| 3 1 1 1 | 9 43 1 1 | 9 43 | 5637 | 0.067785 |
| 1 1 3 1 | 53 42 1 1 | 131 42 | 5625 | -0.070373 |
| 1 1 3 1 | 55 42 1 1 | 133 42 | 5627 | 0.080918 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.191709
Printed all double excitations greater than 0.056989
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.5897 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3704 %
Double Excitation Contribution : 7.6296 %
||T1||/||T2|| : 3.4795
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 2 | 34 | | 0.937049 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 6 44 2 1 | 37 44 | 5799 | -0.076423 |
| 3 1 1 1 | 8 44 2 1 | 39 44 | 5801 | 0.084252 |
| 3 1 1 1 | 12 44 2 1 | 43 44 | 5805 | 0.091100 |
| 3 1 1 1 | 18 44 2 1 | 49 44 | 5811 | 0.082813 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9519
Printed all single excitations greater than 0.192219
Printed all double excitations greater than 0.055243
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 71958
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 32
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 34
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2426383342 6.6025249348
2 0.3123596800 8.4997392632
3 0.3518565434 9.5745035881
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.324759907203401
@@ 3 2 -106.255038561396546
@@ 3 3 -106.215541698004287
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6025 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3214 %
Double Excitation Contribution (+/-): 0.7066 % / 1.9720 %
||T1||/||T2|| : 6.0277
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.832266 |
| 3 1 | 2 2 | 33 | | 0.481531 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 13 41 1 1 | 91 41 | (-) 5451 | 0.036217 |
| 1 1 3 1 | 15 41 1 1 | 93 41 | (-) 5453 | -0.040421 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | -0.042422 |
| 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | -0.037419 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.197303
Printed all double excitations greater than 0.032733
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4997 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1863 %
Double Excitation Contribution (+/-): 0.7487 % / 2.0650 %
||T1||/||T2|| : 5.8771
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | -0.493906 |
| 3 1 | 2 2 | 33 | | 0.800143 |
| 3 1 | 4 2 | 35 | | 0.277415 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.038922 |
| 3 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.034739 |
| 1 1 3 1 | 53 42 1 1 | 131 42 | (-) 5625 | 0.033709 |
| 1 1 3 1 | 55 42 1 1 | 133 42 | (-) 5627 | -0.036829 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.197166
Printed all double excitations greater than 0.033548
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.5745 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3791 %
Double Excitation Contribution (+/-): 0.7065 % / 1.9144 %
||T1||/||T2|| : 6.0955
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 2 | 34 | | 0.960711 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 6 44 2 1 | 37 44 | (-) 5799 | 0.037674 |
| 3 1 1 1 | 8 44 2 1 | 39 44 | (-) 5801 | -0.041804 |
| 3 1 1 1 | 12 44 2 1 | 43 44 | (-) 5805 | -0.044964 |
| 3 1 1 1 | 18 44 2 1 | 49 44 | (-) 5811 | -0.041598 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.197362
Printed all double excitations greater than 0.032378
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 34406
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 64
Start vector guessed from diagonal
... selected element no. 33
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3455547842 9.4030239998
2 0.4452390614 12.1155711642
3 0.4465431360 12.1510568397
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.221843457112300
@@ 4 2 -106.122159179992408
@@ 4 3 -106.120855105371746
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4030 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2540 %
Double Excitation Contribution : 7.7460 %
||T1||/||T2|| : 3.4511
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 17 | | 0.947909 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 31 2 1 | 21 31 | 20797 | -0.081305 |
| 4 1 1 1 | 7 31 2 1 | 23 31 | 20799 | 0.090275 |
| 4 1 1 1 | 11 31 2 1 | 27 31 | 20803 | 0.092236 |
| 4 1 1 1 | 1 32 2 1 | 17 32 | 20887 | -0.058693 |
| 3 1 2 1 | 1 31 1 1 | 33 31 | 20809 | 0.081953 |
| 2 1 3 1 | 17 31 1 1 | 80 31 | 20856 | -0.058693 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.192098
Printed all double excitations greater than 0.055663
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1156 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4486 %
Double Excitation Contribution : 7.5514 %
||T1||/||T2|| : 3.4989
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 | 64 | | 0.582688 |
| 2 3 | 2 1 | 65 | | 0.319161 |
| 3 2 | 1 1 | 33 | | 0.582688 |
| 3 2 | 2 1 | 34 | | 0.319161 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | 0.015550 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.024517 |
| 4 1 1 1 | 5 5 1 2 | 5 61 | 23601 | -0.020971 |
| 4 1 1 1 | 10 5 1 2 | 10 61 | 23606 | 0.011179 |
| 4 1 1 1 | 12 5 1 2 | 12 61 | 23608 | 0.015568 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.018401 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.012395 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.022634 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | 0.016844 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.017573 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | -0.035044 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.026373 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | -0.043220 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.034603 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | -0.030340 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.025849 |
| 3 1 2 1 | 20 5 1 2 | 52 61 | 23648 | -0.015128 |
| 3 1 2 1 | 22 5 1 2 | 54 61 | 23650 | -0.014148 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.013878 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.016228 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | -0.016402 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | -0.012996 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.016869 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | -0.020519 |
| 2 1 3 1 | 16 4 1 2 | 79 60 | 23581 | -0.046668 |
| 2 1 3 1 | 17 4 1 2 | 80 60 | 23582 | 0.017430 |
| 2 1 3 1 | 18 4 1 2 | 81 60 | 23583 | 0.051698 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | -0.014274 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.053235 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | 0.046692 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.015738 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | -0.031138 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.023409 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | -0.037984 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.030646 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | -0.026461 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.022847 |
| 2 1 3 1 | 20 5 1 2 | 83 61 | 23679 | -0.014098 |
| 2 1 3 1 | 22 5 1 2 | 85 61 | 23681 | -0.012184 |
| 2 1 3 1 | 25 5 1 2 | 88 61 | 23684 | -0.012295 |
| 2 1 3 1 | 2 6 1 2 | 65 62 | 23755 | -0.022416 |
| 2 1 3 1 | 4 6 1 2 | 67 62 | 23757 | 0.026006 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | 0.025918 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | 0.022400 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | 0.012159 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.014312 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | 23849 | -0.014642 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | -0.011550 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | 28975 | -0.046668 |
| 4 2 1 2 | 6 6 2 1 | 22 118 | 28976 | 0.017430 |
| 4 2 1 2 | 7 6 2 1 | 23 118 | 28977 | 0.051698 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | -0.014274 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | 0.053235 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.017573 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | -0.035044 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.026373 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | -0.043220 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.034603 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | -0.030340 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.025849 |
| 4 2 1 2 | 9 7 2 1 | 25 119 | 29073 | -0.015128 |
| 4 2 1 2 | 11 7 2 1 | 27 119 | 29075 | -0.014148 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.013878 |
| 4 2 1 2 | 7 8 1 1 | 7 120 | 29149 | -0.022416 |
| 4 2 1 2 | 9 8 1 1 | 9 120 | 29151 | 0.026006 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | 0.025918 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | 0.022400 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | 0.012159 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.018401 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | 0.012395 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.022634 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.016228 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | -0.016402 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.012996 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | 0.046692 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.024517 |
| 3 2 2 2 | 9 6 1 1 | 41 118 | 28995 | -0.020971 |
| 3 2 2 2 | 14 6 1 1 | 46 118 | 29000 | 0.011179 |
| 3 2 2 2 | 16 6 1 1 | 48 118 | 29002 | 0.015568 |
| 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | 0.015550 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | 0.016844 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.015738 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | -0.031138 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.023409 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | -0.037984 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.030646 |
| 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | -0.026461 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | -0.022847 |
| 2 2 3 2 | 25 6 1 1 | 88 118 | 29042 | -0.014098 |
| 2 2 3 2 | 27 6 1 1 | 90 118 | 29044 | -0.012184 |
| 2 2 3 2 | 30 6 1 1 | 93 118 | 29047 | -0.012295 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.016869 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.020519 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.014312 |
| 2 2 3 2 | 7 8 1 1 | 70 120 | 29212 | -0.014642 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.011550 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.192300
Printed all double excitations greater than 0.010992
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.1511 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5451 %
Double Excitation Contribution : 7.4549 %
||T1||/||T2|| : 3.5233
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 | 64 | | 0.586339 |
| 2 3 | 2 1 | 65 | | 0.314581 |
| 3 2 | 1 1 | 33 | | -0.586339 |
| 3 2 | 2 1 | 34 | | -0.314581 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | -0.015658 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | -0.024692 |
| 4 1 1 1 | 5 5 1 2 | 5 61 | 23601 | 0.021116 |
| 4 1 1 1 | 10 5 1 2 | 10 61 | 23606 | -0.011253 |
| 4 1 1 1 | 12 5 1 2 | 12 61 | 23608 | -0.015673 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | 0.015986 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.011559 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.021784 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | -0.016960 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | 0.015613 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.034278 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.026264 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.043280 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | 0.034798 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | 0.030501 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | 0.026014 |
| 3 1 2 1 | 20 5 1 2 | 52 61 | 23648 | 0.015228 |
| 3 1 2 1 | 22 5 1 2 | 54 61 | 23650 | 0.014236 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | 0.013968 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.015859 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | 0.016070 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.012771 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | 0.015986 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.019933 |
| 2 1 3 1 | 16 4 1 2 | 79 60 | 23581 | 0.047054 |
| 2 1 3 1 | 17 4 1 2 | 80 60 | 23582 | -0.017577 |
| 2 1 3 1 | 18 4 1 2 | 81 60 | 23583 | -0.052115 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | 0.014398 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.053655 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | -0.047040 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | 0.015613 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.031089 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.023464 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.038180 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | 0.030889 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | 0.026716 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | 0.023060 |
| 2 1 3 1 | 20 5 1 2 | 83 61 | 23679 | 0.014228 |
| 2 1 3 1 | 22 5 1 2 | 85 61 | 23681 | 0.012316 |
| 2 1 3 1 | 25 5 1 2 | 88 61 | 23684 | 0.012406 |
| 2 1 3 1 | 2 6 1 2 | 65 62 | 23755 | 0.022134 |
| 2 1 3 1 | 4 6 1 2 | 67 62 | 23757 | -0.025686 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | -0.025574 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | -0.022077 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | -0.011981 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.014156 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | 23849 | 0.014564 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.011474 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | 28975 | -0.047054 |
| 4 2 1 2 | 6 6 2 1 | 22 118 | 28976 | 0.017577 |
| 4 2 1 2 | 7 6 2 1 | 23 118 | 28977 | 0.052115 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | -0.014398 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | 0.053655 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.015613 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | -0.034278 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.026264 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | -0.043280 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.034798 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | -0.030501 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.026014 |
| 4 2 1 2 | 9 7 2 1 | 25 119 | 29073 | -0.015228 |
| 4 2 1 2 | 11 7 2 1 | 27 119 | 29075 | -0.014236 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.013968 |
| 4 2 1 2 | 7 8 1 1 | 7 120 | 29149 | -0.022134 |
| 4 2 1 2 | 9 8 1 1 | 9 120 | 29151 | 0.025686 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | 0.025574 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | 0.022077 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | 0.011981 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.015986 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | 0.011559 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.021784 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.015859 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | -0.016070 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.012771 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | 0.047040 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.024692 |
| 3 2 2 2 | 9 6 1 1 | 41 118 | 28995 | -0.021116 |
| 3 2 2 2 | 14 6 1 1 | 46 118 | 29000 | 0.011253 |
| 3 2 2 2 | 16 6 1 1 | 48 118 | 29002 | 0.015673 |
| 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | 0.015658 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | 0.016960 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.015613 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | -0.031089 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.023464 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | -0.038180 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.030889 |
| 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | -0.026716 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | -0.023060 |
| 2 2 3 2 | 25 6 1 1 | 88 118 | 29042 | -0.014228 |
| 2 2 3 2 | 27 6 1 1 | 90 118 | 29044 | -0.012316 |
| 2 2 3 2 | 30 6 1 1 | 93 118 | 29047 | -0.012406 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.015986 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.019933 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.014156 |
| 2 2 3 2 | 7 8 1 1 | 70 120 | 29212 | -0.014564 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.011474 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.192401
Printed all double excitations greater than 0.010921
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 68718
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 64
Start vector guessed from diagonal
... selected element no. 33
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3460402200 9.4162333793
2 0.4436121326 12.0713001808
3 0.4464131008 12.1475184031
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.221358021331127
@@ 4 2 -106.123786108745222
@@ 4 3 -106.120985140528589
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4162 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2387 %
Double Excitation Contribution (+/-): 0.7554 % / 2.0059 %
||T1||/||T2|| : 5.9342
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 17 | | 0.973432 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 31 2 1 | 21 31 | (-) 20797 | 0.040340 |
| 4 1 1 1 | 7 31 2 1 | 23 31 | (-) 20799 | -0.045140 |
| 4 1 1 1 | 11 31 2 1 | 27 31 | (-) 20803 | -0.047462 |
| 3 1 2 1 | 1 31 1 1 | 33 31 | (-) 20809 | -0.042288 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.197219
Printed all double excitations greater than 0.033234
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0713 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0797 %
Double Excitation Contribution (+/-): 1.0364 % / 1.8839 %
||T1||/||T2|| : 5.7657
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 | 64 | | 0.586881 |
| 2 3 | 2 1 | 65 | | 0.337269 |
| 3 2 | 1 1 | 33 | | 0.586881 |
| 3 2 | 2 1 | 34 | | 0.337269 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 14 4 2 2 | 30 60 | (-) 23532 | -0.007814 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.011462 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.012318 |
| 4 1 1 1 | 5 5 1 2 | 5 61 | (+) 23601 | -0.009810 |
| 4 1 1 1 | 5 5 1 2 | 5 61 | (-) 23601 | 0.010541 |
| 4 1 1 1 | 12 5 1 2 | 12 61 | (+) 23608 | 0.007490 |
| 4 1 1 1 | 12 5 1 2 | 12 61 | (-) 23608 | -0.007826 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.008170 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.011430 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | (+) 23538 | 0.006905 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | -0.008467 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.007653 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | 0.016929 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.013018 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | 0.021542 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.017361 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | 0.015262 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.013013 |
| 3 1 2 1 | 20 5 1 2 | 52 61 | (-) 23648 | 0.007615 |
| 3 1 2 1 | 22 5 1 2 | 54 61 | (-) 23650 | 0.007135 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | 0.006990 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.008506 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | 0.008622 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | 0.006873 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.007356 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | -0.008043 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.010309 |
| 2 1 3 1 | 16 4 1 2 | 79 60 | (+) 23581 | -0.020909 |
| 2 1 3 1 | 16 4 1 2 | 79 60 | (-) 23581 | 0.023412 |
| 2 1 3 1 | 17 4 1 2 | 80 60 | (+) 23582 | 0.007914 |
| 2 1 3 1 | 17 4 1 2 | 80 60 | (-) 23582 | -0.008740 |
| 2 1 3 1 | 18 4 1 2 | 81 60 | (+) 23583 | 0.023393 |
| 2 1 3 1 | 18 4 1 2 | 81 60 | (-) 23583 | -0.025949 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | (+) 23586 | -0.007090 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | 0.007149 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | 0.024564 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | -0.026726 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | 0.021808 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | -0.023450 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | -0.010739 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | 0.014968 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.009858 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.011529 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | -0.016879 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | 0.018913 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.014276 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.015373 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | (+) 23675 | -0.012372 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | (-) 23675 | 0.013312 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.010835 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.011503 |
| 2 1 3 1 | 20 5 1 2 | 83 61 | (+) 23679 | -0.006846 |
| 2 1 3 1 | 20 5 1 2 | 83 61 | (-) 23679 | 0.007098 |
| 2 1 3 1 | 2 6 1 2 | 65 62 | (+) 23755 | -0.009500 |
| 2 1 3 1 | 2 6 1 2 | 65 62 | (-) 23755 | 0.011759 |
| 2 1 3 1 | 4 6 1 2 | 67 62 | (+) 23757 | 0.011504 |
| 2 1 3 1 | 4 6 1 2 | 67 62 | (-) 23757 | -0.013642 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | 0.012386 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | -0.013619 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | 0.010991 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | -0.011781 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.006994 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.007492 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | (+) 23849 | -0.007233 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | (-) 23849 | 0.007693 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | (+) 28975 | -0.020909 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | (-) 28975 | 0.023412 |
| 4 2 1 2 | 6 6 2 1 | 22 118 | (+) 28976 | 0.007914 |
| 4 2 1 2 | 6 6 2 1 | 22 118 | (-) 28976 | -0.008740 |
| 4 2 1 2 | 7 6 2 1 | 23 118 | (+) 28977 | 0.023393 |
| 4 2 1 2 | 7 6 2 1 | 23 118 | (-) 28977 | -0.025949 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | (+) 28980 | -0.007090 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | 0.007149 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | 0.024564 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.026726 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.007653 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | 0.016929 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.013018 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | 0.021542 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.017361 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | 0.015262 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.013013 |
| 4 2 1 2 | 9 7 2 1 | 25 119 | (-) 29073 | 0.007615 |
| 4 2 1 2 | 11 7 2 1 | 27 119 | (-) 29075 | 0.007135 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | 0.006990 |
| 4 2 1 2 | 7 8 1 1 | 7 120 | (+) 29149 | -0.009500 |
| 4 2 1 2 | 7 8 1 1 | 7 120 | (-) 29149 | 0.011759 |
| 4 2 1 2 | 9 8 1 1 | 9 120 | (+) 29151 | 0.011504 |
| 4 2 1 2 | 9 8 1 1 | 9 120 | (-) 29151 | -0.013642 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | 0.012386 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | -0.013619 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | 0.010991 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | -0.011781 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.008170 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.011430 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.008506 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | 0.008622 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.006873 |
| 4 2 1 2 | 1 27 2 1 | 17 139 | (+) 30945 | 0.006846 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | 0.021808 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | -0.023450 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.011462 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.012318 |
| 3 2 2 2 | 9 6 1 1 | 41 118 | (+) 28995 | -0.009810 |
| 3 2 2 2 | 9 6 1 1 | 41 118 | (-) 28995 | 0.010541 |
| 3 2 2 2 | 16 6 1 1 | 48 118 | (+) 29002 | 0.007490 |
| 3 2 2 2 | 16 6 1 1 | 48 118 | (-) 29002 | -0.007826 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | 0.010739 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.009858 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | 0.016879 |
| 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | 0.008043 |
| 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | 0.010835 |
| 2 2 3 2 | 3 5 1 1 | 66 117 | (-) 28926 | -0.007814 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | (+) 28932 | 0.006905 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | -0.008467 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | 0.014968 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.011529 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | 0.018913 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.015373 |
| 2 2 3 2 | 21 6 1 1 | 84 118 | (-) 29038 | 0.013312 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | 0.011503 |
| 2 2 3 2 | 25 6 1 1 | 88 118 | (-) 29042 | 0.007098 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.007356 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.010309 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.007492 |
| 2 2 3 2 | 7 8 1 1 | 70 120 | (-) 29212 | 0.007693 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.014276 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.006994 |
| 2 2 3 2 | 10 19 1 1 | 73 131 | (+) 30249 | 0.012372 |
| 2 2 3 2 | 11 19 1 1 | 74 131 | (+) 30250 | 0.007233 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.197058
Printed all double excitations greater than 0.006836
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.1475 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9738 %
Double Excitation Contribution (+/-): 1.0718 % / 1.9545 %
||T1||/||T2|| : 5.6608
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 | 64 | | 0.599649 |
| 2 3 | 2 1 | 65 | | 0.322678 |
| 3 2 | 1 1 | 33 | | -0.599649 |
| 3 2 | 2 1 | 34 | | -0.322678 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 14 4 2 2 | 30 60 | (-) 23532 | 0.008006 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.011745 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.012625 |
| 4 1 1 1 | 5 5 1 2 | 5 61 | (+) 23601 | 0.010046 |
| 4 1 1 1 | 5 5 1 2 | 5 61 | (-) 23601 | -0.010796 |
| 4 1 1 1 | 12 5 1 2 | 12 61 | (+) 23608 | -0.007670 |
| 4 1 1 1 | 12 5 1 2 | 12 61 | (-) 23608 | 0.008014 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | -0.008966 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.011285 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | (+) 23538 | -0.007072 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | 0.008672 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | -0.008927 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.017907 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.013523 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.022219 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | -0.017831 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | -0.015658 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | -0.013336 |
| 3 1 2 1 | 20 5 1 2 | 52 61 | (-) 23648 | -0.007805 |
| 3 1 2 1 | 22 5 1 2 | 54 61 | (-) 23650 | -0.007308 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | -0.007158 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.008227 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | -0.008355 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | -0.007427 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | 0.008119 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.010105 |
| 2 1 3 1 | 16 4 1 2 | 79 60 | (+) 23581 | 0.021506 |
| 2 1 3 1 | 16 4 1 2 | 79 60 | (-) 23581 | -0.024056 |
| 2 1 3 1 | 17 4 1 2 | 80 60 | (+) 23582 | -0.008145 |
| 2 1 3 1 | 17 4 1 2 | 80 60 | (-) 23582 | 0.008986 |
| 2 1 3 1 | 18 4 1 2 | 81 60 | (+) 23583 | -0.024055 |
| 2 1 3 1 | 18 4 1 2 | 81 60 | (-) 23583 | 0.026643 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | (+) 23586 | 0.007284 |
| 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | -0.007360 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.025233 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.027430 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | -0.022365 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.024050 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | -0.007037 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.011331 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.015512 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.010323 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.011900 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.017579 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.019431 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | 0.014829 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | -0.015754 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | (+) 23675 | 0.012792 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | (-) 23675 | -0.013597 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | 0.011176 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | -0.011755 |
| 2 1 3 1 | 20 5 1 2 | 83 61 | (+) 23679 | 0.007090 |
| 2 1 3 1 | 20 5 1 2 | 83 61 | (-) 23679 | -0.007255 |
| 2 1 3 1 | 2 6 1 2 | 65 62 | (+) 23755 | 0.009125 |
| 2 1 3 1 | 2 6 1 2 | 65 62 | (-) 23755 | -0.011348 |
| 2 1 3 1 | 4 6 1 2 | 67 62 | (+) 23757 | -0.011109 |
| 2 1 3 1 | 4 6 1 2 | 67 62 | (-) 23757 | 0.013168 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | -0.011956 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | 0.013112 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | -0.010560 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | 0.011321 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.007165 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | (+) 23849 | 0.007234 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | (-) 23849 | -0.007352 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | (+) 28975 | -0.021506 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | (-) 28975 | 0.024056 |
| 4 2 1 2 | 6 6 2 1 | 22 118 | (+) 28976 | 0.008145 |
| 4 2 1 2 | 6 6 2 1 | 22 118 | (-) 28976 | -0.008986 |
| 4 2 1 2 | 7 6 2 1 | 23 118 | (+) 28977 | 0.024055 |
| 4 2 1 2 | 7 6 2 1 | 23 118 | (-) 28977 | -0.026643 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | (+) 28980 | -0.007284 |
| 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | 0.007360 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | 0.025233 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.027430 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.008927 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | 0.017907 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.013523 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | 0.022219 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.017831 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | 0.015658 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.013336 |
| 4 2 1 2 | 9 7 2 1 | 25 119 | (-) 29073 | 0.007805 |
| 4 2 1 2 | 11 7 2 1 | 27 119 | (-) 29075 | 0.007308 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | 0.007158 |
| 4 2 1 2 | 7 8 1 1 | 7 120 | (+) 29149 | -0.009125 |
| 4 2 1 2 | 7 8 1 1 | 7 120 | (-) 29149 | 0.011348 |
| 4 2 1 2 | 9 8 1 1 | 9 120 | (+) 29151 | 0.011109 |
| 4 2 1 2 | 9 8 1 1 | 9 120 | (-) 29151 | -0.013168 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | 0.011956 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | -0.013112 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | 0.010560 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | -0.011321 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.008966 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.011285 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.008227 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | 0.008355 |
| 4 2 1 2 | 1 27 2 1 | 17 139 | (+) 30945 | 0.007090 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | 0.022365 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | -0.024050 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.011745 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.012625 |
| 3 2 2 2 | 9 6 1 1 | 41 118 | (+) 28995 | -0.010046 |
| 3 2 2 2 | 9 6 1 1 | 41 118 | (-) 28995 | 0.010796 |
| 3 2 2 2 | 16 6 1 1 | 48 118 | (+) 29002 | 0.007670 |
| 3 2 2 2 | 16 6 1 1 | 48 118 | (-) 29002 | -0.008014 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | 0.011331 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.010323 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | 0.017579 |
| 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | 0.008119 |
| 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | 0.011176 |
| 2 2 3 2 | 3 5 1 1 | 66 117 | (-) 28926 | -0.008006 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | (+) 28932 | 0.007072 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | -0.008672 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.007037 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | 0.015512 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.011900 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | 0.019431 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.015754 |
| 2 2 3 2 | 21 6 1 1 | 84 118 | (-) 29038 | 0.013597 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | 0.011755 |
| 2 2 3 2 | 25 6 1 1 | 88 118 | (-) 29042 | 0.007255 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.007427 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.010105 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.007165 |
| 2 2 3 2 | 7 8 1 1 | 70 120 | (-) 29212 | 0.007352 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.014829 |
| 2 2 3 2 | 10 19 1 1 | 73 131 | (+) 30249 | 0.012792 |
| 2 2 3 2 | 11 19 1 1 | 74 131 | (+) 30250 | 0.007234 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.196951
Printed all double excitations greater than 0.006958
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 174
Number of t2 amplitudes : 37780
Total number of amplitudes in ccsd : 37954
Iter. 1: Coupled cluster RSTAR energy : -106.5673982413608627
Iter. 1: Coupled cluster CCSD energy : -106.5561780822499145
Iter. 2: Coupled cluster CCSD energy : -106.5588193652355784
Iter. 3: Coupled cluster CCSD energy : -106.5603557023149079
Iter. 4: Coupled cluster CCSD energy : -106.5601235270039524
Iter. 5: Coupled cluster CCSD energy : -106.5599668233607389
Iter. 6: Coupled cluster CCSD energy : -106.5599607106966999
Iter. 7: Coupled cluster CCSD energy : -106.5599556918165547
Iter. 8: Coupled cluster CCSD energy : -106.5599548549055555
Iter. 9: Coupled cluster CCSD energy : -106.5599573624780874
Iter. 10: Coupled cluster CCSD energy : -106.5599572436404401
Iter. 11: Coupled cluster CCSD energy : -106.5599573934921693
Iter. 12: Coupled cluster CCSD energy : -106.5599575366061913
Iter. 13: Coupled cluster CCSD energy : -106.5599575118385758
Iter. 14: Coupled cluster CCSD energy : -106.5599574586138232
Iter. 15: Coupled cluster CCSD energy : -106.5599574415324611
Iter. 16: Coupled cluster CCSD energy : -106.5599574523277511
Iter. 17: Coupled cluster CCSD energy : -106.5599574521929043
CCSD energy converged to within 0.10D-07 is -106.559957452193
Final 2-norm of the CC vector function: 3.93000287D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.2740190389
Total RSTAR energy: -106.5673982414
Total CCSD energy: -106.5599574522
+--------------------------------------------+
! 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: 37954
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 0.2022379147 5.5031735993
2 0.2796515828 7.6097066657
3 0.3148811705 8.5683525097
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.357719537473187
@@ 1 2 -106.280305869348240
@@ 1 3 -106.245076281740239
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5032 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1220 %
Double Excitation Contribution : 4.8780 %
||T1||/||T2|| : 4.4159
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | 0.685460 |
| 1 1 | 3 2 | 59 | | -0.588870 |
| 1 1 | 6 2 | 62 | | -0.195509 |
| 1 1 | 7 2 | 63 | | -0.238736 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 59 57 | 1768 | 0.065759 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | 2010 | 0.057600 |
| 1 1 1 1 | 13 1 2 2 | 69 57 | 2403 | 0.050003 |
| 1 1 1 1 | 7 3 2 2 | 63 59 | 2012 | -0.053660 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.195061
Printed all double excitations greater than 0.044173
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6097 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2959 %
Double Excitation Contribution : 4.7041 %
||T1||/||T2|| : 4.5009
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 58 | | 0.815169 |
| 1 1 | 4 2 | 60 | | 0.457144 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 7 2 2 2 | 63 58 | 2011 | 0.057727 |
| 1 1 1 1 | 13 2 2 2 | 69 58 | 2404 | 0.061773 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9384
Printed all single excitations greater than 0.195239
Printed all double excitations greater than 0.043378
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.5684 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6034 %
Double Excitation Contribution : 4.3966 %
||T1||/||T2|| : 4.6631
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | 0.690463 |
| 1 1 | 3 2 | 59 | | 0.570067 |
| 1 1 | 6 2 | 62 | | 0.244654 |
| 1 1 | 7 2 | 63 | | 0.255114 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 13 1 2 2 | 69 57 | 2403 | 0.051065 |
| 1 1 1 1 | 7 3 2 2 | 63 59 | 2012 | 0.052565 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.195554
Printed all double excitations greater than 0.041936
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 75734
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 0.1857621459 5.0548451246
2 0.2740666224 7.4577321603
3 0.3126941872 8.5088416672
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.374195306260887
@@ 1 2 -106.285890829829626
@@ 1 3 -106.247263265028479
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0548 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7115 %
Double Excitation Contribution (+/-): 0.3360 % / 0.9525 %
||T1||/||T2|| : 8.7528
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | 0.664250 |
| 1 1 | 3 2 | 59 | | -0.612583 |
| 1 1 | 7 2 | 63 | | -0.302298 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 1 2 1 | 64 1 | (+) 2017 | -0.005799 |
| 1 1 1 1 | 14 1 2 1 | 70 1 | (+) 2416 | -0.006574 |
| 1 1 1 1 | 30 1 2 1 | 86 1 | (+) 3656 | -0.004734 |
| 1 1 1 1 | 8 3 2 1 | 64 3 | (+) 2019 | 0.005252 |
| 1 1 1 1 | 14 3 2 1 | 70 3 | (+) 2418 | 0.005990 |
| 1 1 1 1 | 1 8 2 1 | 57 8 | (-) 1604 | -0.007213 |
| 1 1 1 1 | 3 8 2 1 | 59 8 | (-) 1719 | 0.006446 |
| 1 1 1 1 | 1 14 2 1 | 57 14 | (-) 1610 | -0.008069 |
| 1 1 1 1 | 3 14 2 1 | 59 14 | (-) 1725 | 0.007261 |
| 1 1 1 1 | 1 15 2 1 | 57 15 | (-) 1611 | 0.004934 |
| 1 1 1 1 | 3 15 2 1 | 59 15 | (-) 1726 | -0.004568 |
| 1 1 1 1 | 1 23 2 1 | 57 23 | (-) 1619 | -0.005422 |
| 1 1 1 1 | 3 23 2 1 | 59 23 | (-) 1734 | 0.004873 |
| 1 1 1 1 | 1 25 2 1 | 57 25 | (-) 1621 | -0.005189 |
| 1 1 1 1 | 3 25 2 1 | 59 25 | (-) 1736 | 0.004779 |
| 1 1 1 1 | 1 31 2 1 | 57 31 | (-) 1627 | -0.004887 |
| 1 1 1 1 | 3 1 2 2 | 59 57 | (-) 1768 | 0.004905 |
| 1 1 1 1 | 6 1 2 2 | 62 57 | (-) 1948 | -0.008644 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | 0.016065 |
| 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | 0.022341 |
| 1 1 1 1 | 18 1 2 2 | 74 57 | (-) 2758 | 0.013368 |
| 1 1 1 1 | 21 1 2 2 | 77 57 | (-) 2983 | -0.012222 |
| 1 1 1 1 | 24 1 2 2 | 80 57 | (-) 3217 | -0.005599 |
| 1 1 1 1 | 26 1 2 2 | 82 57 | (-) 3378 | 0.006595 |
| 1 1 1 1 | 28 1 2 2 | 84 57 | (-) 3543 | 0.009920 |
| 1 1 1 1 | 33 1 2 2 | 89 57 | (-) 3973 | -0.004930 |
| 1 1 1 1 | 6 3 2 2 | 62 59 | (-) 1950 | 0.008662 |
| 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | -0.012353 |
| 1 1 1 1 | 13 3 2 2 | 69 59 | (-) 2405 | -0.019557 |
| 1 1 1 1 | 18 3 2 2 | 74 59 | (-) 2760 | -0.011954 |
| 1 1 1 1 | 21 3 2 2 | 77 59 | (-) 2985 | 0.011079 |
| 1 1 1 1 | 24 3 2 2 | 80 59 | (-) 3219 | 0.004760 |
| 1 1 1 1 | 26 3 2 2 | 82 59 | (-) 3380 | -0.006475 |
| 1 1 1 1 | 28 3 2 2 | 84 59 | (-) 3545 | -0.008945 |
| 1 1 1 1 | 33 3 2 2 | 89 59 | (-) 3975 | 0.004784 |
| 1 1 1 1 | 7 6 2 2 | 63 62 | (-) 2015 | -0.007065 |
| 1 1 1 1 | 13 6 2 2 | 69 62 | (-) 2408 | -0.005572 |
| 1 1 1 1 | 13 7 2 2 | 69 63 | (-) 2409 | -0.007987 |
| 1 1 1 1 | 18 7 2 2 | 74 63 | (-) 2764 | -0.005364 |
| 1 1 1 1 | 21 7 2 2 | 77 63 | (-) 2989 | 0.005048 |
| 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | -0.004772 |
| 2 1 2 1 | 2 1 1 2 | 114 57 | (+) 6498 | -0.008303 |
| 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | -0.010864 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | 0.006773 |
| 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | 0.008195 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | (+) 6727 | -0.011688 |
| 2 1 2 1 | 4 1 1 2 | 116 57 | (-) 6727 | -0.015166 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | (+) 7078 | -0.010196 |
| 2 1 2 1 | 7 1 1 2 | 119 57 | (-) 7078 | -0.012584 |
| 2 1 2 1 | 8 1 1 2 | 120 57 | (+) 7197 | -0.009364 |
| 2 1 2 1 | 8 1 1 2 | 120 57 | (-) 7197 | -0.012112 |
| 2 1 2 1 | 10 1 1 2 | 122 57 | (+) 7438 | -0.008522 |
| 2 1 2 1 | 10 1 1 2 | 122 57 | (-) 7438 | -0.010829 |
| 2 1 2 1 | 12 1 1 2 | 124 57 | (+) 7683 | -0.005527 |
| 2 1 2 1 | 12 1 1 2 | 124 57 | (-) 7683 | -0.007530 |
| 2 1 2 1 | 14 1 1 2 | 126 57 | (+) 7932 | -0.004604 |
| 2 1 2 1 | 14 1 1 2 | 126 57 | (-) 7932 | -0.005619 |
| 2 1 2 1 | 17 1 1 2 | 129 57 | (-) 8313 | -0.005876 |
| 2 1 2 1 | 2 3 1 2 | 114 59 | (+) 6500 | 0.007100 |
| 2 1 2 1 | 2 3 1 2 | 114 59 | (-) 6500 | 0.010096 |
| 2 1 2 1 | 3 3 1 2 | 115 59 | (+) 6614 | -0.005779 |
| 2 1 2 1 | 3 3 1 2 | 115 59 | (-) 6614 | -0.007227 |
| 2 1 2 1 | 4 3 1 2 | 116 59 | (+) 6729 | 0.010454 |
| 2 1 2 1 | 4 3 1 2 | 116 59 | (-) 6729 | 0.014376 |
| 2 1 2 1 | 7 3 1 2 | 119 59 | (+) 7080 | 0.008650 |
| 2 1 2 1 | 7 3 1 2 | 119 59 | (-) 7080 | 0.011005 |
| 2 1 2 1 | 8 3 1 2 | 120 59 | (+) 7199 | 0.008947 |
| 2 1 2 1 | 8 3 1 2 | 120 59 | (-) 7199 | 0.011864 |
| 2 1 2 1 | 10 3 1 2 | 122 59 | (+) 7440 | 0.007592 |
| 2 1 2 1 | 10 3 1 2 | 122 59 | (-) 7440 | 0.009880 |
| 2 1 2 1 | 12 3 1 2 | 124 59 | (-) 7685 | 0.006467 |
| 2 1 2 1 | 14 3 1 2 | 126 59 | (+) 7934 | 0.004543 |
| 2 1 2 1 | 14 3 1 2 | 126 59 | (-) 7934 | 0.005528 |
| 2 1 2 1 | 17 3 1 2 | 129 59 | (-) 8315 | 0.005277 |
| 2 1 2 1 | 2 7 1 2 | 114 63 | (-) 6504 | 0.004871 |
| 2 1 2 1 | 4 7 1 2 | 116 63 | (-) 6733 | 0.007134 |
| 2 1 2 1 | 7 7 1 2 | 119 63 | (-) 7084 | 0.004833 |
| 2 1 2 1 | 8 7 1 2 | 120 63 | (-) 7203 | 0.006161 |
| 2 1 2 1 | 10 7 1 2 | 122 63 | (-) 7444 | 0.004617 |
| 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | -0.004772 |
| 3 1 3 1 | 2 1 1 2 | 145 57 | (+) 10497 | -0.008303 |
| 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | -0.010864 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | 0.006773 |
| 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | 0.008195 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | (+) 10788 | -0.011688 |
| 3 1 3 1 | 4 1 1 2 | 147 57 | (-) 10788 | -0.015166 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | (+) 11232 | -0.010196 |
| 3 1 3 1 | 7 1 1 2 | 150 57 | (-) 11232 | -0.012584 |
| 3 1 3 1 | 8 1 1 2 | 151 57 | (+) 11382 | -0.009364 |
| 3 1 3 1 | 8 1 1 2 | 151 57 | (-) 11382 | -0.012112 |
| 3 1 3 1 | 10 1 1 2 | 153 57 | (+) 11685 | -0.008522 |
| 3 1 3 1 | 10 1 1 2 | 153 57 | (-) 11685 | -0.010829 |
| 3 1 3 1 | 12 1 1 2 | 155 57 | (+) 11992 | -0.005527 |
| 3 1 3 1 | 12 1 1 2 | 155 57 | (-) 11992 | -0.007530 |
| 3 1 3 1 | 14 1 1 2 | 157 57 | (+) 12303 | -0.004604 |
| 3 1 3 1 | 14 1 1 2 | 157 57 | (-) 12303 | -0.005619 |
| 3 1 3 1 | 17 1 1 2 | 160 57 | (-) 12777 | -0.005876 |
| 3 1 3 1 | 2 3 1 2 | 145 59 | (+) 10499 | 0.007100 |
| 3 1 3 1 | 2 3 1 2 | 145 59 | (-) 10499 | 0.010096 |
| 3 1 3 1 | 3 3 1 2 | 146 59 | (+) 10644 | -0.005779 |
| 3 1 3 1 | 3 3 1 2 | 146 59 | (-) 10644 | -0.007227 |
| 3 1 3 1 | 4 3 1 2 | 147 59 | (+) 10790 | 0.010454 |
| 3 1 3 1 | 4 3 1 2 | 147 59 | (-) 10790 | 0.014376 |
| 3 1 3 1 | 7 3 1 2 | 150 59 | (+) 11234 | 0.008650 |
| 3 1 3 1 | 7 3 1 2 | 150 59 | (-) 11234 | 0.011005 |
| 3 1 3 1 | 8 3 1 2 | 151 59 | (+) 11384 | 0.008947 |
| 3 1 3 1 | 8 3 1 2 | 151 59 | (-) 11384 | 0.011864 |
| 3 1 3 1 | 10 3 1 2 | 153 59 | (+) 11687 | 0.007592 |
| 3 1 3 1 | 10 3 1 2 | 153 59 | (-) 11687 | 0.009880 |
| 3 1 3 1 | 12 3 1 2 | 155 59 | (-) 11994 | 0.006467 |
| 3 1 3 1 | 14 3 1 2 | 157 59 | (+) 12305 | 0.004543 |
| 3 1 3 1 | 14 3 1 2 | 157 59 | (-) 12305 | 0.005528 |
| 3 1 3 1 | 17 3 1 2 | 160 59 | (-) 12779 | 0.005277 |
| 3 1 3 1 | 2 7 1 2 | 145 63 | (-) 10503 | 0.004871 |
| 3 1 3 1 | 4 7 1 2 | 147 63 | (-) 10794 | 0.007134 |
| 3 1 3 1 | 7 7 1 2 | 150 63 | (-) 11238 | 0.004833 |
| 3 1 3 1 | 8 7 1 2 | 151 63 | (-) 11388 | 0.006161 |
| 3 1 3 1 | 10 7 1 2 | 153 63 | (-) 11691 | 0.004617 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9576
Printed all single excitations greater than 0.198707
Printed all double excitations greater than 0.004540
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4577 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5364 %
Double Excitation Contribution (+/-): 0.3517 % / 1.1118 %
||T1||/||T2|| : 8.2053
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 58 | | 0.791819 |
| 1 1 | 4 2 | 60 | | 0.481331 |
| 1 1 | 6 2 | 62 | | -0.231800 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 7 2 2 2 | 63 58 | (-) 2011 | 0.025421 |
| 1 1 1 1 | 13 2 2 2 | 69 58 | (-) 2404 | 0.028872 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9560
Printed all single excitations greater than 0.198531
Printed all double excitations greater than 0.024195
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.5088 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4712 %
Double Excitation Contribution (+/-): 0.3606 % / 1.1683 %
||T1||/||T2|| : 8.0255
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | 0.731186 |
| 1 1 | 3 2 | 59 | | 0.542286 |
| 1 1 | 6 2 | 62 | | 0.229905 |
| 1 1 | 7 2 | 63 | | 0.274789 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 59 57 | (-) 1768 | 0.032546 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | 0.031529 |
| 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | 0.028033 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.198465
Printed all double excitations greater than 0.024729
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 36046
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 0.2728343333 7.4241998681
2 0.3461843003 9.4201540032
3 0.3812942902 10.3755454280
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.287123118929799
@@ 2 2 -106.213773151882449
@@ 2 3 -106.178663161982016
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4242 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4212 %
Double Excitation Contribution : 4.5788 %
||T1||/||T2|| : 4.5651
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.779176 |
| 2 1 | 2 2 | 33 | | 0.526858 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 31 41 1 1 | 93 41 | 5453 | 0.043268 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | 5457 | 0.053258 |
| 1 1 2 1 | 41 41 1 1 | 103 41 | 5463 | 0.056895 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9448
Printed all single excitations greater than 0.195368
Printed all double excitations greater than 0.042796
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4202 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4295 %
Double Excitation Contribution : 4.5705 %
||T1||/||T2|| : 4.5694
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | -0.554960 |
| 2 1 | 2 2 | 33 | | 0.738775 |
| 2 1 | 4 2 | 35 | | 0.290317 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 43 1 1 | 3 43 | 5631 | 0.051106 |
| 2 1 1 1 | 9 43 1 1 | 9 43 | 5637 | 0.053027 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.195376
Printed all double excitations greater than 0.042757
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.3755 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3757 %
Double Excitation Contribution : 4.6243 %
||T1||/||T2|| : 4.5414
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 2 | 34 | | 0.941328 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 44 2 1 | 39 44 | 5801 | 0.050396 |
| 2 1 1 1 | 12 44 2 1 | 43 44 | 5805 | 0.064309 |
| 2 1 1 1 | 18 44 2 1 | 49 44 | 5811 | 0.070159 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9475
Printed all single excitations greater than 0.195321
Printed all double excitations greater than 0.043009
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 71958
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 0.2705610926 7.3623418436
2 0.3445191633 9.3748433208
3 0.3795376672 10.3277452854
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.289396359571384
@@ 2 2 -106.215438288870942
@@ 2 3 -106.180419784953585
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3623 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5323 %
Double Excitation Contribution (+/-): 0.3316 % / 1.1361 %
||T1||/||T2|| : 8.1935
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.775285 |
| 2 1 | 2 2 | 33 | | 0.548533 |
| 2 1 | 4 2 | 35 | | 0.208549 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | -0.026316 |
| 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | -0.028321 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.198527
Printed all double excitations greater than 0.024230
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3748 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4952 %
Double Excitation Contribution (+/-): 0.3498 % / 1.1550 %
||T1||/||T2|| : 8.0904
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | -0.584775 |
| 2 1 | 2 2 | 33 | | 0.730591 |
| 2 1 | 4 2 | 35 | | 0.304717 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.024565 |
| 2 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.026279 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.198490
Printed all double excitations greater than 0.024534
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.3277 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5027 %
Double Excitation Contribution (+/-): 0.3457 % / 1.1517 %
||T1||/||T2|| : 8.1108
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 2 | 34 | | 0.951708 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 44 2 1 | 39 44 | (-) 5801 | -0.024917 |
| 2 1 1 1 | 12 44 2 1 | 43 44 | (-) 5805 | -0.031581 |
| 2 1 1 1 | 18 44 2 1 | 49 44 | (-) 5811 | -0.034840 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9532
Printed all single excitations greater than 0.198497
Printed all double excitations greater than 0.024473
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 36046
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 0.2728343333 7.4241998681
2 0.3461843003 9.4201540032
3 0.3812942902 10.3755454280
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.287123118929799
@@ 3 2 -106.213773151882435
@@ 3 3 -106.178663161981888
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4242 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4212 %
Double Excitation Contribution : 4.5788 %
||T1||/||T2|| : 4.5651
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.779176 |
| 3 1 | 2 2 | 33 | | 0.526858 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 15 41 1 1 | 93 41 | 5453 | 0.043268 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | 5457 | 0.053258 |
| 1 1 3 1 | 25 41 1 1 | 103 41 | 5463 | 0.056895 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9448
Printed all single excitations greater than 0.195368
Printed all double excitations greater than 0.042796
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4202 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4295 %
Double Excitation Contribution : 4.5705 %
||T1||/||T2|| : 4.5694
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | -0.554960 |
| 3 1 | 2 2 | 33 | | 0.738775 |
| 3 1 | 4 2 | 35 | | 0.290317 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 43 1 1 | 3 43 | 5631 | 0.051106 |
| 3 1 1 1 | 9 43 1 1 | 9 43 | 5637 | 0.053027 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.195376
Printed all double excitations greater than 0.042757
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.3755 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3757 %
Double Excitation Contribution : 4.6243 %
||T1||/||T2|| : 4.5414
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 2 | 34 | | 0.941328 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 44 2 1 | 39 44 | 5801 | 0.050396 |
| 3 1 1 1 | 12 44 2 1 | 43 44 | 5805 | 0.064309 |
| 3 1 1 1 | 18 44 2 1 | 49 44 | 5811 | 0.070159 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9475
Printed all single excitations greater than 0.195321
Printed all double excitations greater than 0.043009
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 71958
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 0.2705610926 7.3623418436
2 0.3445191633 9.3748433208
3 0.3795376672 10.3277452854
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.289396359571370
@@ 3 2 -106.215438288870942
@@ 3 3 -106.180419784953457
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3623 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5323 %
Double Excitation Contribution (+/-): 0.3316 % / 1.1361 %
||T1||/||T2|| : 8.1935
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.775285 |
| 3 1 | 2 2 | 33 | | 0.548533 |
| 3 1 | 4 2 | 35 | | 0.208549 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | -0.026316 |
| 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | -0.028321 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.198527
Printed all double excitations greater than 0.024230
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3748 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4952 %
Double Excitation Contribution (+/-): 0.3498 % / 1.1550 %
||T1||/||T2|| : 8.0904
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | -0.584775 |
| 3 1 | 2 2 | 33 | | 0.730591 |
| 3 1 | 4 2 | 35 | | 0.304717 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.024565 |
| 3 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.026279 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.198490
Printed all double excitations greater than 0.024534
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.3277 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5027 %
Double Excitation Contribution (+/-): 0.3457 % / 1.1517 %
||T1||/||T2|| : 8.1108
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 2 | 34 | | 0.951708 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 44 2 1 | 39 44 | (-) 5801 | -0.024917 |
| 3 1 1 1 | 12 44 2 1 | 43 44 | (-) 5805 | -0.031581 |
| 3 1 1 1 | 18 44 2 1 | 49 44 | (-) 5811 | -0.034840 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9532
Printed all single excitations greater than 0.198497
Printed all double excitations greater than 0.024473
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 34406
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 0.3761822204 10.2364389313
2 0.4779727842 13.0063010723
3 0.4796096244 13.0508417617
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.183775231827099
@@ 4 2 -106.081984668010108
@@ 4 3 -106.080347827744674
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2364 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4196 %
Double Excitation Contribution : 4.5804 %
||T1||/||T2|| : 4.5642
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 17 | | 0.960562 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 7 31 2 1 | 23 31 | 20799 | 0.052396 |
| 4 1 1 1 | 11 31 2 1 | 27 31 | 20803 | 0.064690 |
| 3 1 2 1 | 1 31 1 1 | 33 31 | 20809 | 0.069516 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.195366
Printed all double excitations greater than 0.042804
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0063 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6251 %
Double Excitation Contribution : 4.3749 %
||T1||/||T2|| : 4.6752
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 | 64 | | 0.550827 |
| 2 3 | 2 1 | 65 | | 0.370081 |
| 3 2 | 1 1 | 33 | | 0.550827 |
| 3 2 | 2 1 | 34 | | 0.370081 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 13 1 1 1 | 91 1 | 91 | -0.009701 |
| 1 2 3 1 | 49 1 1 1 | 127 1 | 127 | -0.009635 |
| 3 1 1 2 | 1 9 1 1 | 1 71 | 9381 | -0.009635 |
| 3 1 1 2 | 1 45 1 1 | 1 107 | 14205 | 0.009701 |
| 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | 0.012018 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.018368 |
| 4 1 1 1 | 5 5 1 2 | 5 61 | 23601 | -0.015834 |
| 4 1 1 1 | 10 5 1 2 | 10 61 | 23606 | 0.008476 |
| 4 1 1 1 | 12 5 1 2 | 12 61 | 23608 | 0.012342 |
| 4 1 1 1 | 6 6 2 2 | 22 62 | 23712 | 0.008751 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.015620 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.011258 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.021148 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | 0.013346 |
| 3 1 2 1 | 13 4 1 2 | 45 60 | 23547 | 0.008527 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.010204 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | -0.021802 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.017005 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | -0.030394 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.026023 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | -0.024674 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.022282 |
| 3 1 2 1 | 20 5 1 2 | 52 61 | 23648 | -0.012881 |
| 3 1 2 1 | 22 5 1 2 | 54 61 | 23650 | -0.012862 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.009600 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.012706 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.016575 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | -0.017359 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | -0.014580 |
| 3 1 2 1 | 8 7 1 2 | 40 63 | 23824 | -0.008936 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.013682 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.009480 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | -0.017753 |
| 2 1 3 1 | 16 4 1 2 | 79 60 | 23581 | -0.020640 |
| 2 1 3 1 | 17 4 1 2 | 80 60 | 23582 | 0.008669 |
| 2 1 3 1 | 18 4 1 2 | 81 60 | 23583 | 0.025293 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.030678 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | 0.031603 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.008851 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | -0.018284 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.014217 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | -0.024664 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.021270 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | -0.019312 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.017617 |
| 2 1 3 1 | 20 5 1 2 | 83 61 | 23679 | -0.010883 |
| 2 1 3 1 | 22 5 1 2 | 85 61 | 23681 | -0.009659 |
| 2 1 3 1 | 25 5 1 2 | 88 61 | 23684 | -0.009898 |
| 2 1 3 1 | 2 6 1 2 | 65 62 | 23755 | -0.013929 |
| 2 1 3 1 | 4 6 1 2 | 67 62 | 23757 | 0.017419 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | 0.020370 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | 0.020164 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | 0.011774 |
| 2 1 3 1 | 22 6 1 2 | 85 62 | 23775 | -0.010456 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.013461 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | 23849 | -0.014121 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | -0.011617 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | 28975 | -0.020640 |
| 4 2 1 2 | 6 6 2 1 | 22 118 | 28976 | 0.008669 |
| 4 2 1 2 | 7 6 2 1 | 23 118 | 28977 | 0.025293 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | 0.030678 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.010204 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | -0.021802 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.017005 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | -0.030394 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.026023 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | -0.024674 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.022282 |
| 4 2 1 2 | 9 7 2 1 | 25 119 | 29073 | -0.012881 |
| 4 2 1 2 | 11 7 2 1 | 27 119 | 29075 | -0.012862 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | -0.009600 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.012706 |
| 4 2 1 2 | 7 8 1 1 | 7 120 | 29149 | -0.013929 |
| 4 2 1 2 | 9 8 1 1 | 9 120 | 29151 | 0.017419 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | 0.020370 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | 0.020164 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | 0.011774 |
| 4 2 1 2 | 11 8 2 1 | 27 120 | 29169 | -0.010456 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.015620 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | 0.011258 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.021148 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.016575 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | -0.017359 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.014580 |
| 4 2 1 2 | 13 9 1 1 | 13 121 | 29249 | -0.008936 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | 0.031603 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.018368 |
| 3 2 2 2 | 9 6 1 1 | 41 118 | 28995 | -0.015834 |
| 3 2 2 2 | 14 6 1 1 | 46 118 | 29000 | 0.008476 |
| 3 2 2 2 | 16 6 1 1 | 48 118 | 29002 | 0.012342 |
| 3 2 2 2 | 26 7 1 1 | 58 119 | 29106 | 0.008751 |
| 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | 0.012018 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | 0.013346 |
| 2 2 3 2 | 18 5 1 1 | 81 117 | 28941 | 0.008527 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.008851 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | -0.018284 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.014217 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | -0.024664 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.021270 |
| 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | -0.019312 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | -0.017617 |
| 2 2 3 2 | 25 6 1 1 | 88 118 | 29042 | -0.010883 |
| 2 2 3 2 | 27 6 1 1 | 90 118 | 29044 | -0.009659 |
| 2 2 3 2 | 30 6 1 1 | 93 118 | 29047 | -0.009898 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.013682 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | 0.009480 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.017753 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.013461 |
| 2 2 3 2 | 7 8 1 1 | 70 120 | 29212 | -0.014121 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.011617 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9551
Printed all single excitations greater than 0.195576
Printed all double excitations greater than 0.008367
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.0508 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7651 %
Double Excitation Contribution : 4.2349 %
||T1||/||T2|| : 4.7553
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 | 64 | | 0.554819 |
| 2 3 | 2 1 | 65 | | 0.366530 |
| 3 2 | 1 1 | 33 | | -0.554819 |
| 3 2 | 2 1 | 34 | | -0.366530 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 13 1 1 1 | 91 1 | 91 | 0.009790 |
| 1 2 3 1 | 49 1 1 1 | 127 1 | 127 | 0.009790 |
| 3 1 1 2 | 1 9 1 1 | 1 71 | 9381 | -0.009790 |
| 3 1 1 2 | 1 45 1 1 | 1 107 | 14205 | 0.009790 |
| 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | -0.012078 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | -0.018501 |
| 4 1 1 1 | 5 5 1 2 | 5 61 | 23601 | 0.015942 |
| 4 1 1 1 | 10 5 1 2 | 10 61 | 23606 | -0.008533 |
| 4 1 1 1 | 12 5 1 2 | 12 61 | 23608 | -0.012428 |
| 4 1 1 1 | 6 6 2 2 | 22 62 | 23712 | -0.008634 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | 0.013135 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | -0.010234 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.020054 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | -0.013427 |
| 3 1 2 1 | 13 4 1 2 | 45 60 | 23547 | -0.008581 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | 0.008794 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.020944 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.016740 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | 0.030207 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | 0.026062 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | 0.024692 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | 0.022360 |
| 3 1 2 1 | 20 5 1 2 | 52 61 | 23648 | 0.012934 |
| 3 1 2 1 | 22 5 1 2 | 54 61 | 23650 | 0.012899 |
| 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | 0.009638 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | 0.012766 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.016063 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | 0.016868 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.014262 |
| 3 1 2 1 | 8 7 1 2 | 40 63 | 23824 | 0.008740 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | 0.013135 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | -0.009201 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.017296 |
| 2 1 3 1 | 16 4 1 2 | 79 60 | 23581 | 0.020811 |
| 2 1 3 1 | 17 4 1 2 | 80 60 | 23582 | -0.008735 |
| 2 1 3 1 | 18 4 1 2 | 81 60 | 23583 | -0.025505 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.030921 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | -0.031833 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | 0.008794 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.018237 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.014218 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | 0.024731 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | 0.021384 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | 0.019440 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | 0.017753 |
| 2 1 3 1 | 20 5 1 2 | 83 61 | 23679 | 0.010968 |
| 2 1 3 1 | 22 5 1 2 | 85 61 | 23681 | 0.009746 |
| 2 1 3 1 | 25 5 1 2 | 88 61 | 23684 | 0.009988 |
| 2 1 3 1 | 2 6 1 2 | 65 62 | 23755 | 0.013864 |
| 2 1 3 1 | 4 6 1 2 | 67 62 | 23757 | -0.017343 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | -0.020242 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | -0.019976 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | -0.011662 |
| 2 1 3 1 | 22 6 1 2 | 85 62 | 23775 | 0.010348 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.013261 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | 23849 | 0.013965 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.011527 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | 28975 | -0.020811 |
| 4 2 1 2 | 6 6 2 1 | 22 118 | 28976 | 0.008735 |
| 4 2 1 2 | 7 6 2 1 | 23 118 | 28977 | 0.025505 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | 0.030921 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.008794 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | -0.020944 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.016740 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | -0.030207 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.026062 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | -0.024692 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.022360 |
| 4 2 1 2 | 9 7 2 1 | 25 119 | 29073 | -0.012934 |
| 4 2 1 2 | 11 7 2 1 | 27 119 | 29075 | -0.012899 |
| 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | -0.009638 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.012766 |
| 4 2 1 2 | 7 8 1 1 | 7 120 | 29149 | -0.013864 |
| 4 2 1 2 | 9 8 1 1 | 9 120 | 29151 | 0.017343 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | 0.020242 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | 0.019976 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | 0.011662 |
| 4 2 1 2 | 11 8 2 1 | 27 120 | 29169 | -0.010348 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.013135 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | 0.010234 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.020054 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.016063 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | -0.016868 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.014262 |
| 4 2 1 2 | 13 9 1 1 | 13 121 | 29249 | -0.008740 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | 0.031833 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.018501 |
| 3 2 2 2 | 9 6 1 1 | 41 118 | 28995 | -0.015942 |
| 3 2 2 2 | 14 6 1 1 | 46 118 | 29000 | 0.008533 |
| 3 2 2 2 | 16 6 1 1 | 48 118 | 29002 | 0.012428 |
| 3 2 2 2 | 26 7 1 1 | 58 119 | 29106 | 0.008634 |
| 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | 0.012078 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | 0.013427 |
| 2 2 3 2 | 18 5 1 1 | 81 117 | 28941 | 0.008581 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.008794 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | -0.018237 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.014218 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | -0.024731 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.021384 |
| 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | -0.019440 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | -0.017753 |
| 2 2 3 2 | 25 6 1 1 | 88 118 | 29042 | -0.010968 |
| 2 2 3 2 | 27 6 1 1 | 90 118 | 29044 | -0.009746 |
| 2 2 3 2 | 30 6 1 1 | 93 118 | 29047 | -0.009988 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.013135 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | 0.009201 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.017296 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.013261 |
| 2 2 3 2 | 7 8 1 1 | 70 120 | 29212 | -0.013965 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.011527 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9567
Printed all single excitations greater than 0.195719
Printed all double excitations greater than 0.008232
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 68718
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 0.3763080584 10.2398631574
2 0.4745881040 12.9141992397
3 0.4792150305 13.0401043148
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.183649393830237
@@ 4 2 -106.085369348182894
@@ 4 3 -106.080742421669768
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2399 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4629 %
Double Excitation Contribution (+/-): 0.3646 % / 1.1725 %
||T1||/||T2|| : 8.0035
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 17 | | 0.975903 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 7 31 2 1 | 23 31 | (-) 20799 | -0.026323 |
| 4 1 1 1 | 11 31 2 1 | 27 31 | (-) 20803 | -0.032804 |
| 3 1 2 1 | 1 31 1 1 | 33 31 | (-) 20809 | -0.035297 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.198457
Printed all double excitations greater than 0.024796
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9142 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5281 %
Double Excitation Contribution (+/-): 0.4165 % / 1.0554 %
||T1||/||T2|| : 8.1817
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 | 64 | | 0.541471 |
| 2 3 | 2 1 | 65 | | 0.388088 |
| 3 2 | 1 1 | 33 | | 0.541471 |
| 3 2 | 2 1 | 34 | | 0.388088 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 14 4 2 2 | 30 60 | (-) 23532 | -0.005898 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.007686 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.009032 |
| 4 1 1 1 | 5 5 1 2 | 5 61 | (+) 23601 | -0.006649 |
| 4 1 1 1 | 5 5 1 2 | 5 61 | (-) 23601 | 0.007790 |
| 4 1 1 1 | 12 5 1 2 | 12 61 | (+) 23608 | 0.005270 |
| 4 1 1 1 | 12 5 1 2 | 12 61 | (-) 23608 | -0.006067 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.006783 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.005364 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.010495 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | -0.006555 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | 0.010137 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.008119 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | 0.014706 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.012708 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | 0.012076 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.010935 |
| 3 1 2 1 | 20 5 1 2 | 52 61 | (-) 23648 | 0.006322 |
| 3 1 2 1 | 22 5 1 2 | 54 61 | (-) 23650 | 0.006324 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | 0.006250 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.008524 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | 0.008950 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | 0.007614 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.005450 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | -0.005667 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.008588 |
| 2 1 3 1 | 16 4 1 2 | 79 60 | (+) 23581 | -0.008759 |
| 2 1 3 1 | 16 4 1 2 | 79 60 | (-) 23581 | 0.010235 |
| 2 1 3 1 | 18 4 1 2 | 81 60 | (+) 23583 | 0.010715 |
| 2 1 3 1 | 18 4 1 2 | 81 60 | (-) 23583 | -0.012527 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | 0.013045 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | -0.015139 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | 0.013431 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | -0.015551 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | -0.005125 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | 0.008281 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.005128 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.006701 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | -0.009432 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | 0.011837 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.008734 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.010348 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | (+) 23675 | -0.007733 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | (-) 23675 | 0.009419 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.007236 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.008628 |
| 2 1 3 1 | 20 5 1 2 | 83 61 | (-) 23679 | 0.005334 |
| 2 1 3 1 | 25 5 1 2 | 88 61 | (-) 23684 | 0.004860 |
| 2 1 3 1 | 2 6 1 2 | 65 62 | (+) 23755 | -0.005979 |
| 2 1 3 1 | 2 6 1 2 | 65 62 | (-) 23755 | 0.007499 |
| 2 1 3 1 | 4 6 1 2 | 67 62 | (+) 23757 | 0.007582 |
| 2 1 3 1 | 4 6 1 2 | 67 62 | (-) 23757 | -0.009341 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | 0.009119 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | -0.010825 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | 0.009106 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | -0.010635 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | 0.005271 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | -0.006195 |
| 2 1 3 1 | 22 6 1 2 | 85 62 | (-) 23775 | 0.005504 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.005490 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.006828 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | (+) 23849 | -0.005754 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | (-) 23849 | 0.007199 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | -0.005027 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | 0.006021 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | (+) 28975 | -0.008759 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | (-) 28975 | 0.010235 |
| 4 2 1 2 | 7 6 2 1 | 23 118 | (+) 28977 | 0.010715 |
| 4 2 1 2 | 7 6 2 1 | 23 118 | (-) 28977 | -0.012527 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | 0.013045 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.015139 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | 0.010137 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.008119 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | 0.014706 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.012708 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | 0.012076 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.010935 |
| 4 2 1 2 | 9 7 2 1 | 25 119 | (-) 29073 | 0.006322 |
| 4 2 1 2 | 11 7 2 1 | 27 119 | (-) 29075 | 0.006324 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | 0.006250 |
| 4 2 1 2 | 7 8 1 1 | 7 120 | (+) 29149 | -0.005979 |
| 4 2 1 2 | 7 8 1 1 | 7 120 | (-) 29149 | 0.007499 |
| 4 2 1 2 | 9 8 1 1 | 9 120 | (+) 29151 | 0.007582 |
| 4 2 1 2 | 9 8 1 1 | 9 120 | (-) 29151 | -0.009341 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | 0.009119 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | -0.010825 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | 0.009106 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | -0.010635 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | 0.005271 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | -0.006195 |
| 4 2 1 2 | 11 8 2 1 | 27 120 | (-) 29169 | 0.005504 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.006783 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | -0.005364 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.010495 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.008524 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | 0.008950 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.007614 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | 0.013431 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | -0.015551 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.007686 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.009032 |
| 3 2 2 2 | 9 6 1 1 | 41 118 | (+) 28995 | -0.006649 |
| 3 2 2 2 | 9 6 1 1 | 41 118 | (-) 28995 | 0.007790 |
| 3 2 2 2 | 16 6 1 1 | 48 118 | (+) 29002 | 0.005270 |
| 3 2 2 2 | 16 6 1 1 | 48 118 | (-) 29002 | -0.006067 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | 0.005125 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.005128 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | 0.009432 |
| 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | 0.005667 |
| 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | 0.007236 |
| 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | 0.005027 |
| 2 2 3 2 | 3 5 1 1 | 66 117 | (-) 28926 | -0.005898 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | -0.006555 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | 0.008281 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.006701 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | 0.011837 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.010348 |
| 2 2 3 2 | 21 6 1 1 | 84 118 | (-) 29038 | 0.009419 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | 0.008628 |
| 2 2 3 2 | 25 6 1 1 | 88 118 | (-) 29042 | 0.005334 |
| 2 2 3 2 | 30 6 1 1 | 93 118 | (-) 29047 | 0.004860 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.005450 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.008588 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.006828 |
| 2 2 3 2 | 7 8 1 1 | 70 120 | (-) 29212 | 0.007199 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.006021 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.008734 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.005490 |
| 2 2 3 2 | 10 19 1 1 | 73 131 | (+) 30249 | 0.007733 |
| 2 2 3 2 | 11 19 1 1 | 74 131 | (+) 30250 | 0.005754 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9474
Printed all single excitations greater than 0.198523
Printed all double excitations greater than 0.004853
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.0401 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4737 %
Double Excitation Contribution (+/-): 0.4282 % / 1.0981 %
||T1||/||T2|| : 8.0323
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 | 64 | | 0.560818 |
| 2 3 | 2 1 | 65 | | 0.373241 |
| 3 2 | 1 1 | 33 | | -0.560818 |
| 3 2 | 2 1 | 34 | | -0.373241 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 14 4 2 2 | 30 60 | (-) 23532 | 0.006118 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.007956 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.009350 |
| 4 1 1 1 | 5 5 1 2 | 5 61 | (+) 23601 | 0.006879 |
| 4 1 1 1 | 5 5 1 2 | 5 61 | (-) 23601 | -0.008061 |
| 4 1 1 1 | 12 5 1 2 | 12 61 | (+) 23608 | -0.005456 |
| 4 1 1 1 | 12 5 1 2 | 12 61 | (-) 23608 | 0.006283 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | -0.007699 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.005606 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.010543 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | 0.006791 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | -0.005144 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.011023 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.008617 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.015435 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | -0.013237 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | -0.012564 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | -0.011357 |
| 3 1 2 1 | 20 5 1 2 | 52 61 | (-) 23648 | -0.006565 |
| 3 1 2 1 | 22 5 1 2 | 54 61 | (-) 23650 | -0.006563 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | -0.006484 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.008346 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | -0.008757 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.007382 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | -0.005438 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | 0.005776 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.008404 |
| 2 1 3 1 | 16 4 1 2 | 79 60 | (+) 23581 | 0.009066 |
| 2 1 3 1 | 16 4 1 2 | 79 60 | (-) 23581 | -0.010570 |
| 2 1 3 1 | 18 4 1 2 | 81 60 | (+) 23583 | -0.011092 |
| 2 1 3 1 | 18 4 1 2 | 81 60 | (-) 23583 | 0.012931 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.013501 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.015642 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | -0.013898 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.016092 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.005537 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.008673 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.005474 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.006998 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.010016 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.012300 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | 0.009242 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | -0.010735 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | (+) 23675 | 0.008161 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | (-) 23675 | -0.009727 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | 0.007619 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | -0.008914 |
| 2 1 3 1 | 20 5 1 2 | 83 61 | (-) 23679 | -0.005516 |
| 2 1 3 1 | 25 5 1 2 | 88 61 | (-) 23684 | -0.005017 |
| 2 1 3 1 | 2 6 1 2 | 65 62 | (+) 23755 | 0.005708 |
| 2 1 3 1 | 2 6 1 2 | 65 62 | (-) 23755 | -0.007160 |
| 2 1 3 1 | 4 6 1 2 | 67 62 | (+) 23757 | -0.007262 |
| 2 1 3 1 | 4 6 1 2 | 67 62 | (-) 23757 | 0.008922 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | -0.008729 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | 0.010340 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | -0.008700 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | 0.010180 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | -0.005045 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | 0.005938 |
| 2 1 3 1 | 22 6 1 2 | 85 62 | (-) 23775 | -0.005279 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.005512 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.006569 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | (+) 23849 | 0.005845 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | (-) 23849 | -0.006916 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | 0.005041 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.005747 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | (+) 28975 | -0.009066 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | (-) 28975 | 0.010570 |
| 4 2 1 2 | 7 6 2 1 | 23 118 | (+) 28977 | 0.011092 |
| 4 2 1 2 | 7 6 2 1 | 23 118 | (-) 28977 | -0.012931 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | 0.013501 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.015642 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.005144 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | 0.011023 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.008617 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | 0.015435 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.013237 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | 0.012564 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.011357 |
| 4 2 1 2 | 9 7 2 1 | 25 119 | (-) 29073 | 0.006565 |
| 4 2 1 2 | 11 7 2 1 | 27 119 | (-) 29075 | 0.006563 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | 0.006484 |
| 4 2 1 2 | 7 8 1 1 | 7 120 | (+) 29149 | -0.005708 |
| 4 2 1 2 | 7 8 1 1 | 7 120 | (-) 29149 | 0.007160 |
| 4 2 1 2 | 9 8 1 1 | 9 120 | (+) 29151 | 0.007262 |
| 4 2 1 2 | 9 8 1 1 | 9 120 | (-) 29151 | -0.008922 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | 0.008729 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | -0.010340 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | 0.008700 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | -0.010180 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | 0.005045 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | -0.005938 |
| 4 2 1 2 | 11 8 2 1 | 27 120 | (-) 29169 | 0.005279 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.007699 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | -0.005606 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.010543 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.008346 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | 0.008757 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.007382 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | 0.013898 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | -0.016092 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.007956 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.009350 |
| 3 2 2 2 | 9 6 1 1 | 41 118 | (+) 28995 | -0.006879 |
| 3 2 2 2 | 9 6 1 1 | 41 118 | (-) 28995 | 0.008061 |
| 3 2 2 2 | 16 6 1 1 | 48 118 | (+) 29002 | 0.005456 |
| 3 2 2 2 | 16 6 1 1 | 48 118 | (-) 29002 | -0.006283 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | 0.005537 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.005474 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | 0.010016 |
| 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | 0.005776 |
| 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | 0.007619 |
| 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | 0.005041 |
| 2 2 3 2 | 3 5 1 1 | 66 117 | (-) 28926 | -0.006118 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | -0.006791 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | 0.008673 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.006998 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | 0.012300 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.010735 |
| 2 2 3 2 | 21 6 1 1 | 84 118 | (-) 29038 | 0.009727 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | 0.008914 |
| 2 2 3 2 | 25 6 1 1 | 88 118 | (-) 29042 | 0.005516 |
| 2 2 3 2 | 30 6 1 1 | 93 118 | (-) 29047 | 0.005017 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.005438 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.008404 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.006569 |
| 2 2 3 2 | 7 8 1 1 | 70 120 | (-) 29212 | 0.006916 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.005747 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.009242 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.005512 |
| 2 2 3 2 | 10 19 1 1 | 73 131 | (+) 30249 | 0.008161 |
| 2 2 3 2 | 11 19 1 1 | 74 131 | (+) 30250 | 0.005845 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9582
Printed all single excitations greater than 0.198468
Printed all double excitations greater than 0.004942
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 174
Number of t2 amplitudes : 37780
Total number of amplitudes in ccsd : 37954
Iter. 1: Coupled cluster RSTAR energy : -106.5599574521929043
Iter. 1: Coupled cluster CC3 energy : -106.5695785439047540
Iter. 2: Coupled cluster CC3 energy : -106.5690455235788505
Iter. 3: Coupled cluster CC3 energy : -106.5691519113460544
Iter. 4: Coupled cluster CC3 energy : -106.5692193615200409
Iter. 5: Coupled cluster CC3 energy : -106.5692355450968591
Iter. 6: Coupled cluster CC3 energy : -106.5692283191672232
Iter. 7: Coupled cluster CC3 energy : -106.5692319598781381
Iter. 8: Coupled cluster CC3 energy : -106.5692332090114860
Iter. 9: Coupled cluster CC3 energy : -106.5692326543128843
Iter. 10: Coupled cluster CC3 energy : -106.5692327550613925
Iter. 11: Coupled cluster CC3 energy : -106.5692327579604921
CC3 energy converged to within 0.10D-07 is -106.569232757960
Final 2-norm of the CC vector function: 1.25377266D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.2740190389
Total RSTAR energy: -106.5599574522
Total CC3 energy: -106.5692327580
+--------------------------------------------+
! 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: 37954
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= 0.314881
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1993525360 5.4246584491
2 0.2780441081 7.5659650539
3 0.3137478458 8.5375131763
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.369880222004412
@@ 1 2 -106.291188649820583
@@ 1 3 -106.255484912190468
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4247 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9158 %
Double Excitation Contribution : 9.0842 %
||T1||/||T2|| : 3.1636
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | 0.669221 |
| 1 1 | 3 2 | 59 | | -0.578166 |
| 1 1 | 6 2 | 62 | | -0.190825 |
| 1 1 | 7 2 | 63 | | -0.235191 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 59 57 | 1768 | 0.115026 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | 2010 | 0.091823 |
| 1 1 1 1 | 13 1 2 2 | 69 57 | 2403 | 0.065134 |
| 1 1 1 1 | 7 3 2 2 | 63 59 | 2012 | -0.083757 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9523
Printed all single excitations greater than 0.190700
Printed all double excitations greater than 0.060280
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5660 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6112 %
Double Excitation Contribution : 8.3888 %
||T1||/||T2|| : 3.3046
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 58 | | 0.795884 |
| 1 1 | 4 2 | 60 | | 0.453760 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 58 57 | 1710 | -0.063894 |
| 1 1 1 1 | 3 2 2 2 | 59 58 | 1769 | 0.072534 |
| 1 1 1 1 | 7 2 2 2 | 63 58 | 2011 | 0.090158 |
| 1 1 1 1 | 13 2 2 2 | 69 58 | 2404 | 0.081014 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9292
Printed all single excitations greater than 0.191427
Printed all double excitations greater than 0.057927
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.5375 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2041 %
Double Excitation Contribution : 7.7959 %
||T1||/||T2|| : 3.4391
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | 0.677993 |
| 1 1 | 3 2 | 59 | | 0.559018 |
| 1 1 | 6 2 | 62 | | 0.240293 |
| 1 1 | 7 2 | 63 | | 0.252421 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 57 57 | 1653 | -0.058635 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | 2010 | 0.059370 |
| 1 1 1 1 | 13 1 2 2 | 69 57 | 2403 | 0.069036 |
| 1 1 1 1 | 7 3 2 2 | 63 59 | 2012 | 0.083304 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9551
Printed all single excitations greater than 0.192046
Printed all double excitations greater than 0.055842
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= 0.313748
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.199354 5.424697
2 0.278044 7.565963
3 0.313749 8.537535
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -106.255484111591940
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4247 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9158 %
Double Excitation Contribution : 9.0842 %
||T1||/||T2|| : 3.1636
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | 0.669220 |
| 1 1 | 3 2 | 59 | | -0.578166 |
| 1 1 | 6 2 | 62 | | -0.190826 |
| 1 1 | 7 2 | 63 | | -0.235192 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 59 57 | 1768 | 0.115025 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | 2010 | 0.091821 |
| 1 1 1 1 | 13 1 2 2 | 69 57 | 2403 | 0.065133 |
| 1 1 1 1 | 7 3 2 2 | 63 59 | 2012 | -0.083759 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9523
Printed all single excitations greater than 0.190700
Printed all double excitations greater than 0.060280
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5660 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6112 %
Double Excitation Contribution : 8.3888 %
||T1||/||T2|| : 3.3046
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 58 | | 0.795884 |
| 1 1 | 4 2 | 60 | | 0.453762 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 58 57 | 1710 | -0.063893 |
| 1 1 1 1 | 3 2 2 2 | 59 58 | 1769 | 0.072535 |
| 1 1 1 1 | 7 2 2 2 | 63 58 | 2011 | 0.090158 |
| 1 1 1 1 | 13 2 2 2 | 69 58 | 2404 | 0.081014 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9292
Printed all single excitations greater than 0.191427
Printed all double excitations greater than 0.057927
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.5375 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2069 %
Double Excitation Contribution : 7.7931 %
||T1||/||T2|| : 3.4397
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | 0.678010 |
| 1 1 | 3 2 | 59 | | 0.559034 |
| 1 1 | 6 2 | 62 | | 0.240286 |
| 1 1 | 7 2 | 63 | | 0.252410 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 57 57 | 1653 | -0.058608 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | 2010 | 0.059351 |
| 1 1 1 1 | 13 1 2 2 | 69 57 | 2403 | 0.069023 |
| 1 1 1 1 | 7 3 2 2 | 63 59 | 2012 | 0.083275 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9552
Printed all single excitations greater than 0.192049
Printed all double excitations greater than 0.055832
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= 0.278044
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.199413 5.426294
2 0.278072 7.566724
Converged root to diff. -0.000028 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -106.291160757261594
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4263 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0380 %
Double Excitation Contribution : 8.9620 %
||T1||/||T2|| : 3.1872
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | 0.669709 |
| 1 1 | 3 2 | 59 | | -0.578503 |
| 1 1 | 6 2 | 62 | | -0.190895 |
| 1 1 | 7 2 | 63 | | -0.235314 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 59 57 | 1768 | 0.113610 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | 2010 | 0.090941 |
| 1 1 1 1 | 13 1 2 2 | 69 57 | 2403 | 0.064851 |
| 1 1 1 1 | 7 3 2 2 | 63 59 | 2012 | -0.083022 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9525
Printed all single excitations greater than 0.190828
Printed all double excitations greater than 0.059873
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5667 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7109 %
Double Excitation Contribution : 8.2891 %
||T1||/||T2|| : 3.3263
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 58 | | 0.796364 |
| 1 1 | 4 2 | 60 | | 0.453916 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 58 57 | 1710 | -0.063050 |
| 1 1 1 1 | 3 2 2 2 | 59 58 | 1769 | 0.071639 |
| 1 1 1 1 | 7 2 2 2 | 63 58 | 2011 | 0.089343 |
| 1 1 1 1 | 13 2 2 2 | 69 58 | 2404 | 0.080651 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9294
Printed all single excitations greater than 0.191532
Printed all double excitations greater than 0.057582
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.199413
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.199534 5.429592
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.199534
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.199534 5.429590
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -106.369698998243436
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4296 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2775 %
Double Excitation Contribution : 8.7225 %
||T1||/||T2|| : 3.2349
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | 0.670516 |
| 1 1 | 3 2 | 59 | | -0.579199 |
| 1 1 | 6 2 | 62 | | -0.191257 |
| 1 1 | 7 2 | 63 | | -0.235654 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 59 57 | 1768 | 0.110827 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | 2010 | 0.089191 |
| 1 1 1 1 | 13 1 2 2 | 69 57 | 2403 | 0.064258 |
| 1 1 1 1 | 7 3 2 2 | 63 59 | 2012 | -0.081556 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9530
Printed all single excitations greater than 0.191079
Printed all double excitations greater than 0.059068
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 75734
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= 0.312694
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1877622357 5.1092703347
2 0.2739645735 7.4549552692
3 0.3118093513 8.4847640593
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.381470522300475
@@ 1 2 -106.295268184469521
@@ 1 3 -106.257423406629130
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1093 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8928 %
Double Excitation Contribution (+/-): 0.5797 % / 1.5276 %
||T1||/||T2|| : 6.8158
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | 0.664167 |
| 1 1 | 3 2 | 59 | | -0.608796 |
| 1 1 | 7 2 | 63 | | -0.298393 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | 0.030218 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9496
Printed all single excitations greater than 0.197882
Printed all double excitations greater than 0.029033
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4550 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3285 %
Double Excitation Contribution (+/-): 0.6455 % / 2.0260 %
||T1||/||T2|| : 6.0359
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 58 | | 0.790249 |
| 1 1 | 4 2 | 60 | | 0.479105 |
| 1 1 | 6 2 | 62 | | -0.222826 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 2 2 | 59 58 | (-) 1769 | 0.039511 |
| 1 1 1 1 | 7 2 2 2 | 63 58 | (-) 2011 | 0.041239 |
| 1 1 1 1 | 13 2 2 2 | 69 58 | (-) 2404 | 0.038880 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9531
Printed all single excitations greater than 0.197310
Printed all double excitations greater than 0.032690
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4848 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1120 %
Double Excitation Contribution (+/-): 0.6873 % / 2.2007 %
||T1||/||T2|| : 5.7988
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | 0.720556 |
| 1 1 | 3 2 | 59 | | 0.543887 |
| 1 1 | 6 2 | 62 | | 0.230859 |
| 1 1 | 7 2 | 63 | | 0.274700 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 59 57 | (-) 1768 | 0.058803 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | 0.052059 |
| 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | 0.037881 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.197091
Printed all double excitations greater than 0.033988
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= 0.311809
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.187755 5.109085
2 0.273957 7.454749
3 0.311801 8.484544
Converged root to diff. 0.000008 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -106.257431493277380
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1091 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8928 %
Double Excitation Contribution (+/-): 0.5797 % / 1.5276 %
||T1||/||T2|| : 6.8158
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | 0.664172 |
| 1 1 | 3 2 | 59 | | -0.608794 |
| 1 1 | 7 2 | 63 | | -0.298390 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | 0.030218 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9496
Printed all single excitations greater than 0.197882
Printed all double excitations greater than 0.029033
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4547 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3285 %
Double Excitation Contribution (+/-): 0.6455 % / 2.0260 %
||T1||/||T2|| : 6.0359
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 58 | | 0.790250 |
| 1 1 | 4 2 | 60 | | 0.479105 |
| 1 1 | 6 2 | 62 | | -0.222825 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 2 2 | 59 58 | (-) 1769 | 0.039511 |
| 1 1 1 1 | 7 2 2 2 | 63 58 | (-) 2011 | 0.041239 |
| 1 1 1 1 | 13 2 2 2 | 69 58 | (-) 2404 | 0.038880 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9531
Printed all single excitations greater than 0.197310
Printed all double excitations greater than 0.032690
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4845 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1120 %
Double Excitation Contribution (+/-): 0.6873 % / 2.2007 %
||T1||/||T2|| : 5.7988
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | 0.720551 |
| 1 1 | 3 2 | 59 | | 0.543891 |
| 1 1 | 6 2 | 62 | | 0.230859 |
| 1 1 | 7 2 | 63 | | 0.274703 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 59 57 | (-) 1768 | 0.058803 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | 0.052059 |
| 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | 0.037880 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.197091
Printed all double excitations greater than 0.033988
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= 0.273957
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.187707 5.107755
2 0.273958 7.454768
Converged root to diff. -0.000001 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -106.295275081430802
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1078 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9128 %
Double Excitation Contribution (+/-): 0.5735 % / 1.5137 %
||T1||/||T2|| : 6.8491
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | 0.664258 |
| 1 1 | 3 2 | 59 | | -0.608843 |
| 1 1 | 7 2 | 63 | | -0.298374 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | 0.030057 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9497
Printed all single excitations greater than 0.197902
Printed all double excitations greater than 0.028895
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4548 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3634 %
Double Excitation Contribution (+/-): 0.6375 % / 1.9991 %
||T1||/||T2|| : 6.0768
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 58 | | 0.790416 |
| 1 1 | 4 2 | 60 | | 0.479085 |
| 1 1 | 6 2 | 62 | | -0.222930 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 2 2 | 59 58 | (-) 1769 | 0.038972 |
| 1 1 1 1 | 7 2 2 2 | 63 58 | (-) 2011 | 0.040809 |
| 1 1 1 1 | 13 2 2 2 | 69 58 | (-) 2404 | 0.038676 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9532
Printed all single excitations greater than 0.197346
Printed all double excitations greater than 0.032475
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.187707
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.187584 5.104415
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.187584
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.187583 5.104392
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -106.381649801124041
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1044 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9541 %
Double Excitation Contribution (+/-): 0.5608 % / 1.4851 %
||T1||/||T2|| : 6.9194
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | 0.664360 |
| 1 1 | 3 2 | 59 | | -0.608991 |
| 1 1 | 7 2 | 63 | | -0.298468 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | 0.029713 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9498
Printed all single excitations greater than 0.197944
Printed all double excitations greater than 0.028607
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 36046
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= 0.381294
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2718501403 7.3974186162
2 0.3450614762 9.3896004048
3 0.3802428917 10.3469354189
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.297382617626226
@@ 2 2 -106.224171281765123
@@ 2 3 -106.188989866269822
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3974 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6834 %
Double Excitation Contribution : 8.3166 %
||T1||/||T2|| : 3.3203
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.762663 |
| 2 1 | 2 2 | 33 | | 0.518308 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 29 41 1 1 | 91 41 | 5451 | -0.064822 |
| 1 1 2 1 | 31 41 1 1 | 93 41 | 5453 | 0.077082 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | 5457 | 0.085907 |
| 1 1 2 1 | 41 41 1 1 | 103 41 | 5463 | 0.075957 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9347
Printed all single excitations greater than 0.191503
Printed all double excitations greater than 0.057677
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3896 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6768 %
Double Excitation Contribution : 8.3232 %
||T1||/||T2|| : 3.3188
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | -0.542452 |
| 2 1 | 2 2 | 33 | | 0.723847 |
| 2 1 | 4 2 | 35 | | 0.286494 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 43 1 1 | 3 43 | 5631 | 0.079236 |
| 2 1 1 1 | 9 43 1 1 | 9 43 | 5637 | 0.069507 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | 5457 | -0.062353 |
| 4 1 3 1 | 13 42 1 1 | 131 42 | 5625 | -0.059522 |
| 4 1 3 1 | 15 42 1 1 | 133 42 | 5627 | 0.071811 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9612
Printed all single excitations greater than 0.191496
Printed all double excitations greater than 0.057700
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.3469 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8831 %
Double Excitation Contribution : 8.1169 %
||T1||/||T2|| : 3.3645
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 2 | 34 | | 0.923806 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 6 44 2 1 | 37 44 | 5799 | -0.072220 |
| 2 1 1 1 | 8 44 2 1 | 39 44 | 5801 | 0.085673 |
| 2 1 1 1 | 12 44 2 1 | 43 44 | 5805 | 0.098826 |
| 2 1 1 1 | 18 44 2 1 | 49 44 | 5811 | 0.091116 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9402
Printed all single excitations greater than 0.191711
Printed all double excitations greater than 0.056980
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= 0.380243
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.271851 7.397432
2 0.345062 9.389615
3 0.380245 10.347002
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 -106.188987412658008
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3974 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6834 %
Double Excitation Contribution : 8.3166 %
||T1||/||T2|| : 3.3203
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.762662 |
| 2 1 | 2 2 | 33 | | 0.518309 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 29 41 1 1 | 91 41 | 5451 | -0.064822 |
| 1 1 2 1 | 31 41 1 1 | 93 41 | 5453 | 0.077082 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | 5457 | 0.085906 |
| 1 1 2 1 | 41 41 1 1 | 103 41 | 5463 | 0.075957 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9347
Printed all single excitations greater than 0.191503
Printed all double excitations greater than 0.057677
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3896 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6768 %
Double Excitation Contribution : 8.3232 %
||T1||/||T2|| : 3.3188
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | -0.542447 |
| 2 1 | 2 2 | 33 | | 0.723847 |
| 2 1 | 4 2 | 35 | | 0.286499 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 43 1 1 | 3 43 | 5631 | 0.079237 |
| 2 1 1 1 | 9 43 1 1 | 9 43 | 5637 | 0.069507 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | 5457 | -0.062351 |
| 4 1 3 1 | 13 42 1 1 | 131 42 | 5625 | -0.059522 |
| 4 1 3 1 | 15 42 1 1 | 133 42 | 5627 | 0.071811 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9612
Printed all single excitations greater than 0.191496
Printed all double excitations greater than 0.057700
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.3470 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8860 %
Double Excitation Contribution : 8.1140 %
||T1||/||T2|| : 3.3652
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 2 | 34 | | 0.923821 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 6 44 2 1 | 37 44 | 5799 | -0.072197 |
| 2 1 1 1 | 8 44 2 1 | 39 44 | 5801 | 0.085647 |
| 2 1 1 1 | 12 44 2 1 | 43 44 | 5805 | 0.098805 |
| 2 1 1 1 | 18 44 2 1 | 49 44 | 5811 | 0.091107 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9402
Printed all single excitations greater than 0.191714
Printed all double excitations greater than 0.056970
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= 0.345062
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.271874 7.398059
2 0.345087 9.390287
Converged root to diff. -0.000025 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -106.224146041139520
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3981 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7870 %
Double Excitation Contribution : 8.2130 %
||T1||/||T2|| : 3.3430
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.763113 |
| 2 1 | 2 2 | 33 | | 0.518606 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 29 41 1 1 | 91 41 | 5451 | -0.063928 |
| 1 1 2 1 | 31 41 1 1 | 93 41 | 5453 | 0.076091 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | 5457 | 0.085055 |
| 1 1 2 1 | 41 41 1 1 | 103 41 | 5463 | 0.075583 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9349
Printed all single excitations greater than 0.191611
Printed all double excitations greater than 0.057317
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3903 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7802 %
Double Excitation Contribution : 8.2198 %
||T1||/||T2|| : 3.3415
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | -0.542828 |
| 2 1 | 2 2 | 33 | | 0.724234 |
| 2 1 | 4 2 | 35 | | 0.286575 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 43 1 1 | 3 43 | 5631 | 0.078567 |
| 2 1 1 1 | 9 43 1 1 | 9 43 | 5637 | 0.069205 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | 5457 | -0.061684 |
| 4 1 3 1 | 13 42 1 1 | 131 42 | 5625 | -0.058805 |
| 4 1 3 1 | 15 42 1 1 | 133 42 | 5627 | 0.071037 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9615
Printed all single excitations greater than 0.191604
Printed all double excitations greater than 0.057340
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.271874
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.271918 7.399269
Converged root to diff. -0.000044 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -106.297314613818926
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3993 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9801 %
Double Excitation Contribution : 8.0199 %
||T1||/||T2|| : 3.3866
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.764026 |
| 2 1 | 2 2 | 33 | | 0.518998 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 29 41 1 1 | 91 41 | 5451 | -0.062287 |
| 1 1 2 1 | 31 41 1 1 | 93 41 | 5453 | 0.074258 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | 5457 | 0.083463 |
| 1 1 2 1 | 41 41 1 1 | 103 41 | 5463 | 0.074875 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9354
Printed all single excitations greater than 0.191812
Printed all double excitations greater than 0.056639
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 71958
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= 0.379538
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2701103878 7.3500775425
2 0.3437237520 9.3531990785
3 0.3789863423 10.3127429710
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.299122370124948
@@ 2 2 -106.225509005935066
@@ 2 3 -106.190246415648957
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3501 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2680 %
Double Excitation Contribution (+/-): 0.6036 % / 2.1285 %
||T1||/||T2|| : 5.9668
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.771958 |
| 2 1 | 2 2 | 33 | | 0.543900 |
| 2 1 | 4 2 | 35 | | 0.206263 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 31 41 1 1 | 93 41 | (-) 5453 | -0.038561 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | -0.043214 |
| 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | -0.038442 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.197249
Printed all double excitations greater than 0.033058
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3532 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1738 %
Double Excitation Contribution (+/-): 0.6593 % / 2.1669 %
||T1||/||T2|| : 5.8637
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | -0.576473 |
| 2 1 | 2 2 | 33 | | 0.728336 |
| 2 1 | 4 2 | 35 | | 0.303889 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.039163 |
| 2 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.034980 |
| 4 1 3 1 | 15 42 1 1 | 133 42 | (-) 5627 | -0.034944 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.197154
Printed all double excitations greater than 0.033623
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.3127 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2903 %
Double Excitation Contribution (+/-): 0.6279 % / 2.0818 %
||T1||/||T2|| : 5.9920
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 2 | 34 | | 0.947009 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 6 44 2 1 | 37 44 | (-) 5799 | 0.036538 |
| 2 1 1 1 | 8 44 2 1 | 39 44 | (-) 5801 | -0.043351 |
| 2 1 1 1 | 12 44 2 1 | 43 44 | (-) 5805 | -0.049666 |
| 2 1 1 1 | 18 44 2 1 | 49 44 | (-) 5811 | -0.046096 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9511
Printed all single excitations greater than 0.197272
Printed all double excitations greater than 0.032923
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= 0.378986
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.270106 7.349948
2 0.343719 9.353066
3 0.378982 10.312618
Converged root to diff. 0.000005 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -106.190250993416214
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3499 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2680 %
Double Excitation Contribution (+/-): 0.6036 % / 2.1285 %
||T1||/||T2|| : 5.9668
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.771963 |
| 2 1 | 2 2 | 33 | | 0.543895 |
| 2 1 | 4 2 | 35 | | 0.206261 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 31 41 1 1 | 93 41 | (-) 5453 | -0.038561 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | -0.043214 |
| 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | -0.038442 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.197249
Printed all double excitations greater than 0.033058
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3531 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1738 %
Double Excitation Contribution (+/-): 0.6593 % / 2.1669 %
||T1||/||T2|| : 5.8637
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | -0.576466 |
| 2 1 | 2 2 | 33 | | 0.728341 |
| 2 1 | 4 2 | 35 | | 0.303891 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.039164 |
| 2 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.034980 |
| 4 1 3 1 | 15 42 1 1 | 133 42 | (-) 5627 | -0.034944 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.197154
Printed all double excitations greater than 0.033623
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.3126 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2903 %
Double Excitation Contribution (+/-): 0.6279 % / 2.0818 %
||T1||/||T2|| : 5.9920
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 2 | 34 | | 0.947010 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 6 44 2 1 | 37 44 | (-) 5799 | 0.036538 |
| 2 1 1 1 | 8 44 2 1 | 39 44 | (-) 5801 | -0.043351 |
| 2 1 1 1 | 12 44 2 1 | 43 44 | (-) 5805 | -0.049666 |
| 2 1 1 1 | 18 44 2 1 | 49 44 | (-) 5811 | -0.046096 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9511
Printed all single excitations greater than 0.197272
Printed all double excitations greater than 0.032923
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= 0.343719
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.270119 7.350315
2 0.343741 9.353657
Converged root to diff. -0.000022 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -106.225492160660480
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3503 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3033 %
Double Excitation Contribution (+/-): 0.5967 % / 2.1000 %
||T1||/||T2|| : 6.0069
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.772058 |
| 2 1 | 2 2 | 33 | | 0.544062 |
| 2 1 | 4 2 | 35 | | 0.206304 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 31 41 1 1 | 93 41 | (-) 5453 | -0.038039 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | -0.042769 |
| 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | -0.038238 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.197285
Printed all double excitations greater than 0.032843
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3537 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2102 %
Double Excitation Contribution (+/-): 0.6511 % / 2.1387 %
||T1||/||T2|| : 5.9030
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | -0.576733 |
| 2 1 | 2 2 | 33 | | 0.728388 |
| 2 1 | 4 2 | 35 | | 0.303863 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.038817 |
| 2 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.034818 |
| 4 1 3 1 | 15 42 1 1 | 133 42 | (-) 5627 | -0.034540 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.197190
Printed all double excitations greater than 0.033405
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.270119
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.270133 7.350686
Converged root to diff. -0.000014 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -106.299100002401914
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3507 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3699 %
Double Excitation Contribution (+/-): 0.5836 % / 2.0465 %
||T1||/||T2|| : 6.0845
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.772394 |
| 2 1 | 2 2 | 33 | | 0.544155 |
| 2 1 | 4 2 | 35 | | 0.206325 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 31 41 1 1 | 93 41 | (-) 5453 | -0.037060 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | -0.041929 |
| 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | -0.037852 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.197352
Printed all double excitations greater than 0.032435
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 36046
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= 0.381294
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2718501403 7.3974186162
2 0.3450614762 9.3896004048
3 0.3802428917 10.3469354189
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.297382617626212
@@ 3 2 -106.224171281765123
@@ 3 3 -106.188989866269836
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3974 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6834 %
Double Excitation Contribution : 8.3166 %
||T1||/||T2|| : 3.3203
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.762663 |
| 3 1 | 2 2 | 33 | | 0.518308 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 13 41 1 1 | 91 41 | 5451 | -0.064822 |
| 1 1 3 1 | 15 41 1 1 | 93 41 | 5453 | 0.077082 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | 5457 | 0.085907 |
| 1 1 3 1 | 25 41 1 1 | 103 41 | 5463 | 0.075957 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9347
Printed all single excitations greater than 0.191503
Printed all double excitations greater than 0.057677
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3896 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6768 %
Double Excitation Contribution : 8.3232 %
||T1||/||T2|| : 3.3188
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | -0.542452 |
| 3 1 | 2 2 | 33 | | 0.723847 |
| 3 1 | 4 2 | 35 | | 0.286494 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 43 1 1 | 3 43 | 5631 | 0.079236 |
| 3 1 1 1 | 9 43 1 1 | 9 43 | 5637 | 0.069507 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | 5457 | -0.062353 |
| 1 1 3 1 | 53 42 1 1 | 131 42 | 5625 | -0.059522 |
| 1 1 3 1 | 55 42 1 1 | 133 42 | 5627 | 0.071811 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9612
Printed all single excitations greater than 0.191496
Printed all double excitations greater than 0.057700
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.3469 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8831 %
Double Excitation Contribution : 8.1169 %
||T1||/||T2|| : 3.3645
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 2 | 34 | | 0.923806 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 6 44 2 1 | 37 44 | 5799 | -0.072220 |
| 3 1 1 1 | 8 44 2 1 | 39 44 | 5801 | 0.085673 |
| 3 1 1 1 | 12 44 2 1 | 43 44 | 5805 | 0.098826 |
| 3 1 1 1 | 18 44 2 1 | 49 44 | 5811 | 0.091116 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9402
Printed all single excitations greater than 0.191711
Printed all double excitations greater than 0.056980
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= 0.380243
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.271851 7.397432
2 0.345062 9.389615
3 0.380245 10.347002
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 -106.188987412658022
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3974 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6834 %
Double Excitation Contribution : 8.3166 %
||T1||/||T2|| : 3.3203
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.762662 |
| 3 1 | 2 2 | 33 | | 0.518309 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 13 41 1 1 | 91 41 | 5451 | -0.064822 |
| 1 1 3 1 | 15 41 1 1 | 93 41 | 5453 | 0.077082 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | 5457 | 0.085906 |
| 1 1 3 1 | 25 41 1 1 | 103 41 | 5463 | 0.075957 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9347
Printed all single excitations greater than 0.191503
Printed all double excitations greater than 0.057677
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3896 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6768 %
Double Excitation Contribution : 8.3232 %
||T1||/||T2|| : 3.3188
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | -0.542447 |
| 3 1 | 2 2 | 33 | | 0.723847 |
| 3 1 | 4 2 | 35 | | 0.286499 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 43 1 1 | 3 43 | 5631 | 0.079237 |
| 3 1 1 1 | 9 43 1 1 | 9 43 | 5637 | 0.069507 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | 5457 | -0.062351 |
| 1 1 3 1 | 53 42 1 1 | 131 42 | 5625 | -0.059522 |
| 1 1 3 1 | 55 42 1 1 | 133 42 | 5627 | 0.071811 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9612
Printed all single excitations greater than 0.191496
Printed all double excitations greater than 0.057700
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.3470 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8860 %
Double Excitation Contribution : 8.1140 %
||T1||/||T2|| : 3.3652
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 2 | 34 | | 0.923821 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 6 44 2 1 | 37 44 | 5799 | -0.072197 |
| 3 1 1 1 | 8 44 2 1 | 39 44 | 5801 | 0.085647 |
| 3 1 1 1 | 12 44 2 1 | 43 44 | 5805 | 0.098805 |
| 3 1 1 1 | 18 44 2 1 | 49 44 | 5811 | 0.091107 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9402
Printed all single excitations greater than 0.191714
Printed all double excitations greater than 0.056970
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= 0.345062
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.271874 7.398059
2 0.345087 9.390287
Converged root to diff. -0.000025 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -106.224146041139505
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3981 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7870 %
Double Excitation Contribution : 8.2130 %
||T1||/||T2|| : 3.3430
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.763113 |
| 3 1 | 2 2 | 33 | | 0.518606 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 13 41 1 1 | 91 41 | 5451 | -0.063928 |
| 1 1 3 1 | 15 41 1 1 | 93 41 | 5453 | 0.076091 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | 5457 | 0.085055 |
| 1 1 3 1 | 25 41 1 1 | 103 41 | 5463 | 0.075583 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9349
Printed all single excitations greater than 0.191611
Printed all double excitations greater than 0.057317
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3903 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7802 %
Double Excitation Contribution : 8.2198 %
||T1||/||T2|| : 3.3415
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | -0.542828 |
| 3 1 | 2 2 | 33 | | 0.724234 |
| 3 1 | 4 2 | 35 | | 0.286575 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 43 1 1 | 3 43 | 5631 | 0.078567 |
| 3 1 1 1 | 9 43 1 1 | 9 43 | 5637 | 0.069205 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | 5457 | -0.061684 |
| 1 1 3 1 | 53 42 1 1 | 131 42 | 5625 | -0.058805 |
| 1 1 3 1 | 55 42 1 1 | 133 42 | 5627 | 0.071037 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9615
Printed all single excitations greater than 0.191604
Printed all double excitations greater than 0.057340
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.271874
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.271918 7.399269
Converged root to diff. -0.000044 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -106.297314613818926
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3993 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9801 %
Double Excitation Contribution : 8.0199 %
||T1||/||T2|| : 3.3866
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.764026 |
| 3 1 | 2 2 | 33 | | 0.518998 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 13 41 1 1 | 91 41 | 5451 | -0.062287 |
| 1 1 3 1 | 15 41 1 1 | 93 41 | 5453 | 0.074258 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | 5457 | 0.083463 |
| 1 1 3 1 | 25 41 1 1 | 103 41 | 5463 | 0.074875 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9354
Printed all single excitations greater than 0.191812
Printed all double excitations greater than 0.056639
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 71958
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= 0.379538
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2701103878 7.3500775425
2 0.3437237520 9.3531990785
3 0.3789863423 10.3127429710
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.299122370124948
@@ 3 2 -106.225509005935066
@@ 3 3 -106.190246415648971
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3501 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2680 %
Double Excitation Contribution (+/-): 0.6036 % / 2.1285 %
||T1||/||T2|| : 5.9668
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.771958 |
| 3 1 | 2 2 | 33 | | 0.543900 |
| 3 1 | 4 2 | 35 | | 0.206263 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 15 41 1 1 | 93 41 | (-) 5453 | -0.038561 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | -0.043214 |
| 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | -0.038442 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.197249
Printed all double excitations greater than 0.033058
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3532 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1738 %
Double Excitation Contribution (+/-): 0.6593 % / 2.1669 %
||T1||/||T2|| : 5.8637
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | -0.576473 |
| 3 1 | 2 2 | 33 | | 0.728336 |
| 3 1 | 4 2 | 35 | | 0.303889 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.039163 |
| 3 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.034980 |
| 1 1 3 1 | 55 42 1 1 | 133 42 | (-) 5627 | -0.034944 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.197154
Printed all double excitations greater than 0.033623
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.3127 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2903 %
Double Excitation Contribution (+/-): 0.6279 % / 2.0818 %
||T1||/||T2|| : 5.9920
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 2 | 34 | | 0.947009 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 6 44 2 1 | 37 44 | (-) 5799 | 0.036538 |
| 3 1 1 1 | 8 44 2 1 | 39 44 | (-) 5801 | -0.043351 |
| 3 1 1 1 | 12 44 2 1 | 43 44 | (-) 5805 | -0.049666 |
| 3 1 1 1 | 18 44 2 1 | 49 44 | (-) 5811 | -0.046096 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9511
Printed all single excitations greater than 0.197272
Printed all double excitations greater than 0.032923
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= 0.378986
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.270106 7.349948
2 0.343719 9.353066
3 0.378982 10.312618
Converged root to diff. 0.000005 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -106.190250993416228
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3499 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2680 %
Double Excitation Contribution (+/-): 0.6036 % / 2.1285 %
||T1||/||T2|| : 5.9668
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.771963 |
| 3 1 | 2 2 | 33 | | 0.543895 |
| 3 1 | 4 2 | 35 | | 0.206261 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 15 41 1 1 | 93 41 | (-) 5453 | -0.038561 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | -0.043214 |
| 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | -0.038442 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.197249
Printed all double excitations greater than 0.033058
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3531 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1738 %
Double Excitation Contribution (+/-): 0.6593 % / 2.1669 %
||T1||/||T2|| : 5.8637
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | -0.576466 |
| 3 1 | 2 2 | 33 | | 0.728341 |
| 3 1 | 4 2 | 35 | | 0.303891 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.039164 |
| 3 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.034980 |
| 1 1 3 1 | 55 42 1 1 | 133 42 | (-) 5627 | -0.034944 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.197154
Printed all double excitations greater than 0.033623
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.3126 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2903 %
Double Excitation Contribution (+/-): 0.6279 % / 2.0818 %
||T1||/||T2|| : 5.9920
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 2 | 34 | | 0.947010 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 6 44 2 1 | 37 44 | (-) 5799 | 0.036538 |
| 3 1 1 1 | 8 44 2 1 | 39 44 | (-) 5801 | -0.043351 |
| 3 1 1 1 | 12 44 2 1 | 43 44 | (-) 5805 | -0.049666 |
| 3 1 1 1 | 18 44 2 1 | 49 44 | (-) 5811 | -0.046096 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9511
Printed all single excitations greater than 0.197272
Printed all double excitations greater than 0.032923
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= 0.343719
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.270119 7.350315
2 0.343741 9.353657
Converged root to diff. -0.000022 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -106.225492160660465
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3503 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3033 %
Double Excitation Contribution (+/-): 0.5967 % / 2.1000 %
||T1||/||T2|| : 6.0069
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.772058 |
| 3 1 | 2 2 | 33 | | 0.544062 |
| 3 1 | 4 2 | 35 | | 0.206304 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 15 41 1 1 | 93 41 | (-) 5453 | -0.038039 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | -0.042769 |
| 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | -0.038238 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.197285
Printed all double excitations greater than 0.032843
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3537 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2102 %
Double Excitation Contribution (+/-): 0.6511 % / 2.1387 %
||T1||/||T2|| : 5.9030
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | -0.576733 |
| 3 1 | 2 2 | 33 | | 0.728388 |
| 3 1 | 4 2 | 35 | | 0.303863 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.038817 |
| 3 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.034818 |
| 1 1 3 1 | 55 42 1 1 | 133 42 | (-) 5627 | -0.034540 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.197190
Printed all double excitations greater than 0.033405
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.270119
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.270133 7.350686
Converged root to diff. -0.000014 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -106.299100002401914
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3507 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3699 %
Double Excitation Contribution (+/-): 0.5836 % / 2.0465 %
||T1||/||T2|| : 6.0845
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.772394 |
| 3 1 | 2 2 | 33 | | 0.544155 |
| 3 1 | 4 2 | 35 | | 0.206325 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 15 41 1 1 | 93 41 | (-) 5453 | -0.037060 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | -0.041929 |
| 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | -0.037852 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.197352
Printed all double excitations greater than 0.032435
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 34406
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.479610
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3750506564 10.2056475096
2 0.4752866109 12.9332065804
3 0.4769575131 12.9786741421
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.194182101557487
@@ 4 2 -106.093946147011096
@@ 4 3 -106.092275244811745
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2056 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5004 %
Double Excitation Contribution : 8.4996 %
||T1||/||T2|| : 3.2811
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 17 | | 0.940540 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 31 2 1 | 21 31 | 20797 | -0.078859 |
| 4 1 1 1 | 7 31 2 1 | 23 31 | 20799 | 0.093731 |
| 4 1 1 1 | 11 31 2 1 | 27 31 | 20803 | 0.104674 |
| 4 1 1 1 | 1 32 2 1 | 17 32 | 20887 | -0.060551 |
| 3 1 2 1 | 1 31 1 1 | 33 31 | 20809 | 0.093030 |
| 2 1 3 1 | 17 31 1 1 | 80 31 | 20856 | -0.060551 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.191312
Printed all double excitations greater than 0.058308
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9332 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8626 %
Double Excitation Contribution : 8.1374 %
||T1||/||T2|| : 3.3599
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 | 64 | | 0.541080 |
| 2 3 | 2 1 | 65 | | 0.362939 |
| 3 2 | 1 1 | 33 | | 0.541080 |
| 3 2 | 2 1 | 34 | | 0.362939 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | 0.014593 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.022818 |
| 4 1 1 1 | 5 5 1 2 | 5 61 | 23601 | -0.018621 |
| 4 1 1 1 | 12 5 1 2 | 12 61 | 23608 | 0.012155 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.021416 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.015268 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.027491 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | 0.015139 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.015265 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | -0.032033 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.024243 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | -0.041065 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.032741 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | -0.029534 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.024389 |
| 3 1 2 1 | 20 5 1 2 | 52 61 | 23648 | -0.013839 |
| 3 1 2 1 | 22 5 1 2 | 54 61 | 23650 | -0.013488 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.012160 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.020232 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | -0.020475 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | -0.015777 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.020022 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.013712 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | -0.024391 |
| 2 1 3 1 | 16 4 1 2 | 79 60 | 23581 | -0.044963 |
| 2 1 3 1 | 17 4 1 2 | 80 60 | 23582 | 0.017262 |
| 2 1 3 1 | 18 4 1 2 | 81 60 | 23583 | 0.053198 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.056925 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | 0.046344 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.014400 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | -0.029120 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.021810 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | -0.035722 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.028236 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | -0.024340 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.019836 |
| 2 1 3 1 | 20 5 1 2 | 83 61 | 23679 | -0.012027 |
| 2 1 3 1 | 2 6 1 2 | 65 62 | 23755 | -0.028322 |
| 2 1 3 1 | 4 6 1 2 | 67 62 | 23757 | 0.033990 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | 0.035764 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | 0.028610 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | 0.014396 |
| 2 1 3 1 | 22 6 1 2 | 85 62 | 23775 | -0.012132 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.017199 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | 23849 | -0.017435 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | -0.012894 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | 28975 | -0.044963 |
| 4 2 1 2 | 6 6 2 1 | 22 118 | 28976 | 0.017262 |
| 4 2 1 2 | 7 6 2 1 | 23 118 | 28977 | 0.053198 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | 0.056925 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.015265 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | -0.032033 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.024243 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | -0.041065 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.032741 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | -0.029534 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.024389 |
| 4 2 1 2 | 9 7 2 1 | 25 119 | 29073 | -0.013839 |
| 4 2 1 2 | 11 7 2 1 | 27 119 | 29075 | -0.013488 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.012160 |
| 4 2 1 2 | 7 8 1 1 | 7 120 | 29149 | -0.028322 |
| 4 2 1 2 | 9 8 1 1 | 9 120 | 29151 | 0.033990 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | 0.035764 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | 0.028610 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | 0.014396 |
| 4 2 1 2 | 11 8 2 1 | 27 120 | 29169 | -0.012132 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.021416 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | 0.015268 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.027491 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.020232 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | -0.020475 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.015777 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | 0.046344 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.022818 |
| 3 2 2 2 | 9 6 1 1 | 41 118 | 28995 | -0.018621 |
| 3 2 2 2 | 16 6 1 1 | 48 118 | 29002 | 0.012155 |
| 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | 0.014593 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | 0.015139 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.014400 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | -0.029120 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.021810 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | -0.035722 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.028236 |
| 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | -0.024340 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | -0.019836 |
| 2 2 3 2 | 25 6 1 1 | 88 118 | 29042 | -0.012027 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.020022 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | 0.013712 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.024391 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.017199 |
| 2 2 3 2 | 7 8 1 1 | 70 120 | 29212 | -0.017435 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.012894 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9557
Printed all single excitations greater than 0.191690
Printed all double excitations greater than 0.011410
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.9787 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9833 %
Double Excitation Contribution : 8.0167 %
||T1||/||T2|| : 3.3873
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 | 64 | | 0.545354 |
| 2 3 | 2 1 | 65 | | 0.359030 |
| 3 2 | 1 1 | 33 | | -0.545354 |
| 3 2 | 2 1 | 34 | | -0.359030 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.057420 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | 0.057420 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9269
Printed all single excitations greater than 0.191816
Printed all double excitations greater than 0.056627
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= 0.476958
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.375057 10.205811
2 0.475295 12.933427
3 0.476966 12.978892
Converged root to diff. -0.000008 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -106.092267247909959
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2058 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5086 %
Double Excitation Contribution : 8.4914 %
||T1||/||T2|| : 3.2828
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 17 | | 0.940585 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 31 2 1 | 21 31 | 20797 | -0.078789 |
| 4 1 1 1 | 7 31 2 1 | 23 31 | 20799 | 0.093657 |
| 4 1 1 1 | 11 31 2 1 | 27 31 | 20803 | 0.104611 |
| 4 1 1 1 | 1 32 2 1 | 17 32 | 20887 | -0.060518 |
| 3 1 2 1 | 1 31 1 1 | 33 31 | 20809 | 0.092997 |
| 2 1 3 1 | 17 31 1 1 | 80 31 | 20856 | -0.060518 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.191320
Printed all double excitations greater than 0.058280
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9334 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8711 %
Double Excitation Contribution : 8.1289 %
||T1||/||T2|| : 3.3618
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 | 64 | | 0.541120 |
| 2 3 | 2 1 | 65 | | 0.362936 |
| 3 2 | 1 1 | 33 | | 0.541120 |
| 3 2 | 2 1 | 34 | | 0.362936 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | 0.014590 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.022814 |
| 4 1 1 1 | 5 5 1 2 | 5 61 | 23601 | -0.018618 |
| 4 1 1 1 | 12 5 1 2 | 12 61 | 23608 | 0.012154 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.021403 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.015260 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.027479 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | 0.015137 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.015252 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | -0.032010 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.024228 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | -0.041045 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.032730 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | -0.029526 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.024386 |
| 3 1 2 1 | 20 5 1 2 | 52 61 | 23648 | -0.013837 |
| 3 1 2 1 | 22 5 1 2 | 54 61 | 23650 | -0.013486 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.012159 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.020225 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | -0.020469 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | -0.015774 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.020009 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.013703 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | -0.024378 |
| 2 1 3 1 | 16 4 1 2 | 79 60 | 23581 | -0.044912 |
| 2 1 3 1 | 17 4 1 2 | 80 60 | 23582 | 0.017245 |
| 2 1 3 1 | 18 4 1 2 | 81 60 | 23583 | 0.053144 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.056879 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | 0.046323 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.014387 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | -0.029096 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.021794 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | -0.035702 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.028225 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | -0.024333 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.019833 |
| 2 1 3 1 | 20 5 1 2 | 83 61 | 23679 | -0.012026 |
| 2 1 3 1 | 2 6 1 2 | 65 62 | 23755 | -0.028296 |
| 2 1 3 1 | 4 6 1 2 | 67 62 | 23757 | 0.033961 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | 0.035739 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | 0.028597 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | 0.014393 |
| 2 1 3 1 | 22 6 1 2 | 85 62 | 23775 | -0.012130 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.017192 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | 23849 | -0.017429 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | -0.012892 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | 28975 | -0.044912 |
| 4 2 1 2 | 6 6 2 1 | 22 118 | 28976 | 0.017245 |
| 4 2 1 2 | 7 6 2 1 | 23 118 | 28977 | 0.053144 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | 0.056879 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.015252 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | -0.032010 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.024228 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | -0.041045 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.032730 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | -0.029526 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.024386 |
| 4 2 1 2 | 9 7 2 1 | 25 119 | 29073 | -0.013837 |
| 4 2 1 2 | 11 7 2 1 | 27 119 | 29075 | -0.013486 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.012159 |
| 4 2 1 2 | 7 8 1 1 | 7 120 | 29149 | -0.028296 |
| 4 2 1 2 | 9 8 1 1 | 9 120 | 29151 | 0.033961 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | 0.035739 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | 0.028597 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | 0.014393 |
| 4 2 1 2 | 11 8 2 1 | 27 120 | 29169 | -0.012130 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.021403 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | 0.015260 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.027479 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.020225 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | -0.020469 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.015774 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | 0.046323 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.022814 |
| 3 2 2 2 | 9 6 1 1 | 41 118 | 28995 | -0.018618 |
| 3 2 2 2 | 16 6 1 1 | 48 118 | 29002 | 0.012154 |
| 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | 0.014590 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | 0.015137 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.014387 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | -0.029096 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.021794 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | -0.035702 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.028225 |
| 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | -0.024333 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | -0.019833 |
| 2 2 3 2 | 25 6 1 1 | 88 118 | 29042 | -0.012026 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.020009 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | 0.013703 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.024378 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.017192 |
| 2 2 3 2 | 7 8 1 1 | 70 120 | 29212 | -0.017429 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.012892 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9557
Printed all single excitations greater than 0.191699
Printed all double excitations greater than 0.011404
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.9789 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9919 %
Double Excitation Contribution : 8.0081 %
||T1||/||T2|| : 3.3893
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 | 64 | | 0.545396 |
| 2 3 | 2 1 | 65 | | 0.359028 |
| 3 2 | 1 1 | 33 | | -0.545396 |
| 3 2 | 2 1 | 34 | | -0.359028 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.057374 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | 0.057374 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9270
Printed all single excitations greater than 0.191825
Printed all double excitations greater than 0.056597
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= 0.475295
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.375056 10.205784
2 0.475296 12.933468
Converged root to diff. -0.000002 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -106.093936543652333
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2058 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5143 %
Double Excitation Contribution : 8.4857 %
||T1||/||T2|| : 3.2840
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 17 | | 0.940616 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 31 2 1 | 21 31 | 20797 | -0.078730 |
| 4 1 1 1 | 7 31 2 1 | 23 31 | 20799 | 0.093593 |
| 4 1 1 1 | 11 31 2 1 | 27 31 | 20803 | 0.104556 |
| 4 1 1 1 | 1 32 2 1 | 17 32 | 20887 | -0.060497 |
| 3 1 2 1 | 1 31 1 1 | 33 31 | 20809 | 0.092976 |
| 2 1 3 1 | 17 31 1 1 | 80 31 | 20856 | -0.060497 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.191326
Printed all double excitations greater than 0.058261
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9335 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8772 %
Double Excitation Contribution : 8.1228 %
||T1||/||T2|| : 3.3632
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 | 64 | | 0.541149 |
| 2 3 | 2 1 | 65 | | 0.362933 |
| 3 2 | 1 1 | 33 | | 0.541149 |
| 3 2 | 2 1 | 34 | | 0.362933 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | 0.014589 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.022813 |
| 4 1 1 1 | 5 5 1 2 | 5 61 | 23601 | -0.018618 |
| 4 1 1 1 | 12 5 1 2 | 12 61 | 23608 | 0.012158 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.021397 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.015254 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | -0.027471 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | 0.015138 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.015247 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | -0.031999 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | 0.024220 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | -0.041035 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.032725 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | -0.029524 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.024387 |
| 3 1 2 1 | 20 5 1 2 | 52 61 | 23648 | -0.013838 |
| 3 1 2 1 | 22 5 1 2 | 54 61 | 23650 | -0.013488 |
| 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.012162 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | -0.020221 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | -0.020466 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | -0.015774 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.020001 |
| 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.013697 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | -0.024371 |
| 2 1 3 1 | 16 4 1 2 | 79 60 | 23581 | -0.044863 |
| 2 1 3 1 | 17 4 1 2 | 80 60 | 23582 | 0.017229 |
| 2 1 3 1 | 18 4 1 2 | 81 60 | 23583 | 0.053091 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | 0.056836 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | 0.046308 |
| 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.014380 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | -0.029082 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | 0.021785 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | -0.035690 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.028220 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | -0.024330 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.019835 |
| 2 1 3 1 | 20 5 1 2 | 83 61 | 23679 | -0.012027 |
| 2 1 3 1 | 2 6 1 2 | 65 62 | 23755 | -0.028269 |
| 2 1 3 1 | 4 6 1 2 | 67 62 | 23757 | 0.033932 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | 0.035715 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | 0.028587 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | 0.014391 |
| 2 1 3 1 | 22 6 1 2 | 85 62 | 23775 | -0.012129 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | -0.017188 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | 23849 | -0.017426 |
| 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | -0.012891 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | 28975 | -0.044863 |
| 4 2 1 2 | 6 6 2 1 | 22 118 | 28976 | 0.017229 |
| 4 2 1 2 | 7 6 2 1 | 23 118 | 28977 | 0.053091 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | 0.056836 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.015247 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | -0.031999 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.024220 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | -0.041035 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.032725 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | -0.029524 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.024387 |
| 4 2 1 2 | 9 7 2 1 | 25 119 | 29073 | -0.013838 |
| 4 2 1 2 | 11 7 2 1 | 27 119 | 29075 | -0.013488 |
| 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.012162 |
| 4 2 1 2 | 7 8 1 1 | 7 120 | 29149 | -0.028269 |
| 4 2 1 2 | 9 8 1 1 | 9 120 | 29151 | 0.033932 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | 0.035715 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | 0.028587 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | 0.014391 |
| 4 2 1 2 | 11 8 2 1 | 27 120 | 29169 | -0.012129 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.021397 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | 0.015254 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.027471 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.020221 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | -0.020466 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.015774 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | 0.046308 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.022813 |
| 3 2 2 2 | 9 6 1 1 | 41 118 | 28995 | -0.018618 |
| 3 2 2 2 | 16 6 1 1 | 48 118 | 29002 | 0.012158 |
| 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | 0.014589 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | 0.015138 |
| 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.014380 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | -0.029082 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.021785 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | -0.035690 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.028220 |
| 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | -0.024330 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | -0.019835 |
| 2 2 3 2 | 25 6 1 1 | 88 118 | 29042 | -0.012027 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.020001 |
| 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | 0.013697 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.024371 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.017188 |
| 2 2 3 2 | 7 8 1 1 | 70 120 | 29212 | -0.017426 |
| 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.012891 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9557
Printed all single excitations greater than 0.191705
Printed all double excitations greater than 0.011400
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.375056
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.375116 10.207420
Converged root to diff. -0.000060 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -106.194116972573127
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2074 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8052 %
Double Excitation Contribution : 8.1948 %
||T1||/||T2|| : 3.3471
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 17 | | 0.942115 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 31 2 1 | 21 31 | 20797 | -0.075875 |
| 4 1 1 1 | 7 31 2 1 | 23 31 | 20799 | 0.090454 |
| 4 1 1 1 | 11 31 2 1 | 27 31 | 20803 | 0.101841 |
| 4 1 1 1 | 1 32 2 1 | 17 32 | 20887 | -0.059408 |
| 3 1 2 1 | 1 31 1 1 | 33 31 | 20809 | 0.091765 |
| 2 1 3 1 | 17 31 1 1 | 80 31 | 20856 | -0.059408 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9630
Printed all single excitations greater than 0.191630
Printed all double excitations greater than 0.057253
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 68718
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= 0.479215
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3753038391 10.2125369599
2 0.4725002225 12.8573850928
3 0.4766201509 12.9694940493
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.193928918907744
@@ 4 2 -106.096732535496855
@@ 4 3 -106.092612607026524
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2125 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0517 %
Double Excitation Contribution (+/-): 0.6994 % / 2.2490 %
||T1||/||T2|| : 5.7374
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 17 | | 0.968904 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 31 2 1 | 21 31 | (-) 20797 | 0.040563 |
| 4 1 1 1 | 7 31 2 1 | 23 31 | (-) 20799 | -0.048230 |
| 4 1 1 1 | 11 31 2 1 | 27 31 | (-) 20803 | -0.053866 |
| 3 1 2 1 | 1 31 1 1 | 33 31 | (-) 20809 | -0.047870 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.197030
Printed all double excitations greater than 0.034341
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8574 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8724 %
Double Excitation Contribution (+/-): 1.0866 % / 2.0410 %
||T1||/||T2|| : 5.5654
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 64 | | 0.540382 |
| 2 3 | 2 1 | 65 | | 0.383291 |
| 3 2 | 1 1 | 33 | | 0.540382 |
| 3 2 | 2 1 | 34 | | 0.383291 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 14 4 2 2 | 30 60 | (-) 23532 | -0.007266 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.009963 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.011377 |
| 4 1 1 1 | 5 5 1 2 | 5 61 | (+) 23601 | -0.008128 |
| 4 1 1 1 | 5 5 1 2 | 5 61 | (-) 23601 | 0.009291 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.010230 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.007632 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.014028 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | -0.007547 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.007093 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | 0.015565 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.011917 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | 0.020313 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.016270 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | 0.014706 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.012168 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.010545 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | 0.010685 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | 0.008316 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.008780 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | -0.008411 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.012099 |
| 2 1 3 1 | 16 4 1 2 | 79 60 | (+) 23581 | -0.021704 |
| 2 1 3 1 | 16 4 1 2 | 79 60 | (-) 23581 | 0.022468 |
| 2 1 3 1 | 17 4 1 2 | 80 60 | (+) 23582 | 0.008259 |
| 2 1 3 1 | 17 4 1 2 | 80 60 | (-) 23582 | -0.008618 |
| 2 1 3 1 | 18 4 1 2 | 81 60 | (+) 23583 | 0.025443 |
| 2 1 3 1 | 18 4 1 2 | 81 60 | (-) 23583 | -0.026582 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | 0.026673 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | -0.028400 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | 0.020969 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | -0.023091 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | -0.008927 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | 0.013803 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.008571 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.010578 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | -0.014632 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | 0.017511 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.012293 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.013965 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | (+) 23675 | -0.010258 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | (-) 23675 | 0.012059 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.008443 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.009866 |
| 2 1 3 1 | 2 6 1 2 | 65 62 | (+) 23755 | -0.014061 |
| 2 1 3 1 | 2 6 1 2 | 65 62 | (-) 23755 | 0.015045 |
| 2 1 3 1 | 4 6 1 2 | 67 62 | (+) 23757 | 0.016782 |
| 2 1 3 1 | 4 6 1 2 | 67 62 | (-) 23757 | -0.018040 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | 0.017424 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | -0.018889 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | 0.013539 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | -0.015053 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | -0.007582 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.007503 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.008808 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | (+) 23849 | -0.007486 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | (-) 23849 | 0.008959 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | (+) 28975 | -0.021704 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | (-) 28975 | 0.022468 |
| 4 2 1 2 | 6 6 2 1 | 22 118 | (+) 28976 | 0.008259 |
| 4 2 1 2 | 6 6 2 1 | 22 118 | (-) 28976 | -0.008618 |
| 4 2 1 2 | 7 6 2 1 | 23 118 | (+) 28977 | 0.025443 |
| 4 2 1 2 | 7 6 2 1 | 23 118 | (-) 28977 | -0.026582 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | 0.026673 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.028400 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.007093 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | 0.015565 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.011917 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | 0.020313 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.016270 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | 0.014706 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.012168 |
| 4 2 1 2 | 7 8 1 1 | 7 120 | (+) 29149 | -0.014061 |
| 4 2 1 2 | 7 8 1 1 | 7 120 | (-) 29149 | 0.015045 |
| 4 2 1 2 | 9 8 1 1 | 9 120 | (+) 29151 | 0.016782 |
| 4 2 1 2 | 9 8 1 1 | 9 120 | (-) 29151 | -0.018040 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | 0.017424 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | -0.018889 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | 0.013539 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | -0.015053 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | -0.007582 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.010230 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | -0.007632 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.014028 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.010545 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | 0.010685 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.008316 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | 0.020969 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | -0.023091 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.009963 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.011377 |
| 3 2 2 2 | 9 6 1 1 | 41 118 | (+) 28995 | -0.008128 |
| 3 2 2 2 | 9 6 1 1 | 41 118 | (-) 28995 | 0.009291 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | 0.008927 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.008571 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | 0.014632 |
| 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | 0.008411 |
| 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | 0.008443 |
| 2 2 3 2 | 3 5 1 1 | 66 117 | (-) 28926 | -0.007266 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | -0.007547 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | 0.013803 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.010578 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | 0.017511 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.013965 |
| 2 2 3 2 | 21 6 1 1 | 84 118 | (-) 29038 | 0.012059 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | 0.009866 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.008780 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.012099 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.008808 |
| 2 2 3 2 | 7 8 1 1 | 70 120 | (-) 29212 | 0.008959 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.012293 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.007503 |
| 2 2 3 2 | 10 19 1 1 | 73 131 | (+) 30249 | 0.010258 |
| 2 2 3 2 | 11 19 1 1 | 74 131 | (+) 30250 | 0.007486 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9497
Printed all single excitations greater than 0.196848
Printed all double excitations greater than 0.007074
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.9695 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7623 %
Double Excitation Contribution (+/-): 1.1258 % / 2.1119 %
||T1||/||T2|| : 5.4668
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 | 64 | | 0.557663 |
| 2 3 | 2 1 | 65 | | 0.369773 |
| 3 2 | 1 1 | 33 | | -0.557663 |
| 3 2 | 2 1 | 34 | | -0.369773 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 14 4 2 2 | 30 60 | (-) 23532 | 0.007519 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.010297 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.011756 |
| 4 1 1 1 | 5 5 1 2 | 5 61 | (+) 23601 | 0.008393 |
| 4 1 1 1 | 5 5 1 2 | 5 61 | (-) 23601 | -0.009593 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | -0.010782 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.007743 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.013946 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | 0.007796 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | -0.007833 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.016468 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.012476 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.021153 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | -0.016885 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | -0.015239 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | -0.012590 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.010335 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | -0.010468 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.008088 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | -0.008677 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | 0.008556 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.011826 |
| 2 1 3 1 | 16 4 1 2 | 79 60 | (+) 23581 | 0.022505 |
| 2 1 3 1 | 16 4 1 2 | 79 60 | (-) 23581 | -0.023247 |
| 2 1 3 1 | 17 4 1 2 | 80 60 | (+) 23582 | -0.008567 |
| 2 1 3 1 | 17 4 1 2 | 80 60 | (-) 23582 | 0.008922 |
| 2 1 3 1 | 18 4 1 2 | 81 60 | (+) 23583 | -0.026379 |
| 2 1 3 1 | 18 4 1 2 | 81 60 | (-) 23583 | 0.027499 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.027638 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.029384 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | -0.021698 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.023885 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.009564 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.014361 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.009091 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.010998 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.015449 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.018132 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | 0.012950 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | -0.014453 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | (+) 23675 | 0.010784 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | (-) 23675 | -0.012425 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | 0.008864 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | -0.010165 |
| 2 1 3 1 | 2 6 1 2 | 65 62 | (+) 23755 | 0.013679 |
| 2 1 3 1 | 2 6 1 2 | 65 62 | (-) 23755 | -0.014563 |
| 2 1 3 1 | 4 6 1 2 | 67 62 | (+) 23757 | -0.016325 |
| 2 1 3 1 | 4 6 1 2 | 67 62 | (-) 23757 | 0.017462 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | -0.016913 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | 0.018285 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | -0.013095 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | 0.014563 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | 0.007326 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.007551 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.008508 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | (+) 23849 | 0.007623 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | (-) 23849 | -0.008651 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | (+) 28975 | -0.022505 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | (-) 28975 | 0.023247 |
| 4 2 1 2 | 6 6 2 1 | 22 118 | (+) 28976 | 0.008567 |
| 4 2 1 2 | 6 6 2 1 | 22 118 | (-) 28976 | -0.008922 |
| 4 2 1 2 | 7 6 2 1 | 23 118 | (+) 28977 | 0.026379 |
| 4 2 1 2 | 7 6 2 1 | 23 118 | (-) 28977 | -0.027499 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | 0.027638 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.029384 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.007833 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | 0.016468 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.012476 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | 0.021153 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.016885 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | 0.015239 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.012590 |
| 4 2 1 2 | 7 8 1 1 | 7 120 | (+) 29149 | -0.013679 |
| 4 2 1 2 | 7 8 1 1 | 7 120 | (-) 29149 | 0.014563 |
| 4 2 1 2 | 9 8 1 1 | 9 120 | (+) 29151 | 0.016325 |
| 4 2 1 2 | 9 8 1 1 | 9 120 | (-) 29151 | -0.017462 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | 0.016913 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | -0.018285 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | 0.013095 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | -0.014563 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | -0.007326 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.010782 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | -0.007743 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.013946 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.010335 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | 0.010468 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.008088 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | 0.021698 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | -0.023885 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.010297 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.011756 |
| 3 2 2 2 | 9 6 1 1 | 41 118 | (+) 28995 | -0.008393 |
| 3 2 2 2 | 9 6 1 1 | 41 118 | (-) 28995 | 0.009593 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | 0.009564 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.009091 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | 0.015449 |
| 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | 0.008556 |
| 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | 0.008864 |
| 2 2 3 2 | 3 5 1 1 | 66 117 | (-) 28926 | -0.007519 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | -0.007796 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | 0.014361 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.010998 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | 0.018132 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.014453 |
| 2 2 3 2 | 21 6 1 1 | 84 118 | (-) 29038 | 0.012425 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | 0.010165 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.008677 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.011826 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.008508 |
| 2 2 3 2 | 7 8 1 1 | 70 120 | (-) 29212 | 0.008651 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.012950 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.007551 |
| 2 2 3 2 | 10 19 1 1 | 73 131 | (+) 30249 | 0.010784 |
| 2 2 3 2 | 11 19 1 1 | 74 131 | (+) 30250 | 0.007623 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9595
Printed all single excitations greater than 0.196736
Printed all double excitations greater than 0.007197
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= 0.476620
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.375305 10.212580
2 0.472511 12.857667
3 0.476633 12.969842
Converged root to diff. -0.000013 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -106.092599812164735
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2126 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0544 %
Double Excitation Contribution (+/-): 0.6988 % / 2.2468 %
||T1||/||T2|| : 5.7401
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 17 | | 0.968923 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 31 2 1 | 21 31 | (-) 20797 | 0.040527 |
| 4 1 1 1 | 7 31 2 1 | 23 31 | (-) 20799 | -0.048188 |
| 4 1 1 1 | 11 31 2 1 | 27 31 | (-) 20803 | -0.053829 |
| 3 1 2 1 | 1 31 1 1 | 33 31 | (-) 20809 | -0.047849 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.197032
Printed all double excitations greater than 0.034325
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8577 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8764 %
Double Excitation Contribution (+/-): 1.0850 % / 2.0386 %
||T1||/||T2|| : 5.5690
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 | 64 | | 0.540408 |
| 2 3 | 2 1 | 65 | | 0.383287 |
| 3 2 | 1 1 | 33 | | 0.540408 |
| 3 2 | 2 1 | 34 | | 0.383287 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 14 4 2 2 | 30 60 | (-) 23532 | -0.007265 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.009961 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.011374 |
| 4 1 1 1 | 5 5 1 2 | 5 61 | (+) 23601 | -0.008127 |
| 4 1 1 1 | 5 5 1 2 | 5 61 | (-) 23601 | 0.009289 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.010224 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.007629 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.014024 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | -0.007545 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.007086 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | 0.015556 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.011910 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | 0.020301 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.016264 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | 0.014701 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.012166 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.010543 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | 0.010682 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | 0.008315 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.008773 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | -0.008406 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.012094 |
| 2 1 3 1 | 16 4 1 2 | 79 60 | (+) 23581 | -0.021674 |
| 2 1 3 1 | 16 4 1 2 | 79 60 | (-) 23581 | 0.022438 |
| 2 1 3 1 | 17 4 1 2 | 80 60 | (+) 23582 | 0.008249 |
| 2 1 3 1 | 17 4 1 2 | 80 60 | (-) 23582 | -0.008608 |
| 2 1 3 1 | 18 4 1 2 | 81 60 | (+) 23583 | 0.025412 |
| 2 1 3 1 | 18 4 1 2 | 81 60 | (-) 23583 | -0.026552 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | 0.026647 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | -0.028375 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | 0.020958 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | -0.023080 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | -0.008918 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | 0.013790 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.008563 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.010570 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | -0.014621 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | 0.017500 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.012287 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.013960 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | (+) 23675 | -0.010253 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | (-) 23675 | 0.012054 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.008440 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.009864 |
| 2 1 3 1 | 2 6 1 2 | 65 62 | (+) 23755 | -0.014047 |
| 2 1 3 1 | 2 6 1 2 | 65 62 | (-) 23755 | 0.015029 |
| 2 1 3 1 | 4 6 1 2 | 67 62 | (+) 23757 | 0.016768 |
| 2 1 3 1 | 4 6 1 2 | 67 62 | (-) 23757 | -0.018023 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | 0.017413 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | -0.018874 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | 0.013535 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | -0.015047 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | -0.007580 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.007500 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.008805 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | (+) 23849 | -0.007483 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | (-) 23849 | 0.008957 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | (+) 28975 | -0.021674 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | (-) 28975 | 0.022438 |
| 4 2 1 2 | 6 6 2 1 | 22 118 | (+) 28976 | 0.008249 |
| 4 2 1 2 | 6 6 2 1 | 22 118 | (-) 28976 | -0.008608 |
| 4 2 1 2 | 7 6 2 1 | 23 118 | (+) 28977 | 0.025412 |
| 4 2 1 2 | 7 6 2 1 | 23 118 | (-) 28977 | -0.026552 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | 0.026647 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.028375 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.007086 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | 0.015556 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.011910 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | 0.020301 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.016264 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | 0.014701 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.012166 |
| 4 2 1 2 | 7 8 1 1 | 7 120 | (+) 29149 | -0.014047 |
| 4 2 1 2 | 7 8 1 1 | 7 120 | (-) 29149 | 0.015029 |
| 4 2 1 2 | 9 8 1 1 | 9 120 | (+) 29151 | 0.016768 |
| 4 2 1 2 | 9 8 1 1 | 9 120 | (-) 29151 | -0.018023 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | 0.017413 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | -0.018874 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | 0.013535 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | -0.015047 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | -0.007580 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.010224 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | -0.007629 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.014024 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.010543 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | 0.010682 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.008315 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | 0.020958 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | -0.023080 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.009961 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.011374 |
| 3 2 2 2 | 9 6 1 1 | 41 118 | (+) 28995 | -0.008127 |
| 3 2 2 2 | 9 6 1 1 | 41 118 | (-) 28995 | 0.009289 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | 0.008918 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.008563 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | 0.014621 |
| 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | 0.008406 |
| 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | 0.008440 |
| 2 2 3 2 | 3 5 1 1 | 66 117 | (-) 28926 | -0.007265 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | -0.007545 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | 0.013790 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.010570 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | 0.017500 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.013960 |
| 2 2 3 2 | 21 6 1 1 | 84 118 | (-) 29038 | 0.012054 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | 0.009864 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.008773 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.012094 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.008805 |
| 2 2 3 2 | 7 8 1 1 | 70 120 | (-) 29212 | 0.008957 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.012287 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.007500 |
| 2 2 3 2 | 10 19 1 1 | 73 131 | (+) 30249 | 0.010253 |
| 2 2 3 2 | 11 19 1 1 | 74 131 | (+) 30250 | 0.007483 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9497
Printed all single excitations greater than 0.196852
Printed all double excitations greater than 0.007070
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.9698 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7664 %
Double Excitation Contribution (+/-): 1.1242 % / 2.1094 %
||T1||/||T2|| : 5.4704
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 | 64 | | 0.557694 |
| 2 3 | 2 1 | 65 | | 0.369752 |
| 3 2 | 1 1 | 33 | | -0.557694 |
| 3 2 | 2 1 | 34 | | -0.369752 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 14 4 2 2 | 30 60 | (-) 23532 | 0.007516 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | -0.010296 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | 0.011755 |
| 4 1 1 1 | 5 5 1 2 | 5 61 | (+) 23601 | 0.008393 |
| 4 1 1 1 | 5 5 1 2 | 5 61 | (-) 23601 | -0.009592 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | -0.010774 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | 0.007738 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.013938 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | 0.007796 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | -0.007825 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.016454 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.012467 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | -0.021144 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | -0.016878 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | -0.015235 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | -0.012589 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.010330 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | -0.010465 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.008087 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | -0.008670 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | 0.008550 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.011819 |
| 2 1 3 1 | 16 4 1 2 | 79 60 | (+) 23581 | 0.022478 |
| 2 1 3 1 | 16 4 1 2 | 79 60 | (-) 23581 | -0.023218 |
| 2 1 3 1 | 17 4 1 2 | 80 60 | (+) 23582 | -0.008560 |
| 2 1 3 1 | 17 4 1 2 | 80 60 | (-) 23582 | 0.008913 |
| 2 1 3 1 | 18 4 1 2 | 81 60 | (+) 23583 | -0.026347 |
| 2 1 3 1 | 18 4 1 2 | 81 60 | (-) 23583 | 0.027466 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.027611 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.029357 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | -0.021685 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.023872 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.009555 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.014348 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.009082 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.010988 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | 0.015439 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | -0.018121 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | 0.012942 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | -0.014446 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | (+) 23675 | 0.010782 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | (-) 23675 | -0.012422 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | 0.008864 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | -0.010164 |
| 2 1 3 1 | 2 6 1 2 | 65 62 | (+) 23755 | 0.013668 |
| 2 1 3 1 | 2 6 1 2 | 65 62 | (-) 23755 | -0.014547 |
| 2 1 3 1 | 4 6 1 2 | 67 62 | (+) 23757 | -0.016313 |
| 2 1 3 1 | 4 6 1 2 | 67 62 | (-) 23757 | 0.017445 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | -0.016902 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | 0.018270 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | -0.013087 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | 0.014554 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | 0.007323 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.007545 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.008503 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | (+) 23849 | 0.007619 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | (-) 23849 | -0.008647 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | (+) 28975 | -0.022478 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | (-) 28975 | 0.023218 |
| 4 2 1 2 | 6 6 2 1 | 22 118 | (+) 28976 | 0.008560 |
| 4 2 1 2 | 6 6 2 1 | 22 118 | (-) 28976 | -0.008913 |
| 4 2 1 2 | 7 6 2 1 | 23 118 | (+) 28977 | 0.026347 |
| 4 2 1 2 | 7 6 2 1 | 23 118 | (-) 28977 | -0.027466 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | 0.027611 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.029357 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.007825 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | 0.016454 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.012467 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | 0.021144 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.016878 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | 0.015235 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.012589 |
| 4 2 1 2 | 7 8 1 1 | 7 120 | (+) 29149 | -0.013668 |
| 4 2 1 2 | 7 8 1 1 | 7 120 | (-) 29149 | 0.014547 |
| 4 2 1 2 | 9 8 1 1 | 9 120 | (+) 29151 | 0.016313 |
| 4 2 1 2 | 9 8 1 1 | 9 120 | (-) 29151 | -0.017445 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | 0.016902 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | -0.018270 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | 0.013087 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | -0.014554 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | -0.007323 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.010774 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | -0.007738 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.013938 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.010330 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | 0.010465 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.008087 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | 0.021685 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | -0.023872 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.010296 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.011755 |
| 3 2 2 2 | 9 6 1 1 | 41 118 | (+) 28995 | -0.008393 |
| 3 2 2 2 | 9 6 1 1 | 41 118 | (-) 28995 | 0.009592 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | 0.009555 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.009082 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | 0.015439 |
| 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | 0.008550 |
| 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | 0.008864 |
| 2 2 3 2 | 3 5 1 1 | 66 117 | (-) 28926 | -0.007516 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | -0.007796 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | 0.014348 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.010988 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | 0.018121 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.014446 |
| 2 2 3 2 | 21 6 1 1 | 84 118 | (-) 29038 | 0.012422 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | 0.010164 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.008670 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.011819 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.008503 |
| 2 2 3 2 | 7 8 1 1 | 70 120 | (-) 29212 | 0.008647 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.012942 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.007545 |
| 2 2 3 2 | 10 19 1 1 | 73 131 | (+) 30249 | 0.010782 |
| 2 2 3 2 | 11 19 1 1 | 74 131 | (+) 30250 | 0.007619 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9595
Printed all single excitations greater than 0.196740
Printed all double excitations greater than 0.007193
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= 0.472511
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.375312 10.212771
2 0.472522 12.857973
Converged root to diff. -0.000011 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -106.096710935827304
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2128 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0593 %
Double Excitation Contribution (+/-): 0.6977 % / 2.2430 %
||T1||/||T2|| : 5.7450
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 17 | | 0.968949 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 31 2 1 | 21 31 | (-) 20797 | 0.040458 |
| 4 1 1 1 | 7 31 2 1 | 23 31 | (-) 20799 | -0.048115 |
| 4 1 1 1 | 11 31 2 1 | 27 31 | (-) 20803 | -0.053768 |
| 3 1 2 1 | 1 31 1 1 | 33 31 | (-) 20809 | -0.047820 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.197037
Printed all double excitations greater than 0.034297
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8580 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8831 %
Double Excitation Contribution (+/-): 1.0821 % / 2.0348 %
||T1||/||T2|| : 5.5752
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 | 64 | | 0.540434 |
| 2 3 | 2 1 | 65 | | 0.383294 |
| 3 2 | 1 1 | 33 | | 0.540434 |
| 3 2 | 2 1 | 34 | | 0.383294 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 14 4 2 2 | 30 60 | (-) 23532 | -0.007262 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.009957 |
| 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.011370 |
| 4 1 1 1 | 5 5 1 2 | 5 61 | (+) 23601 | -0.008125 |
| 4 1 1 1 | 5 5 1 2 | 5 61 | (-) 23601 | 0.009287 |
| 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.010213 |
| 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.007621 |
| 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | 0.014012 |
| 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | -0.007544 |
| 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.007076 |
| 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | 0.015536 |
| 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | -0.011898 |
| 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | 0.020287 |
| 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.016256 |
| 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | 0.014696 |
| 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.012164 |
| 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | 0.010537 |
| 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | 0.010679 |
| 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | 0.008314 |
| 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.008763 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | -0.008398 |
| 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | 0.012084 |
| 2 1 3 1 | 16 4 1 2 | 79 60 | (+) 23581 | -0.021621 |
| 2 1 3 1 | 16 4 1 2 | 79 60 | (-) 23581 | 0.022389 |
| 2 1 3 1 | 17 4 1 2 | 80 60 | (+) 23582 | 0.008232 |
| 2 1 3 1 | 17 4 1 2 | 80 60 | (-) 23582 | -0.008591 |
| 2 1 3 1 | 18 4 1 2 | 81 60 | (+) 23583 | 0.025355 |
| 2 1 3 1 | 18 4 1 2 | 81 60 | (-) 23583 | -0.026498 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | 0.026602 |
| 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | -0.028331 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | 0.020939 |
| 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | -0.023060 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | -0.008905 |
| 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | 0.013772 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | 0.008552 |
| 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | -0.010558 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | -0.014606 |
| 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | 0.017484 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.012278 |
| 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.013951 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | (+) 23675 | -0.010247 |
| 2 1 3 1 | 16 5 1 2 | 79 61 | (-) 23675 | 0.012049 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.008439 |
| 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.009863 |
| 2 1 3 1 | 2 6 1 2 | 65 62 | (+) 23755 | -0.014018 |
| 2 1 3 1 | 2 6 1 2 | 65 62 | (-) 23755 | 0.015001 |
| 2 1 3 1 | 4 6 1 2 | 67 62 | (+) 23757 | 0.016737 |
| 2 1 3 1 | 4 6 1 2 | 67 62 | (-) 23757 | -0.017992 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | 0.017388 |
| 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | -0.018848 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | 0.013523 |
| 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | -0.015035 |
| 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | -0.007577 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | -0.007494 |
| 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | 0.008800 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | (+) 23849 | -0.007479 |
| 2 1 3 1 | 2 7 1 2 | 65 63 | (-) 23849 | 0.008953 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | (+) 28975 | -0.021621 |
| 4 2 1 2 | 5 6 2 1 | 21 118 | (-) 28975 | 0.022389 |
| 4 2 1 2 | 6 6 2 1 | 22 118 | (+) 28976 | 0.008232 |
| 4 2 1 2 | 6 6 2 1 | 22 118 | (-) 28976 | -0.008591 |
| 4 2 1 2 | 7 6 2 1 | 23 118 | (+) 28977 | 0.025355 |
| 4 2 1 2 | 7 6 2 1 | 23 118 | (-) 28977 | -0.026498 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | 0.026602 |
| 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.028331 |
| 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.007076 |
| 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | 0.015536 |
| 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.011898 |
| 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | 0.020287 |
| 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.016256 |
| 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | 0.014696 |
| 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.012164 |
| 4 2 1 2 | 7 8 1 1 | 7 120 | (+) 29149 | -0.014018 |
| 4 2 1 2 | 7 8 1 1 | 7 120 | (-) 29149 | 0.015001 |
| 4 2 1 2 | 9 8 1 1 | 9 120 | (+) 29151 | 0.016737 |
| 4 2 1 2 | 9 8 1 1 | 9 120 | (-) 29151 | -0.017992 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | 0.017388 |
| 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | -0.018848 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | 0.013523 |
| 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | -0.015035 |
| 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | -0.007577 |
| 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.010213 |
| 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | -0.007621 |
| 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.014012 |
| 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.010537 |
| 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | 0.010679 |
| 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.008314 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | 0.020939 |
| 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | -0.023060 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.009957 |
| 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.011370 |
| 3 2 2 2 | 9 6 1 1 | 41 118 | (+) 28995 | -0.008125 |
| 3 2 2 2 | 9 6 1 1 | 41 118 | (-) 28995 | 0.009287 |
| 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | 0.008905 |
| 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.008552 |
| 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | 0.014606 |
| 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | 0.008398 |
| 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | 0.008439 |
| 2 2 3 2 | 3 5 1 1 | 66 117 | (-) 28926 | -0.007262 |
| 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | -0.007544 |
| 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | 0.013772 |
| 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.010558 |
| 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | 0.017484 |
| 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.013951 |
| 2 2 3 2 | 21 6 1 1 | 84 118 | (-) 29038 | 0.012049 |
| 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | 0.009863 |
| 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.008763 |
| 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.012084 |
| 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.008800 |
| 2 2 3 2 | 7 8 1 1 | 70 120 | (-) 29212 | 0.008953 |
| 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.012278 |
| 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.007494 |
| 2 2 3 2 | 10 19 1 1 | 73 131 | (+) 30249 | 0.010247 |
| 2 2 3 2 | 11 19 1 1 | 74 131 | (+) 30250 | 0.007479 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9497
Printed all single excitations greater than 0.196858
Printed all double excitations greater than 0.007062
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.375312
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.375353 10.213869
Converged root to diff. -0.000040 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -106.193879950566682
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2139 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1622 %
Double Excitation Contribution (+/-): 0.6747 % / 2.1631 %
||T1||/||T2|| : 5.8513
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 17 | | 0.969463 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 31 2 1 | 21 31 | (-) 20797 | 0.038952 |
| 4 1 1 1 | 7 31 2 1 | 23 31 | (-) 20799 | -0.046465 |
| 4 1 1 1 | 11 31 2 1 | 27 31 | (-) 20803 | -0.052358 |
| 3 1 2 1 | 1 31 1 1 | 33 31 | (-) 20809 | -0.047175 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.197142
Printed all double excitations greater than 0.033692
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -106.2740190389
Total MP2 energy: -106.5633154080
Total CC2 energy: -106.5673982414
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1750784 | 4.76413 | 38425.277 | 92.06 |
| ^1A1 | 2 | 0.2480027 | 6.74850 | 54430.295 | 92.01 |
| ^1A1 | 3 | 0.2783320 | 7.57380 | 61086.816 | 92.25 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1685853 | 4.58744 | 37000.202 | 98.02 |
| ^3A1 | 2 | 0.2460448 | 6.69522 | 54000.586 | 97.36 |
| ^3A1 | 3 | 0.2766228 | 7.52729 | 60711.677 | 96.99 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2433654 | 6.62231 | 53412.531 | 92.13 |
| ^1B1 | 2 | 0.3130851 | 8.51948 | 68714.227 | 91.88 |
| ^1B1 | 3 | 0.3524160 | 9.58973 | 77346.362 | 92.37 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2426383 | 6.60252 | 53252.958 | 97.32 |
| ^3B1 | 2 | 0.3123597 | 8.49974 | 68555.025 | 97.19 |
| ^3B1 | 3 | 0.3518565 | 9.57450 | 77223.584 | 97.38 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2433654 | 6.62231 | 53412.531 | 92.13 |
| ^1B2 | 2 | 0.3130851 | 8.51948 | 68714.227 | 91.88 |
| ^1B2 | 3 | 0.3524160 | 9.58973 | 77346.362 | 92.37 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2426383 | 6.60252 | 53252.958 | 97.32 |
| ^3B2 | 2 | 0.3123597 | 8.49974 | 68555.025 | 97.19 |
| ^3B2 | 3 | 0.3518565 | 9.57450 | 77223.584 | 97.38 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3455548 | 9.40302 | 75840.508 | 92.25 |
| ^1A2 | 2 | 0.4452391 | 12.11557 | 97718.678 | 92.45 |
| ^1A2 | 3 | 0.4465431 | 12.15106 | 98004.889 | 92.55 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3460402 | 9.41623 | 75947.049 | 97.24 |
| ^3A2 | 2 | 0.4436121 | 12.07130 | 97361.608 | 97.08 |
| ^3A2 | 3 | 0.4464131 | 12.14752 | 97976.350 | 96.97 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.3923197972
2 ^1A1 -106.3193955694
3 ^1A1 -106.2890662242
1 ^3A1 -106.3988129154
2 ^3A1 -106.3213534658
3 ^3A1 -106.2907754827
1 ^1B1 -106.3240328394
2 ^1B1 -106.2543131831
3 ^1B1 -106.2149822841
1 ^3B1 -106.3247599072
2 ^3B1 -106.2550385614
3 ^3B1 -106.2155416980
1 ^1B2 -106.3240328394
2 ^1B2 -106.2543131831
3 ^1B2 -106.2149822841
1 ^3B2 -106.3247599072
2 ^3B2 -106.2550385614
3 ^3B2 -106.2155416980
1 ^1A2 -106.2218434571
2 ^1A2 -106.1221591800
3 ^1A2 -106.1208551054
1 ^3A2 -106.2213580213
2 ^3A2 -106.1237861087
3 ^3A2 -106.1209851405
Total SCF energy: -106.2740190389
Total RSTAR energy: -106.5673982414
Total CCSD energy: -106.5599574522
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2022379 | 5.50317 | 44386.091 | 95.12 |
| ^1A1 | 2 | 0.2796516 | 7.60971 | 61376.427 | 95.30 |
| ^1A1 | 3 | 0.3148812 | 8.56835 | 69108.428 | 95.60 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1857621 | 5.05485 | 40770.078 | 98.71 |
| ^3A1 | 2 | 0.2740666 | 7.45773 | 60150.670 | 98.54 |
| ^3A1 | 3 | 0.3126942 | 8.50884 | 68628.441 | 98.47 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2728343 | 7.42420 | 59880.214 | 95.42 |
| ^1B1 | 2 | 0.3461843 | 9.42015 | 75978.671 | 95.43 |
| ^1B1 | 3 | 0.3812943 | 10.37555 | 83684.423 | 95.38 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2705611 | 7.36234 | 59381.296 | 98.53 |
| ^3B1 | 2 | 0.3445192 | 9.37484 | 75613.216 | 98.50 |
| ^3B1 | 3 | 0.3795377 | 10.32775 | 83298.889 | 98.50 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2728343 | 7.42420 | 59880.214 | 95.42 |
| ^1B2 | 2 | 0.3461843 | 9.42015 | 75978.671 | 95.43 |
| ^1B2 | 3 | 0.3812943 | 10.37555 | 83684.423 | 95.38 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2705611 | 7.36234 | 59381.296 | 98.53 |
| ^3B2 | 2 | 0.3445192 | 9.37484 | 75613.216 | 98.50 |
| ^3B2 | 3 | 0.3795377 | 10.32775 | 83298.889 | 98.50 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3761822 | 10.23644 | 82562.453 | 95.42 |
| ^1A2 | 2 | 0.4779728 | 13.00630 | 104902.900 | 95.63 |
| ^1A2 | 3 | 0.4796096 | 13.05084 | 105262.145 | 95.77 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3763081 | 10.23986 | 82590.072 | 98.46 |
| ^3A2 | 2 | 0.4745881 | 12.91420 | 104160.048 | 98.53 |
| ^3A2 | 3 | 0.4792150 | 13.04010 | 105175.541 | 98.47 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.3577195375
2 ^1A1 -106.2803058693
3 ^1A1 -106.2450762817
1 ^3A1 -106.3741953063
2 ^3A1 -106.2858908298
3 ^3A1 -106.2472632650
1 ^1B1 -106.2871231189
2 ^1B1 -106.2137731519
3 ^1B1 -106.1786631620
1 ^3B1 -106.2893963596
2 ^3B1 -106.2154382889
3 ^3B1 -106.1804197850
1 ^1B2 -106.2871231189
2 ^1B2 -106.2137731519
3 ^1B2 -106.1786631620
1 ^3B2 -106.2893963596
2 ^3B2 -106.2154382889
3 ^3B2 -106.1804197850
1 ^1A2 -106.1837752318
2 ^1A2 -106.0819846680
3 ^1A2 -106.0803478277
1 ^3A2 -106.1836493938
2 ^3A2 -106.0853693482
3 ^3A2 -106.0807424217
Total SCF energy: -106.2740190389
Total RSTAR energy: -106.5599574522
Total CC3 energy: -106.5692327580
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1995338 | 5.42959 | 43792.598 | 91.28 |
| ^1A1 | 2 | 0.2780720 | 7.56672 | 61029.749 | 91.71 |
| ^1A1 | 3 | 0.3137486 | 8.53753 | 68859.868 | 92.21 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1875830 | 5.10439 | 41169.700 | 97.95 |
| ^3A1 | 2 | 0.2739577 | 7.45477 | 60126.760 | 97.36 |
| ^3A1 | 3 | 0.3118013 | 8.48454 | 68432.467 | 97.11 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2719181 | 7.39927 | 59679.134 | 91.98 |
| ^1B1 | 2 | 0.3450867 | 9.39029 | 75737.779 | 91.78 |
| ^1B1 | 3 | 0.3802453 | 10.34700 | 83454.206 | 91.89 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2701328 | 7.35069 | 59287.286 | 97.37 |
| ^3B1 | 2 | 0.3437406 | 9.35366 | 75442.340 | 97.21 |
| ^3B1 | 3 | 0.3789818 | 10.31262 | 83176.882 | 97.29 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2719181 | 7.39927 | 59679.134 | 91.98 |
| ^1B2 | 2 | 0.3450867 | 9.39029 | 75737.779 | 91.78 |
| ^1B2 | 3 | 0.3802453 | 10.34700 | 83454.206 | 91.89 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2701328 | 7.35069 | 59287.286 | 97.37 |
| ^3B2 | 2 | 0.3437406 | 9.35366 | 75442.340 | 97.21 |
| ^3B2 | 3 | 0.3789818 | 10.31262 | 83176.882 | 97.29 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3751158 | 10.20742 | 82328.398 | 91.81 |
| ^1A2 | 2 | 0.4752962 | 12.93347 | 104315.460 | 91.88 |
| ^1A2 | 3 | 0.4769655 | 12.97889 | 104681.829 | 91.99 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3753528 | 10.21387 | 82380.418 | 97.16 |
| ^3A2 | 2 | 0.4725218 | 12.85797 | 103706.552 | 96.88 |
| ^3A2 | 3 | 0.4766329 | 12.96984 | 104608.839 | 96.77 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.3696989982
2 ^1A1 -106.2911607573
3 ^1A1 -106.2554841116
1 ^3A1 -106.3816498011
2 ^3A1 -106.2952750814
3 ^3A1 -106.2574314933
1 ^1B1 -106.2973146138
2 ^1B1 -106.2241460411
3 ^1B1 -106.1889874127
1 ^3B1 -106.2991000024
2 ^3B1 -106.2254921607
3 ^3B1 -106.1902509934
1 ^1B2 -106.2973146138
2 ^1B2 -106.2241460411
3 ^1B2 -106.1889874127
1 ^3B2 -106.2991000024
2 ^3B2 -106.2254921607
3 ^3B2 -106.1902509934
1 ^1A2 -106.1941169726
2 ^1A2 -106.0939365437
3 ^1A2 -106.0922672479
1 ^3A2 -106.1938799506
2 ^3A2 -106.0967109358
3 ^3A2 -106.0925998122
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 22845.414 5750.871
Date and time (Linux) : Wed Jan 22 22:38:58 2020
Host name : nazare077.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 6 hours 20 minutes 53 seconds
Total wall time used in DALTON: 1 hour 35 minutes 53 seconds
Date and time (Linux) : Wed Jan 22 22:38:58 2020
Host name : nazare077.cluster
Reference in New Issue Copy Permalink