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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 15:15:08 2020
Host name : nazare081.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/CO/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=6.0 Atoms=1
C 0.0000000 0.0000000000 0.000
Charge=8.0 Atoms=1
O 0.00000000 0.0000000000 1.700
*******************************************************************
*********** 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: 6.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 6 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
Atomic type no. 2
--------------------
Nuclear charge: 8.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 8 :
"/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
----------------------------
8 : 0.00000000 0.00000000 0.72870377 Isotope 1
6 : 0.00000000 0.00000000 -0.97129623 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
---------------
C 12.000000
O 15.994915
Total mass: 27.994915 amu
Natural abundance: 98.663 %
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
----------------------------------------------------------------------
C 1 6.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
O 1 8.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
----------------------------------------------------------------------
total: 2 14.0000 166 140
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
C : 1 x 0.0000000000 2 y 0.0000000000 3 z -0.9712962336
O : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.7287037664
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 C z 3
2 O z 6
Symmetry B1 ( 2)
3 C x 1
4 O x 4
Symmetry B2 ( 3)
5 C y 2
6 O y 5
Interatomic separations (in Angstrom):
--------------------------------------
C O
------ ------
C : 0.000000
O : 0.899601 0.000000
Max interatomic separation is 0.8996 Angstrom ( 1.7000 Bohr)
between atoms 2 and 1, "O " and "C ".
Min YX interatomic separation is 0.8996 Angstrom ( 1.7000 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: O C 0.899601
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 5.548609 0.000000 1.000000 0.000000
IC 5.548609 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 91082.11 MHz ( 3.038172 cm-1)
@ Nuclear repulsion energy : 28.235294117647 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 60 32 32 16
Symmetry A1 ( 1)
1 C s 1
2 C s 2
3 C s 3
4 C s 4
5 C s 5
6 C pz 8
7 C pz 11
8 C pz 14
9 C pz 17
10 C dxx 18
11 C dyy 21
12 C dzz 23
13 C dxx 24
14 C dyy 27
15 C dzz 29
16 C dxx 30
17 C dyy 33
18 C dzz 35
19 C fxxz 38
20 C fyyz 43
21 C fzzz 45
22 C fxxz 48
23 C fyyz 53
24 C fzzz 55
25 C g500 56
26 C g500 59
27 C g500 61
28 C g500 66
29 C g500 68
30 C g500 70
31 O s 71
32 O s 72
33 O s 73
34 O s 74
35 O s 75
36 O pz 78
37 O pz 81
38 O pz 84
39 O pz 87
40 O dxx 88
41 O dyy 91
42 O dzz 93
43 O dxx 94
44 O dyy 97
45 O dzz 99
46 O dxx 100
47 O dyy 103
48 O dzz 105
49 O fxxz 108
50 O fyyz 113
51 O fzzz 115
52 O fxxz 118
53 O fyyz 123
54 O fzzz 125
55 O g500 126
56 O g500 129
57 O g500 131
58 O g500 136
59 O g500 138
60 O g500 140
Symmetry B1 ( 2)
61 C px 6
62 C px 9
63 C px 12
64 C px 15
65 C dxz 20
66 C dxz 26
67 C dxz 32
68 C fxxx 36
69 C fxyy 39
70 C fxzz 41
71 C fxxx 46
72 C fxyy 49
73 C fxzz 51
74 C g500 58
75 C g500 63
76 C g500 65
77 O px 76
78 O px 79
79 O px 82
80 O px 85
81 O dxz 90
82 O dxz 96
83 O dxz 102
84 O fxxx 106
85 O fxyy 109
86 O fxzz 111
87 O fxxx 116
88 O fxyy 119
89 O fxzz 121
90 O g500 128
91 O g500 133
92 O g500 135
Symmetry B2 ( 3)
93 C py 7
94 C py 10
95 C py 13
96 C py 16
97 C dyz 22
98 C dyz 28
99 C dyz 34
100 C fxxy 37
101 C fyyy 42
102 C fyzz 44
103 C fxxy 47
104 C fyyy 52
105 C fyzz 54
106 C g500 60
107 C g500 67
108 C g500 69
109 O py 77
110 O py 80
111 O py 83
112 O py 86
113 O dyz 92
114 O dyz 98
115 O dyz 104
116 O fxxy 107
117 O fyyy 112
118 O fyzz 114
119 O fxxy 117
120 O fyyy 122
121 O fyzz 124
122 O g500 130
123 O g500 137
124 O g500 139
Symmetry A2 ( 4)
125 C dxy 19
126 C dxy 25
127 C dxy 31
128 C fxyz 40
129 C fxyz 50
130 C g500 57
131 C g500 62
132 C g500 64
133 O dxy 89
134 O dxy 95
135 O dxy 101
136 O fxyz 110
137 O fxyz 120
138 O g500 127
139 O g500 132
140 O 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 0.00185273 0.00470917 0.01570809
Time used in DERHAM is 0.20 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 6.71 seconds
Total CPU time used in HERMIT: 7.23 seconds
Total wall time used in HERMIT: 1.82 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
-20.692551 -11.371830 -1.669350 -0.785634 -0.405663
-0.079872
Huckel EWMO eigenvalues for symmetry : 2
-0.769999 -0.253101
Huckel EWMO eigenvalues for symmetry : 3
-0.769999 -0.253101
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Jan 22 15:15:10 2020
Host name : nazare081.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 14
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 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 7 | 5 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 14 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 1.25 seconds
WALL time used in FORMSUP is 0.66 seconds
@ 1 -112.082742686 3.91D+00 -1.12D+02 5 1 1 0
Virial theorem: -V/T = 1.996755
@ MULPOP C -0.04; O 0.04;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -112.573904026 1.02D+00 -4.91D-01 5 1 1 0
Virial theorem: -V/T = 1.971105
@ MULPOP C 0.04; O -0.04;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -112.604989610 2.08D-01 -3.11D-02 5 1 1 0
Virial theorem: -V/T = 1.982990
@ MULPOP C -0.10; O 0.10;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -112.607665363 9.24D-02 -2.68D-03 5 1 1 0
Virial theorem: -V/T = 1.981457
@ MULPOP C -0.09; O 0.09;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -112.608071548 1.82D-02 -4.06D-04 5 1 1 0
Virial theorem: -V/T = 1.982188
@ MULPOP C -0.13; O 0.13;
-----------------------------------------------------------------------------
@ 6 -112.608097797 2.20D-03 -2.62D-05 5 1 1 0
Virial theorem: -V/T = 1.982133
@ MULPOP C -0.13; O 0.13;
-----------------------------------------------------------------------------
@ 7 -112.608098404 2.52D-04 -6.07D-07 5 1 1 0
Virial theorem: -V/T = 1.982143
@ MULPOP C -0.13; O 0.13;
-----------------------------------------------------------------------------
@ 8 -112.608098412 4.42D-05 -8.22D-09 5 1 1 0
Virial theorem: -V/T = 1.982143
@ MULPOP C -0.13; O 0.13;
-----------------------------------------------------------------------------
@ 9 -112.608098413 6.72D-06 -2.50D-10 5 1 1 0
Virial theorem: -V/T = 1.982143
@ MULPOP C -0.13; O 0.13;
-----------------------------------------------------------------------------
@ 10 -112.608098413 1.05D-06 -3.95D-12 5 1 1 0
Virial theorem: -V/T = 1.982143
@ MULPOP C -0.13; O 0.13;
-----------------------------------------------------------------------------
@ 11 -112.608098413 3.39D-07 -5.68D-14 5 1 1 0
@ *** DIIS converged in 11 iterations !
@ Converged SCF energy, gradient: -112.608098412526 3.39D-07
- total time used in SIRFCK : 0.00 seconds
*** SCF orbital energy analysis ***
Only the 20 lowest virtual orbital energies printed in each symmetry.
Number of electrons : 14
Orbital occupations : 5 1 1 0
Sym Hartree-Fock orbital energies
1 A1 -20.64458287 -11.25891741 -1.68008053 -0.82208142 -0.51970853
0.19599165 0.23603889 0.39708942 0.56855064 0.71391948
0.76129089 0.85015283 1.15075765 1.33915891 1.46412986
1.75540400 1.81205239 1.92128613 2.13511916 2.20449777
2.40929180 2.55550332 3.52652721 3.79164855 3.83853920
2 B1 -0.76207655 0.18205878 0.33325726 0.57754458 0.82468780
0.98390210 1.60433020 1.88386356 2.00030229 2.22752944
2.31973088 3.05548686 3.51146590 3.99515157 4.27010607
5.12840832 5.19735659 5.49464703 6.21267099 6.41467525
6.69095163
3 B2 -0.76207655 0.18205878 0.33325726 0.57754458 0.82468780
0.98390210 1.60433020 1.88386356 2.00030229 2.22752944
2.31973088 3.05548686 3.51146590 3.99515157 4.27010607
5.12840832 5.19735659 5.49464703 6.21267099 6.41467525
6.69095163
4 A2 0.56855064 1.33915891 1.75540400 2.20449777 3.79164855
4.05661358 4.27300059 5.08212408 5.96894842 7.06016705
7.49293877 9.29354950 11.17586881 11.88140128 12.63867161
22.03814433
E(LUMO) : 0.18205878 au (symmetry 2)
- E(HOMO) : -0.51970853 au (symmetry 1)
------------------------------------------
gap : 0.70176731 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 2.987 1.093
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -112.608098412526
@ Nuclear repulsion: 28.235294117647
@ Electronic energy: -140.843392530173
@ Final gradient norm: 0.000000339176
Date and time (Linux) : Wed Jan 22 15:15:11 2020
Host name : nazare081.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 C :s 0.0004 1.0034 -0.0218 -0.0057 -0.0031 0.0037 -0.0026
2 C :s 0.0012 0.0245 0.5875 0.4337 0.6021 -0.1299 0.2895
3 C :s -0.0015 0.0003 -0.0117 0.0002 -0.0359 -0.7109 1.4789
4 C :s -0.0026 -0.0123 -0.1769 -0.0327 0.1236 3.1147 4.2886
5 C :s -0.0004 -0.0082 -0.1466 -0.1467 0.2720 5.5249 -3.6819
6 C :pz 0.0009 0.0215 0.5388 0.3672 -0.7299 0.0931 -0.2252
7 C :pz -0.0019 -0.0130 -0.0364 -0.0066 0.0033 -0.1124 -0.2179
8 C :pz 0.0017 -0.0021 -0.2028 -0.1067 0.1898 2.9418 3.7422
9 C :pz -0.0002 -0.0053 -0.1295 -0.1060 0.1028 1.8879 2.0435
10 C :dxx -0.0001 -0.0019 -0.0065 -0.0038 0.0060 0.0140 -0.0322
11 C :dyy -0.0001 -0.0019 -0.0065 -0.0038 0.0060 0.0140 -0.0322
12 C :dzz 0.0003 0.0005 0.0189 0.0131 -0.0069 0.0339 -0.0247
13 C :dxx 0.0002 0.0011 -0.0043 -0.0036 -0.0026 -0.1848 0.3128
14 C :dyy 0.0002 0.0011 -0.0043 -0.0036 -0.0026 -0.1848 0.3128
15 C :dzz -0.0016 -0.0059 -0.0148 -0.0080 -0.0007 -0.1318 0.5731
16 C :dxx 0.0002 0.0004 -0.0062 -0.0026 0.0003 -0.4452 1.1202
17 C :dyy 0.0002 0.0004 -0.0062 -0.0026 0.0003 -0.4452 1.1202
18 C :dzz 0.0003 0.0009 0.0039 0.0058 -0.0042 0.0876 1.9156
21 C :fzzz 0.0000 0.0003 0.0036 0.0018 -0.0014 -0.0061 0.0189
22 C :fxxz -0.0005 -0.0012 0.0012 0.0011 -0.0083 -0.1693 -0.1941
23 C :fyyz -0.0005 -0.0012 0.0012 0.0011 -0.0083 -0.1693 -0.1941
24 C :fzzz -0.0004 -0.0015 0.0035 0.0029 -0.0072 -0.1073 -0.0833
26 C :g500 -0.0000 -0.0005 -0.0011 -0.0005 0.0014 0.0044 -0.0194
27 C :g500 0.0001 -0.0000 0.0021 0.0015 0.0002 0.0125 -0.0288
29 C :g500 0.0001 -0.0000 0.0021 0.0015 0.0002 0.0125 -0.0288
30 C :g500 0.0001 0.0004 0.0034 0.0024 -0.0011 0.0124 -0.0070
31 O :s 1.0021 -0.0011 -0.0120 0.0023 -0.0013 -0.0386 -0.0213
32 O :s 0.0115 0.0078 0.8325 -0.4174 -0.1675 -0.3468 -0.1723
33 O :s 0.0004 -0.0023 -0.0032 -0.0074 0.0094 0.4825 0.1101
34 O :s -0.0001 0.0079 -0.1083 -0.1191 0.0258 -0.3922 -0.7769
35 O :s -0.0056 -0.0062 -0.1496 -0.1218 -0.1170 -8.3015 -8.2337
36 O :pz -0.0089 -0.0067 -0.3688 -0.8724 0.2170 -0.1317 -0.0000
37 O :pz 0.0048 0.0015 0.0034 -0.0099 0.0091 -0.1544 -0.1529
38 O :pz -0.0014 -0.0007 0.1428 0.2044 -0.0873 1.2478 1.6467
39 O :pz 0.0023 0.0022 0.0798 0.0838 0.0006 1.2537 1.7849
40 O :dxx -0.0008 -0.0002 0.0001 -0.0030 0.0009 0.0155 0.0070
41 O :dyy -0.0008 -0.0002 0.0001 -0.0030 0.0009 0.0155 0.0070
43 O :dxx 0.0000 -0.0007 -0.0048 -0.0052 0.0034 0.0295 0.0138
44 O :dyy 0.0000 -0.0007 -0.0048 -0.0052 0.0034 0.0295 0.0138
45 O :dzz 0.0010 0.0022 0.0081 0.0114 -0.0051 0.0553 -0.0496
46 O :dxx 0.0003 -0.0001 0.0006 -0.0146 0.0110 0.4353 0.1795
47 O :dyy 0.0003 -0.0001 0.0006 -0.0146 0.0110 0.4353 0.1795
48 O :dzz 0.0009 0.0007 0.0041 -0.0158 0.0097 0.2918 0.1032
52 O :fxxz 0.0004 -0.0002 -0.0065 -0.0118 0.0054 -0.0779 -0.1105
53 O :fyyz 0.0004 -0.0002 -0.0065 -0.0118 0.0054 -0.0779 -0.1105
54 O :fzzz 0.0003 -0.0004 -0.0079 -0.0126 0.0070 -0.0663 -0.1074
56 O :g500 -0.0002 0.0000 0.0008 -0.0004 0.0000 0.0126 0.0048
Orbital 8 9 10 11 12 13 14
1 C :s -0.0060 0.0000 -0.0065 0.0011 0.0248 0.0335 0.0000
2 C :s -0.1097 0.0000 -0.0933 0.0808 0.6752 0.1634 0.0000
3 C :s -1.1192 0.0000 1.5952 0.2591 -3.7828 0.3046 0.0000
4 C :s -11.2316 0.0000 -3.9011 2.6528 -5.7212 22.8401 0.0000
5 C :s 1.1089 -0.0000 -5.6774 1.8986 5.4931 1.2908 -0.0000
6 C :pz -0.0352 0.0000 0.0897 0.1223 -0.4748 -0.5700 0.0000
7 C :pz 0.8497 0.0000 -0.3813 -1.1172 1.1015 -3.7622 0.0000
8 C :pz -12.0560 0.0000 -1.1566 3.1311 -10.5030 32.6179 0.0000
9 C :pz 0.2734 -0.0000 -2.6337 0.8879 -1.4146 1.1393 -0.0000
10 C :dxx -0.0069 -0.2026 0.0181 0.0214 0.0677 0.0390 -0.0884
11 C :dyy -0.0069 0.2026 0.0181 0.0214 0.0677 0.0390 0.0884
12 C :dzz 0.0005 -0.0000 -0.0962 -0.0267 0.0900 -0.0693 -0.0000
13 C :dxx 0.0684 1.0470 0.1599 -0.0478 -0.7103 -0.3514 0.5083
14 C :dyy 0.0684 -1.0470 0.1599 -0.0478 -0.7103 -0.3514 -0.5083
15 C :dzz -0.7742 0.0000 0.3163 -0.1327 -1.5834 1.6083 0.0000
16 C :dxx -0.8707 -0.6519 1.0752 1.0540 -2.4640 0.9444 -0.4230
17 C :dyy -0.8707 0.6519 1.0752 1.0540 -2.4640 0.9444 0.4230
18 C :dzz -2.1222 0.0000 -0.8521 -0.2877 -4.2966 4.7008 0.0000
19 C :fxxz 0.0447 0.0010 -0.0008 -0.0048 0.0199 -0.1017 -0.0107
20 C :fyyz 0.0447 -0.0010 -0.0008 -0.0048 0.0199 -0.1017 0.0107
21 C :fzzz 0.0042 0.0000 -0.0178 -0.0327 -0.0450 -0.0030 0.0000
22 C :fxxz 0.7615 -0.0227 -0.0242 -0.3613 0.6294 -2.2573 -0.0295
23 C :fyyz 0.7615 0.0227 -0.0242 -0.3613 0.6294 -2.2573 0.0295
24 C :fzzz 0.6271 0.0000 -0.2693 -0.5117 0.3614 -1.7731 0.0000
25 C :g500 -0.0066 -0.0973 0.0120 0.0075 0.0149 0.0155 -0.0453
26 C :g500 -0.0132 0.0000 0.0239 0.0151 0.0299 0.0310 0.0000
27 C :g500 0.0222 -0.0998 -0.0119 0.0273 0.0758 -0.0622 -0.0659
28 C :g500 -0.0066 0.0973 0.0120 0.0075 0.0149 0.0155 0.0453
29 C :g500 0.0222 0.0998 -0.0119 0.0273 0.0758 -0.0622 0.0659
30 C :g500 0.0174 -0.0000 -0.0420 -0.0030 0.0281 -0.0327 -0.0000
31 O :s -0.0148 -0.0000 0.0612 -0.1217 0.0240 -0.0071 0.0000
32 O :s -0.0242 -0.0000 -0.1099 -0.2487 0.0332 -0.0104 0.0000
33 O :s 0.0625 0.0000 -0.6130 1.8225 0.1234 -0.2006 -0.0000
34 O :s 2.9744 -0.0000 1.0025 4.4372 1.9546 -6.9753 -0.0000
35 O :s 12.1180 -0.0000 10.3802 -17.5743 15.4861 -27.6406 -0.0000
36 O :pz 0.2240 0.0000 0.0035 0.1539 -0.0004 0.4876 0.0000
37 O :pz 0.2769 -0.0000 0.4038 0.2635 0.3312 -0.7568 -0.0000
38 O :pz -3.4282 0.0000 -2.6238 -1.5801 -3.6416 8.1381 0.0000
39 O :pz -5.4350 0.0000 0.5035 3.8224 -3.1594 6.3452 0.0000
40 O :dxx 0.0023 -0.0031 -0.0248 0.0495 -0.0065 0.0082 0.0389
41 O :dyy 0.0023 0.0031 -0.0248 0.0495 -0.0065 0.0082 -0.0389
42 O :dzz 0.0135 0.0000 -0.0259 0.0477 -0.0157 -0.0104 -0.0000
43 O :dxx 0.0136 -0.0049 -0.0464 0.1215 -0.0131 0.0018 -0.1092
44 O :dyy 0.0136 0.0049 -0.0464 0.1215 -0.0131 0.0018 0.1092
45 O :dzz 0.0177 -0.0000 -0.0127 0.2291 0.1849 -0.1844 -0.0000
46 O :dxx 0.0889 -0.0052 -0.5497 1.9349 -0.1038 -0.2284 0.6435
47 O :dyy 0.0889 0.0052 -0.5497 1.9349 -0.1038 -0.2284 -0.6435
48 O :dzz 0.7393 -0.0000 -0.7871 1.7363 -0.0783 -0.8560 -0.0000
49 O :fxxz 0.0032 0.0009 0.0120 0.0065 0.0096 -0.0158 0.0007
50 O :fyyz 0.0032 -0.0009 0.0120 0.0065 0.0096 -0.0158 -0.0007
52 O :fxxz 0.1771 -0.0038 0.2064 0.1368 0.2441 -0.4541 -0.0459
53 O :fyyz 0.1771 0.0038 0.2064 0.1368 0.2441 -0.4541 0.0459
54 O :fzzz 0.1089 0.0000 0.2387 0.1387 0.2655 -0.4334 -0.0000
55 O :g500 -0.0018 -0.0006 -0.0082 0.0189 -0.0015 0.0043 0.0065
56 O :g500 -0.0036 0.0000 -0.0163 0.0378 -0.0029 0.0085 0.0000
57 O :g500 0.0072 -0.0010 -0.0168 0.0306 -0.0022 -0.0059 0.0145
58 O :g500 -0.0018 0.0006 -0.0082 0.0189 -0.0015 0.0043 -0.0065
59 O :g500 0.0072 0.0010 -0.0168 0.0306 -0.0022 -0.0059 -0.0145
60 O :g500 0.0131 0.0000 -0.0059 0.0175 -0.0081 -0.0103 -0.0000
Orbital 15
1 C :s -0.0438
2 C :s -0.5037
3 C :s 4.0934
4 C :s -4.2800
5 C :s -1.4291
6 C :pz -0.8597
7 C :pz 1.2070
8 C :pz -3.4450
9 C :pz -0.8456
12 C :dzz 0.0813
13 C :dxx 0.2706
14 C :dyy 0.2706
16 C :dxx 0.8624
17 C :dyy 0.8624
18 C :dzz -1.4803
21 C :fzzz -0.0583
22 C :fxxz 0.1418
23 C :fyyz 0.1418
24 C :fzzz -0.3290
26 C :g500 0.0140
27 C :g500 0.0530
29 C :g500 0.0530
30 C :g500 -0.0101
32 O :s 0.2806
33 O :s 1.1999
34 O :s 2.5777
35 O :s -0.0855
36 O :pz -0.2978
37 O :pz 0.4869
38 O :pz -2.1506
39 O :pz 2.3010
40 O :dxx 0.0246
41 O :dyy 0.0246
42 O :dzz -0.0451
43 O :dxx 0.0577
44 O :dyy 0.0577
45 O :dzz 0.3387
46 O :dxx 1.2163
47 O :dyy 1.2163
48 O :dzz -1.0134
49 O :fxxz 0.0180
50 O :fyyz 0.0180
52 O :fxxz 0.2245
53 O :fyyz 0.2245
54 O :fzzz 0.4759
55 O :g500 0.0127
56 O :g500 0.0254
58 O :g500 0.0127
60 O :g500 -0.0278
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :px 0.5633 -0.2540 -0.6204 0.3230 0.2066 -1.1998 -0.0864
2 C :px -0.0189 -0.5085 0.9298 -0.4780 0.0648 -2.8137 -2.2442
3 C :px -0.1134 1.9663 -4.6619 -0.0381 2.1354 13.0450 1.4452
4 C :px -0.1091 -1.6031 0.9822 -1.8989 0.6926 -0.8506 -1.3080
5 C :dxz 0.0253 0.0068 0.0338 -0.0089 0.3184 0.0062 0.1245
6 C :dxz 0.0113 -0.0243 -0.2406 -0.4483 -1.2624 0.1116 -1.8917
7 C :dxz 0.0235 -0.1522 -0.0710 -1.2211 2.6971 0.6626 -2.1070
8 C :fxxx -0.0006 -0.0138 0.0237 -0.0062 -0.0014 -0.0671 -0.0291
9 C :fxyy -0.0006 -0.0138 0.0237 -0.0062 -0.0014 -0.0671 -0.0291
10 C :fxzz 0.0068 -0.0132 0.0194 -0.0269 0.0352 -0.0497 -0.1275
11 C :fxxx 0.0003 -0.2265 0.4556 -0.0867 -0.0862 -1.3603 -0.5463
12 C :fxyy 0.0003 -0.2265 0.4556 -0.0867 -0.0862 -1.3603 -0.5463
13 C :fxzz 0.0054 -0.2604 0.4221 -0.3486 0.2376 -1.2453 -1.3213
14 C :g500 0.0020 -0.0004 0.0168 0.0073 0.1394 0.0013 0.0691
15 C :g500 0.0020 -0.0004 0.0168 0.0073 0.1394 0.0013 0.0691
16 C :g500 0.0038 -0.0020 0.0146 -0.0071 0.1853 0.0152 0.0120
17 O :px 0.8098 0.3645 0.1909 -0.5855 -0.4156 0.0040 0.4055
18 O :px -0.0135 0.1178 0.1872 0.7254 1.0130 0.0827 0.5875
19 O :px -0.0103 -0.3468 -0.6009 -2.1941 -4.9320 -0.6524 0.2281
20 O :px -0.0686 0.7032 1.0274 3.5603 -1.6874 -0.9927 3.1635
21 O :dxz -0.0061 -0.0005 0.0028 -0.0144 0.0155 0.0214 -0.0781
22 O :dxz -0.0262 0.0056 0.0332 0.0533 -0.0419 -0.0044 0.1194
23 O :dxz -0.0230 -0.1152 -0.0923 -0.7829 0.6411 0.3650 -3.2459
24 O :fxxx 0.0002 0.0026 0.0044 0.0151 0.0154 0.0008 0.0168
25 O :fxyy 0.0002 0.0026 0.0044 0.0151 0.0154 0.0008 0.0168
26 O :fxzz 0.0030 0.0023 0.0013 0.0108 0.0125 -0.0012 0.0164
27 O :fxxx -0.0019 0.0526 0.0814 0.3107 0.4429 0.0452 0.2523
28 O :fxyy -0.0019 0.0526 0.0814 0.3107 0.4429 0.0452 0.2523
29 O :fxzz 0.0014 0.0677 0.1015 0.4191 0.3474 -0.0226 0.6255
30 O :g500 0.0007 0.0000 -0.0020 -0.0065 0.0157 0.0089 -0.0224
31 O :g500 0.0007 0.0000 -0.0020 -0.0065 0.0157 0.0089 -0.0224
32 O :g500 -0.0002 -0.0018 -0.0024 -0.0141 0.0196 0.0107 -0.0589
Orbital 8 9 10 11
1 C :px -0.0000 0.2791 0.1060 0.9340
2 C :px 0.0000 -0.2537 -0.7177 -2.6629
3 C :px 0.0000 -0.4855 1.1933 12.2069
4 C :px 0.0000 -0.2181 0.2843 -1.0965
5 C :dxz 0.0000 -0.7007 0.1923 0.2549
6 C :dxz -0.0000 3.9480 -1.6484 -1.5529
7 C :dxz 0.0000 -1.8244 0.3991 0.4875
8 C :fxxx 0.0235 -0.0113 0.0077 -0.0964
9 C :fxyy -0.0704 -0.0113 0.0077 -0.0964
10 C :fxzz -0.0000 -0.0601 -0.1276 -0.1083
11 C :fxxx -0.2145 -0.0797 -0.4458 -1.7180
12 C :fxyy 0.6435 -0.0797 -0.4458 -1.7180
13 C :fxzz -0.0000 -0.6672 0.4579 -1.7496
14 C :g500 -0.0033 -0.3365 0.1210 0.1236
15 C :g500 0.0100 -0.3365 0.1210 0.1236
16 C :g500 0.0000 -0.4340 0.1329 0.1195
17 O :px 0.0000 -0.5773 -0.1885 0.0796
18 O :px -0.0000 -2.9260 -2.8016 0.7165
19 O :px 0.0000 12.1509 9.5477 -2.2011
20 O :px -0.0000 0.0964 -0.9399 -0.3209
21 O :dxz 0.0000 -0.0276 -0.0385 0.0128
22 O :dxz -0.0000 -0.0629 0.1427 -0.0701
23 O :dxz 0.0000 -0.4015 -1.0554 0.0464
24 O :fxxx -0.0000 -0.0485 -0.0416 0.0093
25 O :fxyy 0.0001 -0.0485 -0.0416 0.0093
26 O :fxzz -0.0000 -0.0368 -0.0284 0.0172
27 O :fxxx -0.0040 -1.2731 -1.1512 0.2893
28 O :fxyy 0.0121 -1.2731 -1.1512 0.2893
29 O :fxzz -0.0000 -1.2387 -1.0714 0.3468
30 O :g500 -0.0016 -0.0276 0.0060 0.0054
31 O :g500 0.0049 -0.0276 0.0060 0.0054
32 O :g500 0.0000 -0.0184 -0.0288 -0.0024
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :py 0.5633 -0.2540 -0.6204 0.3230 0.2066 -1.1998 -0.0864
2 C :py -0.0189 -0.5085 0.9298 -0.4780 0.0648 -2.8137 -2.2442
3 C :py -0.1134 1.9663 -4.6619 -0.0381 2.1354 13.0450 1.4452
4 C :py -0.1091 -1.6031 0.9822 -1.8989 0.6926 -0.8506 -1.3080
5 C :dyz 0.0253 0.0068 0.0338 -0.0089 0.3184 0.0062 0.1245
6 C :dyz 0.0113 -0.0243 -0.2406 -0.4483 -1.2624 0.1116 -1.8917
7 C :dyz 0.0235 -0.1522 -0.0710 -1.2211 2.6971 0.6626 -2.1070
8 C :fxxy -0.0006 -0.0138 0.0237 -0.0062 -0.0014 -0.0671 -0.0291
9 C :fyyy -0.0006 -0.0138 0.0237 -0.0062 -0.0014 -0.0671 -0.0291
10 C :fyzz 0.0068 -0.0132 0.0194 -0.0269 0.0352 -0.0497 -0.1275
11 C :fxxy 0.0003 -0.2265 0.4556 -0.0867 -0.0862 -1.3603 -0.5463
12 C :fyyy 0.0003 -0.2265 0.4556 -0.0867 -0.0862 -1.3603 -0.5463
13 C :fyzz 0.0054 -0.2604 0.4221 -0.3486 0.2376 -1.2453 -1.3213
14 C :g500 0.0020 -0.0004 0.0168 0.0073 0.1394 0.0013 0.0691
15 C :g500 0.0020 -0.0004 0.0168 0.0073 0.1394 0.0013 0.0691
16 C :g500 0.0038 -0.0020 0.0146 -0.0071 0.1853 0.0152 0.0120
17 O :py 0.8098 0.3645 0.1909 -0.5855 -0.4156 0.0040 0.4055
18 O :py -0.0135 0.1178 0.1872 0.7254 1.0130 0.0827 0.5875
19 O :py -0.0103 -0.3468 -0.6009 -2.1941 -4.9320 -0.6524 0.2281
20 O :py -0.0686 0.7032 1.0274 3.5603 -1.6874 -0.9927 3.1635
21 O :dyz -0.0061 -0.0005 0.0028 -0.0144 0.0155 0.0214 -0.0781
22 O :dyz -0.0262 0.0056 0.0332 0.0533 -0.0419 -0.0044 0.1194
23 O :dyz -0.0230 -0.1152 -0.0923 -0.7829 0.6411 0.3650 -3.2459
24 O :fxxy 0.0002 0.0026 0.0044 0.0151 0.0154 0.0008 0.0168
25 O :fyyy 0.0002 0.0026 0.0044 0.0151 0.0154 0.0008 0.0168
26 O :fyzz 0.0030 0.0023 0.0013 0.0108 0.0125 -0.0012 0.0164
27 O :fxxy -0.0019 0.0526 0.0814 0.3107 0.4429 0.0452 0.2523
28 O :fyyy -0.0019 0.0526 0.0814 0.3107 0.4429 0.0452 0.2523
29 O :fyzz 0.0014 0.0677 0.1015 0.4191 0.3474 -0.0226 0.6255
30 O :g500 0.0007 0.0000 -0.0020 -0.0065 0.0157 0.0089 -0.0224
31 O :g500 0.0007 0.0000 -0.0020 -0.0065 0.0157 0.0089 -0.0224
32 O :g500 -0.0002 -0.0018 -0.0024 -0.0141 0.0196 0.0107 -0.0589
Orbital 8 9 10 11
1 C :py -0.0000 0.2791 0.1060 0.9340
2 C :py 0.0000 -0.2537 -0.7177 -2.6629
3 C :py 0.0000 -0.4855 1.1933 12.2069
4 C :py 0.0000 -0.2181 0.2843 -1.0965
5 C :dyz 0.0000 -0.7007 0.1923 0.2549
6 C :dyz -0.0000 3.9480 -1.6484 -1.5529
7 C :dyz 0.0000 -1.8244 0.3991 0.4875
8 C :fxxy -0.0704 -0.0113 0.0077 -0.0964
9 C :fyyy 0.0235 -0.0113 0.0077 -0.0964
10 C :fyzz -0.0000 -0.0601 -0.1276 -0.1083
11 C :fxxy 0.6435 -0.0797 -0.4458 -1.7180
12 C :fyyy -0.2145 -0.0797 -0.4458 -1.7180
13 C :fyzz -0.0000 -0.6672 0.4579 -1.7496
14 C :g500 0.0100 -0.3365 0.1210 0.1236
15 C :g500 -0.0033 -0.3365 0.1210 0.1236
16 C :g500 0.0000 -0.4340 0.1329 0.1195
17 O :py 0.0000 -0.5773 -0.1885 0.0796
18 O :py 0.0000 -2.9260 -2.8016 0.7165
19 O :py -0.0000 12.1509 9.5477 -2.2011
20 O :py -0.0000 0.0964 -0.9399 -0.3209
21 O :dyz 0.0000 -0.0276 -0.0385 0.0128
22 O :dyz -0.0000 -0.0629 0.1427 -0.0701
23 O :dyz 0.0000 -0.4015 -1.0554 0.0464
24 O :fxxy 0.0001 -0.0485 -0.0416 0.0093
25 O :fyyy -0.0000 -0.0485 -0.0416 0.0093
26 O :fyzz -0.0000 -0.0368 -0.0284 0.0172
27 O :fxxy 0.0121 -1.2731 -1.1512 0.2893
28 O :fyyy -0.0040 -1.2731 -1.1512 0.2893
29 O :fyzz -0.0000 -1.2387 -1.0714 0.3468
30 O :g500 0.0049 -0.0276 0.0060 0.0054
31 O :g500 -0.0016 -0.0276 0.0060 0.0054
32 O :g500 0.0000 -0.0184 -0.0288 -0.0024
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :dxy 0.4052 -0.1767 1.1585 0.2209 -2.5737 -0.8159 0.1239
2 C :dxy -2.0941 1.0166 -6.9543 -1.5318 11.8107 3.7826 -1.6681
3 C :dxy 1.3038 -0.8460 1.0475 -0.4176 -1.0850 0.0103 -0.2413
4 C :fxyz -0.0021 -0.0214 -0.0254 0.0575 -0.0632 0.1778 -0.0544
5 C :fxyz 0.0454 -0.0590 0.0967 -1.7227 0.1149 0.1617 -1.1957
6 C :g500 0.1947 -0.0907 0.5960 0.1179 -1.2325 -0.4193 0.0594
7 C :g500 0.1947 -0.0907 0.5960 0.1179 -1.2325 -0.4193 0.0594
8 C :g500 0.1996 -0.1318 0.5947 -0.0166 -1.2914 -0.2081 -0.1084
9 O :dxy 0.0062 0.0777 0.0188 0.0106 -0.0079 0.0038 0.0236
10 O :dxy 0.0098 -0.2183 -0.1263 -0.0536 -0.2382 0.9073 -0.1011
11 O :dxy 0.0105 1.2869 0.3340 1.5725 0.1058 -1.0462 1.4158
12 O :fxyz -0.0018 0.0013 0.0019 0.0242 0.0069 -0.0044 0.1003
13 O :fxyz 0.0077 -0.0918 0.0310 -0.3389 -0.0045 0.2813 -1.7739
14 O :g500 0.0012 0.0131 0.0043 0.0014 -0.0087 0.0277 0.0121
15 O :g500 0.0012 0.0131 0.0043 0.0014 -0.0087 0.0277 0.0121
16 O :g500 0.0019 0.0290 0.0124 0.0375 -0.0113 -0.0301 0.0581
Orbital 8 9 10
1 C :dxy 0.0000 -0.1856 -0.3269
2 C :dxy -0.0000 1.4007 3.9097
3 C :dxy 0.0000 0.2059 -0.0899
4 C :fxyz 0.0000 -0.4945 1.0808
5 C :fxyz -0.0000 1.2103 0.5057
6 C :g500 -0.2875 -0.1991 -0.4488
7 C :g500 0.2875 -0.1991 -0.4488
8 C :g500 -0.0000 0.7673 0.3299
9 O :dxy 0.0000 -0.0926 -0.2074
10 O :dxy -0.0000 0.0154 0.1691
11 O :dxy 0.0000 -0.9786 -0.7054
12 O :fxyz -0.0000 0.0390 -0.0828
13 O :fxyz -0.0000 0.7259 1.1692
14 O :g500 -0.0089 -0.0539 -0.1200
15 O :g500 0.0089 -0.0539 -0.1200
16 O :g500 0.0000 -0.1917 -0.1070
Total CPU time used in SIRIUS : 3.14 seconds
Total wall time used in SIRIUS : 1.13 seconds
Date and time (Linux) : Wed Jan 22 15:15:11 2020
Host name : nazare081.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 -20.6446
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -11.2589
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 : 227
Number of t2 amplitudes : 59043
Total number of amplitudes in ccsd : 59270
Iter. 1: Coupled cluster MP2 energy : -112.9601479532222754
Iter. 1: Coupled cluster CC2 energy : -112.9600466688297331
Iter. 2: Coupled cluster CC2 energy : -112.9626474899251036
Iter. 3: Coupled cluster CC2 energy : -112.9630579519686222
Iter. 4: Coupled cluster CC2 energy : -112.9629867735159934
Iter. 5: Coupled cluster CC2 energy : -112.9629845337825316
Iter. 6: Coupled cluster CC2 energy : -112.9629863029469874
Iter. 7: Coupled cluster CC2 energy : -112.9629863513161467
Iter. 8: Coupled cluster CC2 energy : -112.9629862753770766
Iter. 9: Coupled cluster CC2 energy : -112.9629862769423596
CC2 energy converged to within 0.10D-07 is -112.962986276942
Final 2-norm of the CC vector function: 5.20648600D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.6080984125
Total MP2 energy: -112.9601479532
Total CC2 energy: -112.9629862769
+--------------------------------------------+
! 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: 59270
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.111
Start vector guessed from diagonal
... selected element no.112
Start vector guessed from diagonal
... selected element no.113
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4599926774 12.5170374776
2 0.5014587918 13.6453878481
3 0.6432382094 17.5034020533
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.502993599576754
@@ 1 2 -112.461527485180653
@@ 1 3 -112.319748067586346
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.5170 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2429 %
Double Excitation Contribution : 3.7571 %
||T1||/||T2|| : 5.0613
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.966770 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.065042 |
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | 0.066660 |
| 1 1 1 1 | 7 1 3 3 | 117 111 | 6897 | 0.047175 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | -0.069544 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | -0.069544 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.196207
Printed all double excitations greater than 0.038766
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6454 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2629 %
Double Excitation Contribution : 2.7371 %
||T1||/||T2|| : 5.9611
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 112 | | 0.967683 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.047010 |
| 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | 0.082305 |
| 1 1 1 1 | 7 2 3 3 | 117 112 | 6898 | 0.044413 |
| 2 1 2 1 | 2 2 1 3 | 167 112 | 13973 | -0.045838 |
| 3 1 3 1 | 2 2 1 3 | 198 112 | 19615 | -0.045838 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.197244
Printed all double excitations greater than 0.033089
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.5034 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8862 %
Double Excitation Contribution : 4.1138 %
||T1||/||T2|| : 4.8279
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 | 56 | | 0.301296 |
| 1 1 | 3 3 | 113 | | 0.857434 |
| 2 2 | 1 1 | 166 | | -0.225920 |
| 3 3 | 1 1 | 197 | | -0.225920 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | -0.053254 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | 6440 | 0.068371 |
| 1 1 1 1 | 7 3 3 3 | 117 113 | 6899 | 0.048108 |
| 2 1 2 1 | 2 3 1 3 | 167 113 | 13974 | -0.064186 |
| 3 1 3 1 | 2 3 1 3 | 198 113 | 19616 | -0.064186 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.195843
Printed all double excitations greater than 0.040565
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 118313
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.111
Start vector guessed from diagonal
... selected element no.112
Start vector guessed from diagonal
... selected element no.113
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4293817192 11.6840709326
2 0.4651499530 12.6573740863
3 0.5222104431 14.2100690048
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.533604557790568
@@ 1 2 -112.497836323943432
@@ 1 3 -112.440775833873090
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6841 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2074 %
Double Excitation Contribution (+/-): 0.2103 % / 0.5823 %
||T1||/||T2|| : 11.1880
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.841668 |
| 1 1 | 2 3 | 112 | | -0.495526 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.018211 |
| 1 1 1 1 | 7 1 3 3 | 117 111 | (-) 6897 | 0.020640 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | (+) 13972 | -0.017999 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | -0.027129 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | (+) 19614 | -0.017999 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | -0.027129 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.199206
Printed all double excitations greater than 0.017805
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6574 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1449 %
Double Excitation Contribution (+/-): 0.1998 % / 0.6552 %
||T1||/||T2|| : 10.7680
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.487848 |
| 1 1 | 2 3 | 112 | | 0.829658 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.039358 |
| 1 1 1 1 | 7 2 3 3 | 117 112 | (-) 6898 | 0.022931 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | -0.019048 |
| 2 1 2 1 | 2 2 1 3 | 167 112 | (-) 13973 | -0.020394 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | -0.019048 |
| 3 1 3 1 | 2 2 1 3 | 198 112 | (-) 19615 | -0.020394 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.199143
Printed all double excitations greater than 0.018494
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.2101 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2660 %
Double Excitation Contribution (+/-): 0.2904 % / 0.4435 %
||T1||/||T2|| : 11.6293
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 166 | | 0.540599 |
| 2 2 | 2 1 | 167 | | 0.380960 |
| 3 3 | 1 1 | 197 | | 0.540599 |
| 3 3 | 2 1 | 198 | | 0.380960 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | 0.021647 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9355
Printed all single excitations greater than 0.199265
Printed all double excitations greater than 0.017135
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 55432
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 63
Start vector guessed from diagonal
... selected element no. 64
Start vector guessed from diagonal
... selected element no. 94
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4006372252 10.9018934633
2 0.5257443417 14.3062312791
3 0.6133734448 16.6907404713
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.562349051757877
@@ 2 2 -112.437241935209869
@@ 2 3 -112.349612832119774
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.9019 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4802 %
Double Excitation Contribution : 3.5198 %
||T1||/||T2|| : 5.2355
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.907052 |
| 2 1 | 2 3 | 64 | | 0.319100 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.053133 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.061120 |
| 2 1 1 1 | 25 32 3 2 | 87 87 | 14191 | 0.042515 |
| 2 1 1 1 | 4 33 1 2 | 4 88 | 14272 | -0.045179 |
| 1 1 2 1 | 44 32 1 2 | 137 87 | 14241 | -0.047922 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.196449
Printed all double excitations greater than 0.037522
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3062 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9090 %
Double Excitation Contribution : 3.0910 %
||T1||/||T2|| : 5.5992
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | -0.339409 |
| 2 1 | 2 3 | 64 | | 0.899454 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.051376 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.065378 |
| 2 1 1 1 | 5 34 2 2 | 36 89 | 14468 | -0.053988 |
| 2 1 1 1 | 5 34 3 2 | 67 89 | 14499 | -0.041792 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | 14412 | -0.035191 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.196885
Printed all double excitations greater than 0.035163
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.6907 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8921 %
Double Excitation Contribution : 5.1079 %
||T1||/||T2|| : 4.3102
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 | | 0.847323 |
| 2 1 | 2 2 | 33 | | 0.400493 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.064793 |
| 2 1 1 1 | 20 45 1 1 | 20 45 | 7236 | -0.049416 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.076910 |
| 4 1 3 1 | 4 44 1 1 | 152 44 | 7204 | 0.047756 |
| 4 1 3 1 | 5 44 1 1 | 153 44 | 7205 | -0.051225 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9465
Printed all single excitations greater than 0.194825
Printed all double excitations greater than 0.045201
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 110700
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 63
Start vector guessed from diagonal
... selected element no. 64
Start vector guessed from diagonal
... selected element no. 94
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3141029561 8.5471762198
2 0.5022059785 13.6657198330
3 0.5707684030 15.5313983082
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.648883320847247
@@ 2 2 -112.460780298460776
@@ 2 3 -112.392217873968661
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5472 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4192 %
Double Excitation Contribution (+/-): 0.1379 % / 0.4429 %
||T1||/||T2|| : 13.0834
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.802183 |
| 2 1 | 2 3 | 64 | | 0.542905 |
| 2 1 | 3 3 | 65 | | -0.215975 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.018260 |
| 2 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | 0.017529 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.199418
Printed all double excitations greater than 0.015242
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6657 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0960 %
Double Excitation Contribution (+/-): 0.2106 % / 0.6934 %
||T1||/||T2|| : 10.4700
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | -0.563958 |
| 2 1 | 2 3 | 64 | | 0.797693 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.021174 |
| 2 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | -0.019481 |
| 2 1 1 1 | 5 34 3 2 | 67 89 | (-) 14499 | 0.019062 |
| 1 1 2 1 | 44 32 1 2 | 137 87 | (-) 14241 | -0.025464 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.022826 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | -0.024158 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.199094
Printed all double excitations greater than 0.019016
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5314 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5101 %
Double Excitation Contribution (+/-): 0.4420 % / 1.0478 %
||T1||/||T2|| : 8.1315
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 | | 0.803604 |
| 2 1 | 2 2 | 33 | | 0.518515 |
| 2 1 | 3 2 | 34 | | -0.212965 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.029035 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | (-) 7203 | -0.024808 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.198505
Printed all double excitations greater than 0.024412
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 55432
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 63
Start vector guessed from diagonal
... selected element no. 64
Start vector guessed from diagonal
... selected element no.110
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4006372252 10.9018934633
2 0.5257443417 14.3062312791
3 0.6133734448 16.6907404713
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.562349051757920
@@ 3 2 -112.437241935209954
@@ 3 3 -112.349612832119774
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.9019 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4802 %
Double Excitation Contribution : 3.5198 %
||T1||/||T2|| : 5.2355
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.907052 |
| 3 1 | 2 3 | 64 | | 0.319100 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.053133 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.061120 |
| 3 1 1 1 | 25 32 3 2 | 87 87 | 14191 | 0.042515 |
| 3 1 1 1 | 4 33 1 2 | 4 88 | 14272 | -0.047922 |
| 1 1 3 1 | 28 32 1 2 | 137 87 | 14241 | -0.045179 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.196449
Printed all double excitations greater than 0.037522
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3062 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9090 %
Double Excitation Contribution : 3.0910 %
||T1||/||T2|| : 5.5992
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | -0.339409 |
| 3 1 | 2 3 | 64 | | 0.899454 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.051376 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.065378 |
| 3 1 1 1 | 5 34 2 2 | 36 89 | 14468 | -0.041792 |
| 3 1 1 1 | 5 34 3 2 | 67 89 | 14499 | -0.053988 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | 14412 | -0.035191 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.196885
Printed all double excitations greater than 0.035163
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.6907 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8921 %
Double Excitation Contribution : 5.1079 %
||T1||/||T2|| : 4.3102
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 | | 0.847323 |
| 3 1 | 2 2 | 33 | | 0.400493 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.076910 |
| 3 1 1 1 | 19 45 1 1 | 19 45 | 7235 | 0.047756 |
| 3 1 1 1 | 20 45 1 1 | 20 45 | 7236 | -0.051225 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.064793 |
| 1 1 3 1 | 44 44 1 1 | 153 44 | 7205 | -0.049416 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9465
Printed all single excitations greater than 0.194825
Printed all double excitations greater than 0.045201
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 110700
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 63
Start vector guessed from diagonal
... selected element no. 64
Start vector guessed from diagonal
... selected element no.110
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3141029561 8.5471762198
2 0.5022059785 13.6657198330
3 0.5707684030 15.5313983082
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.648883320847247
@@ 3 2 -112.460780298460918
@@ 3 3 -112.392217873968661
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5472 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4192 %
Double Excitation Contribution (+/-): 0.1379 % / 0.4429 %
||T1||/||T2|| : 13.0834
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.802183 |
| 3 1 | 2 3 | 64 | | 0.542905 |
| 3 1 | 3 3 | 65 | | -0.215975 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.018260 |
| 1 1 3 1 | 28 32 1 2 | 137 87 | (-) 14241 | 0.017529 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.199418
Printed all double excitations greater than 0.015242
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6657 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0960 %
Double Excitation Contribution (+/-): 0.2106 % / 0.6934 %
||T1||/||T2|| : 10.4700
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | -0.563958 |
| 3 1 | 2 3 | 64 | | 0.797693 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.021174 |
| 3 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | -0.025464 |
| 3 1 1 1 | 5 34 2 2 | 36 89 | (-) 14468 | 0.019062 |
| 1 1 3 1 | 28 32 1 2 | 137 87 | (-) 14241 | -0.019481 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.022826 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | -0.024158 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.199094
Printed all double excitations greater than 0.019016
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5314 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5101 %
Double Excitation Contribution (+/-): 0.4420 % / 1.0478 %
||T1||/||T2|| : 8.1315
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 | | 0.803604 |
| 3 1 | 2 2 | 33 | | 0.518515 |
| 3 1 | 3 2 | 34 | | -0.212965 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.024808 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | -0.029035 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.198505
Printed all double excitations greater than 0.024412
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 51976
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 80
Start vector guessed from diagonal
... selected element no. 49
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 0.5810556538 15.8113286416
2 0.5898248074 16.0499494516
3 0.7375013455 20.0684324680
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.381930623190883
@@ 4 2 -112.373161469510777
@@ 4 3 -112.225484931432916
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.8113 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1447 %
Double Excitation Contribution : 2.8553 %
||T1||/||T2|| : 5.8329
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 | 80 | | -0.572704 |
| 2 3 | 2 1 | 81 | | -0.358557 |
| 3 2 | 1 1 | 49 | | 0.572704 |
| 3 2 | 2 1 | 50 | | 0.358557 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 1 | 33 1 | 33 | -0.007453 |
| 3 2 1 1 | 1 2 1 2 | 1 33 | 5249 | 0.007453 |
| 4 2 2 1 | 4 1 1 1 | 97 1 | 97 | -0.007573 |
| 4 2 2 1 | 9 1 1 1 | 102 1 | 102 | 0.010421 |
| 4 2 2 1 | 4 1 1 3 | 97 63 | 10265 | -0.014161 |
| 4 2 2 1 | 11 1 1 3 | 104 63 | 10272 | -0.007909 |
| 4 2 2 1 | 4 2 1 3 | 97 64 | 10429 | -0.010043 |
| 4 2 2 1 | 11 2 1 3 | 104 64 | 10436 | -0.008127 |
| 1 2 3 1 | 40 1 1 1 | 149 1 | 149 | 0.007573 |
| 1 2 3 1 | 41 1 1 1 | 150 1 | 150 | 0.010421 |
| 1 2 3 1 | 40 1 1 3 | 149 63 | 10317 | 0.014161 |
| 1 2 3 1 | 42 1 1 3 | 151 63 | 10319 | -0.007909 |
| 1 2 3 1 | 40 2 1 3 | 149 64 | 10481 | 0.010043 |
| 1 2 3 1 | 42 2 1 3 | 151 64 | 10483 | -0.008127 |
| 3 1 1 2 | 1 1 1 1 | 1 94 | 15253 | -0.007573 |
| 3 1 1 2 | 1 1 3 1 | 63 94 | 15315 | -0.014161 |
| 3 1 1 2 | 2 1 3 1 | 64 94 | 15316 | -0.010043 |
| 3 1 1 2 | 1 2 1 1 | 1 95 | 15417 | -0.010421 |
| 3 1 1 2 | 1 3 3 1 | 63 96 | 15643 | 0.007909 |
| 3 1 1 2 | 2 3 3 1 | 64 96 | 15644 | 0.008127 |
| 3 1 1 2 | 1 20 1 1 | 1 113 | 18369 | -0.007573 |
| 3 1 1 2 | 1 20 3 1 | 63 113 | 18431 | -0.014161 |
| 3 1 1 2 | 2 20 3 1 | 64 113 | 18432 | -0.010043 |
| 3 1 1 2 | 1 25 1 1 | 1 118 | 19189 | 0.010421 |
| 3 1 1 2 | 1 27 3 1 | 63 120 | 19579 | -0.007909 |
| 3 1 1 2 | 2 27 3 1 | 64 120 | 19580 | -0.008127 |
| 4 1 1 1 | 11 45 1 2 | 11 100 | 37797 | -0.008258 |
| 4 1 1 1 | 8 46 1 2 | 8 101 | 37904 | 0.013166 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | 37905 | 0.009207 |
| 4 1 1 1 | 10 46 1 2 | 10 101 | 37906 | -0.007771 |
| 4 1 1 1 | 11 46 1 2 | 11 101 | 37907 | 0.010275 |
| 4 1 1 1 | 13 46 1 2 | 13 101 | 37909 | 0.008930 |
| 4 1 1 1 | 14 46 1 2 | 14 101 | 37910 | 0.011073 |
| 4 1 1 1 | 14 48 1 2 | 14 103 | 38130 | 0.008050 |
| 4 1 1 1 | 15 48 1 2 | 15 103 | 38131 | -0.007261 |
| 4 1 1 1 | 6 50 2 2 | 22 105 | 38358 | 0.007198 |
| 4 1 1 1 | 4 54 3 2 | 36 109 | 38812 | -0.007381 |
| 4 1 1 1 | 9 54 3 2 | 41 109 | 38817 | -0.008196 |
| 4 1 1 1 | 8 54 1 3 | 8 164 | 44834 | 0.008258 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | 44941 | -0.013166 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | 44942 | -0.009207 |
| 4 1 1 1 | 7 55 1 3 | 7 165 | 44943 | -0.007771 |
| 4 1 1 1 | 8 55 1 3 | 8 165 | 44944 | -0.010275 |
| 4 1 1 1 | 10 55 1 3 | 10 165 | 44946 | -0.008930 |
| 4 1 1 1 | 11 55 1 3 | 11 165 | 44947 | -0.011073 |
| 3 1 2 1 | 12 13 1 2 | 60 68 | 34326 | -0.007771 |
| 3 1 2 1 | 14 45 1 2 | 62 100 | 37848 | 0.013160 |
| 3 1 2 1 | 16 45 1 2 | 64 100 | 37850 | -0.012804 |
| 3 1 2 1 | 19 45 1 2 | 67 100 | 37853 | -0.007311 |
| 3 1 2 1 | 21 45 1 2 | 69 100 | 37855 | -0.010262 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.031252 |
| 3 1 2 1 | 15 46 1 2 | 63 101 | 37959 | 0.007944 |
| 3 1 2 1 | 16 46 1 2 | 64 101 | 37960 | -0.026681 |
| 3 1 2 1 | 19 46 1 2 | 67 101 | 37963 | 0.011601 |
| 3 1 2 1 | 21 48 1 2 | 69 103 | 38185 | 0.017060 |
| 3 1 2 1 | 22 48 1 2 | 70 103 | 38186 | 0.013173 |
| 3 1 2 1 | 23 48 1 2 | 71 103 | 38187 | -0.015634 |
| 3 1 2 1 | 26 48 1 2 | 74 103 | 38190 | 0.006949 |
| 3 1 2 1 | 11 54 1 3 | 59 164 | 44885 | -0.013160 |
| 3 1 2 1 | 13 54 1 3 | 61 164 | 44887 | 0.012804 |
| 3 1 2 1 | 16 54 1 3 | 64 164 | 44890 | 0.007311 |
| 3 1 2 1 | 18 54 1 3 | 66 164 | 44892 | 0.010262 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.031252 |
| 3 1 2 1 | 12 55 1 3 | 60 165 | 44996 | -0.010354 |
| 3 1 2 1 | 13 55 1 3 | 61 165 | 44997 | 0.023857 |
| 3 1 2 1 | 14 55 1 3 | 62 165 | 44998 | 0.007025 |
| 3 1 2 1 | 16 55 1 3 | 64 165 | 45000 | -0.009001 |
| 2 1 3 1 | 12 13 1 2 | 91 68 | 34357 | 0.007771 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.031252 |
| 2 1 3 1 | 15 46 1 2 | 94 101 | 37990 | 0.010354 |
| 2 1 3 1 | 16 46 1 2 | 95 101 | 37991 | -0.023857 |
| 2 1 3 1 | 17 46 1 2 | 96 101 | 37992 | -0.007025 |
| 2 1 3 1 | 19 46 1 2 | 98 101 | 37994 | 0.009001 |
| 2 1 3 1 | 21 48 1 2 | 100 103 | 38216 | 0.014650 |
| 2 1 3 1 | 22 48 1 2 | 101 103 | 38217 | 0.013173 |
| 2 1 3 1 | 23 48 1 2 | 102 103 | 38218 | -0.012961 |
| 2 1 3 1 | 29 50 1 2 | 108 105 | 38444 | -0.006948 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.031252 |
| 2 1 3 1 | 12 55 1 3 | 91 165 | 45027 | -0.007944 |
| 2 1 3 1 | 13 55 1 3 | 92 165 | 45028 | 0.026681 |
| 2 1 3 1 | 16 55 1 3 | 95 165 | 45031 | -0.011601 |
| 4 2 1 2 | 11 2 1 1 | 11 167 | 45167 | -0.008050 |
| 4 2 1 2 | 12 2 1 1 | 12 167 | 45168 | 0.007261 |
| 4 2 1 2 | 3 4 2 1 | 19 169 | 45395 | -0.007198 |
| 4 2 1 2 | 1 8 3 1 | 33 173 | 45849 | 0.007381 |
| 4 2 1 2 | 6 8 3 1 | 38 173 | 45854 | 0.008196 |
| 3 2 2 2 | 18 2 1 1 | 66 167 | 45222 | -0.014650 |
| 3 2 2 2 | 19 2 1 1 | 67 167 | 45223 | -0.013173 |
| 3 2 2 2 | 20 2 1 1 | 68 167 | 45224 | 0.012961 |
| 3 2 2 2 | 26 4 1 1 | 74 169 | 45450 | 0.006948 |
| 2 2 3 2 | 18 2 1 1 | 97 167 | 45253 | -0.017060 |
| 2 2 3 2 | 19 2 1 1 | 98 167 | 45254 | -0.013173 |
| 2 2 3 2 | 20 2 1 1 | 99 167 | 45255 | 0.015634 |
| 2 2 3 2 | 23 2 1 1 | 102 167 | 45258 | -0.006949 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.197124
Printed all double excitations greater than 0.006759
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0499 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7199 %
Double Excitation Contribution : 3.2801 %
||T1||/||T2|| : 5.4302
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 | 80 | | 0.581579 |
| 2 3 | 2 1 | 81 | | 0.348257 |
| 3 2 | 1 1 | 49 | | 0.581579 |
| 3 2 | 2 1 | 50 | | 0.348257 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.037604 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | 0.037604 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9601
Printed all single excitations greater than 0.196693
Printed all double excitations greater than 0.036222
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.0684 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2581 %
Double Excitation Contribution : 3.7419 %
||T1||/||T2|| : 5.0719
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 | 80 | | -0.263547 |
| 2 3 | 2 1 | 81 | | 0.437637 |
| 3 2 | 1 1 | 49 | | -0.263547 |
| 3 2 | 2 1 | 50 | | 0.437637 |
| 4 1 | 1 3 | 33 | | 0.653683 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 13 1 2 | 5 68 | 34271 | -0.040697 |
| 4 1 1 1 | 6 13 1 2 | 6 68 | 34272 | 0.040185 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.196222
Printed all double excitations greater than 0.038688
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 103842
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 80
Start vector guessed from diagonal
... selected element no. 49
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 0.5522402144 15.0272206505
2 0.5806305439 15.7997608128
3 0.7281433084 19.8137873250
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.410746062532098
@@ 4 2 -112.382355733090961
@@ 4 3 -112.234842968535588
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.0272 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2032 %
Double Excitation Contribution (+/-): 0.2027 % / 0.5940 %
||T1||/||T2|| : 11.1583
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 | 80 | | 0.558145 |
| 2 3 | 2 1 | 81 | | 0.374666 |
| 3 2 | 1 1 | 49 | | 0.558145 |
| 3 2 | 2 1 | 50 | | 0.374666 |
+-----------------------------------------------------------------------------+
| 4 2 2 1 | 9 1 1 1 | 102 1 | (-) 102 | -0.003849 |
| 4 2 2 1 | 4 1 1 3 | 97 63 | (-) 10265 | -0.003693 |
| 1 2 3 1 | 41 1 1 1 | 150 1 | (-) 150 | -0.004929 |
| 1 2 3 1 | 40 1 1 3 | 149 63 | (-) 10317 | -0.005607 |
| 1 2 3 1 | 42 1 1 3 | 151 63 | (-) 10319 | 0.003644 |
| 1 2 3 1 | 40 2 1 3 | 149 64 | (-) 10481 | -0.004032 |
| 1 2 3 1 | 42 2 1 3 | 151 64 | (-) 10483 | 0.003796 |
| 3 1 1 2 | 1 1 3 1 | 63 94 | (-) 15315 | 0.005607 |
| 3 1 1 2 | 2 1 3 1 | 64 94 | (-) 15316 | 0.004032 |
| 3 1 1 2 | 1 2 1 1 | 1 95 | (-) 15417 | 0.004929 |
| 3 1 1 2 | 1 3 3 1 | 63 96 | (-) 15643 | -0.003644 |
| 3 1 1 2 | 2 3 3 1 | 64 96 | (-) 15644 | -0.003796 |
| 3 1 1 2 | 1 20 3 1 | 63 113 | (-) 18431 | -0.003693 |
| 3 1 1 2 | 1 25 1 1 | 1 118 | (-) 19189 | -0.003849 |
| 4 1 1 1 | 11 45 1 2 | 11 100 | (+) 37797 | -0.004050 |
| 4 1 1 1 | 11 45 1 2 | 11 100 | (-) 37797 | 0.003880 |
| 4 1 1 1 | 8 46 1 2 | 8 101 | (+) 37904 | 0.004413 |
| 4 1 1 1 | 8 46 1 2 | 8 101 | (-) 37904 | -0.005821 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | (+) 37905 | 0.004734 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | (-) 37905 | -0.004321 |
| 4 1 1 1 | 10 46 1 2 | 10 101 | (-) 37906 | 0.003700 |
| 4 1 1 1 | 11 46 1 2 | 11 101 | (+) 37907 | 0.005692 |
| 4 1 1 1 | 11 46 1 2 | 11 101 | (-) 37907 | -0.004932 |
| 4 1 1 1 | 13 46 1 2 | 13 101 | (-) 37909 | -0.003962 |
| 4 1 1 1 | 14 46 1 2 | 14 101 | (+) 37910 | 0.004211 |
| 4 1 1 1 | 14 46 1 2 | 14 101 | (-) 37910 | -0.005169 |
| 4 1 1 1 | 14 48 1 2 | 14 103 | (-) 38130 | -0.003955 |
| 4 1 1 1 | 2 48 2 2 | 18 103 | (+) 38134 | 0.004143 |
| 4 1 1 1 | 4 54 3 2 | 36 109 | (-) 38812 | 0.003726 |
| 4 1 1 1 | 9 54 3 2 | 41 109 | (-) 38817 | 0.004093 |
| 4 1 1 1 | 8 54 1 3 | 8 164 | (+) 44834 | -0.004050 |
| 4 1 1 1 | 8 54 1 3 | 8 164 | (-) 44834 | 0.003880 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | (+) 44941 | 0.004413 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | (-) 44941 | -0.005821 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | (+) 44942 | 0.004734 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | (-) 44942 | -0.004321 |
| 4 1 1 1 | 7 55 1 3 | 7 165 | (-) 44943 | -0.003700 |
| 4 1 1 1 | 8 55 1 3 | 8 165 | (+) 44944 | 0.005692 |
| 4 1 1 1 | 8 55 1 3 | 8 165 | (-) 44944 | -0.004932 |
| 4 1 1 1 | 10 55 1 3 | 10 165 | (-) 44946 | -0.003962 |
| 4 1 1 1 | 11 55 1 3 | 11 165 | (+) 44947 | 0.004211 |
| 4 1 1 1 | 11 55 1 3 | 11 165 | (-) 44947 | -0.005169 |
| 3 1 2 1 | 14 45 1 2 | 62 100 | (+) 37848 | 0.006082 |
| 3 1 2 1 | 14 45 1 2 | 62 100 | (-) 37848 | -0.006071 |
| 3 1 2 1 | 16 45 1 2 | 64 100 | (+) 37850 | -0.004796 |
| 3 1 2 1 | 16 45 1 2 | 64 100 | (-) 37850 | 0.005930 |
| 3 1 2 1 | 21 45 1 2 | 69 100 | (+) 37855 | -0.004111 |
| 3 1 2 1 | 21 45 1 2 | 69 100 | (-) 37855 | 0.004791 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | -0.014142 |
| 3 1 2 1 | 16 46 1 2 | 64 101 | (-) 37960 | 0.012783 |
| 3 1 2 1 | 19 46 1 2 | 67 101 | (-) 37963 | -0.005338 |
| 3 1 2 1 | 21 48 1 2 | 69 103 | (-) 38185 | -0.008222 |
| 3 1 2 1 | 22 48 1 2 | 70 103 | (-) 38186 | -0.005415 |
| 3 1 2 1 | 23 48 1 2 | 71 103 | (-) 38187 | 0.007481 |
| 3 1 2 1 | 11 54 1 3 | 59 164 | (+) 44885 | 0.006082 |
| 3 1 2 1 | 11 54 1 3 | 59 164 | (-) 44885 | -0.006071 |
| 3 1 2 1 | 13 54 1 3 | 61 164 | (+) 44887 | -0.004796 |
| 3 1 2 1 | 13 54 1 3 | 61 164 | (-) 44887 | 0.005930 |
| 3 1 2 1 | 18 54 1 3 | 66 164 | (+) 44892 | -0.004111 |
| 3 1 2 1 | 18 54 1 3 | 66 164 | (-) 44892 | 0.004791 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | -0.012138 |
| 3 1 2 1 | 13 55 1 3 | 61 165 | (-) 44997 | 0.010614 |
| 3 1 2 1 | 16 55 1 3 | 64 165 | (-) 45000 | -0.004214 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | -0.012138 |
| 2 1 3 1 | 16 46 1 2 | 95 101 | (+) 37991 | -0.009863 |
| 2 1 3 1 | 16 46 1 2 | 95 101 | (-) 37991 | 0.010614 |
| 2 1 3 1 | 17 46 1 2 | 96 101 | (+) 37992 | -0.005877 |
| 2 1 3 1 | 19 46 1 2 | 98 101 | (-) 37994 | -0.004214 |
| 2 1 3 1 | 21 46 1 2 | 100 101 | (+) 37996 | -0.004922 |
| 2 1 3 1 | 21 48 1 2 | 100 103 | (-) 38216 | -0.007119 |
| 2 1 3 1 | 22 48 1 2 | 101 103 | (-) 38217 | -0.006453 |
| 2 1 3 1 | 23 48 1 2 | 102 103 | (-) 38218 | 0.006576 |
| 2 1 3 1 | 24 48 1 2 | 103 103 | (+) 38219 | -0.004094 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | -0.014142 |
| 2 1 3 1 | 13 55 1 3 | 92 165 | (-) 45028 | 0.012783 |
| 2 1 3 1 | 16 55 1 3 | 95 165 | (-) 45031 | -0.005338 |
| 4 2 1 2 | 11 2 1 1 | 11 167 | (-) 45167 | -0.003955 |
| 4 2 1 2 | 15 2 1 1 | 15 167 | (+) 45171 | 0.004143 |
| 4 2 1 2 | 1 8 3 1 | 33 173 | (-) 45849 | 0.003726 |
| 4 2 1 2 | 6 8 3 1 | 38 173 | (-) 45854 | 0.004093 |
| 3 2 2 2 | 18 2 1 1 | 66 167 | (-) 45222 | -0.007119 |
| 3 2 2 2 | 19 2 1 1 | 67 167 | (-) 45223 | -0.006453 |
| 3 2 2 2 | 20 2 1 1 | 68 167 | (-) 45224 | 0.006576 |
| 3 2 2 2 | 25 4 1 1 | 73 169 | (+) 45449 | 0.009863 |
| 2 2 3 2 | 18 2 1 1 | 97 167 | (-) 45253 | -0.008222 |
| 2 2 3 2 | 19 2 1 1 | 98 167 | (-) 45254 | -0.005415 |
| 2 2 3 2 | 20 2 1 1 | 99 167 | (-) 45255 | 0.007481 |
| 2 2 3 2 | 1 6 1 1 | 80 171 | (+) 45676 | 0.005877 |
| 2 2 3 2 | 2 6 1 1 | 81 171 | (+) 45677 | 0.004094 |
| 2 2 3 2 | 29 14 1 1 | 108 179 | (+) 46584 | 0.004922 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9525
Printed all single excitations greater than 0.199202
Printed all double excitations greater than 0.003570
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7998 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9864 %
Double Excitation Contribution (+/-): 0.2410 % / 0.7726 %
||T1||/||T2|| : 9.8823
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 | 80 | | -0.578725 |
| 2 3 | 2 1 | 81 | | -0.360681 |
| 3 2 | 1 1 | 49 | | 0.578725 |
| 3 2 | 2 1 | 50 | | 0.360681 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.005078 |
| 3 2 1 1 | 1 1 2 1 | 32 1 | (-) 32 | 0.004028 |
| 3 2 1 1 | 2 1 2 1 | 33 1 | (-) 33 | 0.005451 |
| 3 2 1 1 | 1 1 3 1 | 63 1 | (-) 63 | 0.004141 |
| 3 2 1 1 | 1 1 1 2 | 1 32 | (-) 5085 | 0.004028 |
| 3 2 1 1 | 1 1 2 2 | 32 32 | (-) 5116 | -0.007033 |
| 3 2 1 1 | 2 1 2 2 | 33 32 | (-) 5117 | -0.005364 |
| 3 2 1 1 | 1 2 1 2 | 1 33 | (-) 5249 | 0.005451 |
| 3 2 1 1 | 1 2 2 2 | 32 33 | (-) 5280 | -0.005364 |
| 3 2 1 1 | 1 1 1 3 | 1 63 | (+) 10169 | 0.005308 |
| 3 2 1 1 | 1 1 1 3 | 1 63 | (-) 10169 | 0.004141 |
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.012577 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.009965 |
| 3 2 1 1 | 3 1 3 3 | 65 63 | (-) 10233 | -0.004536 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.009965 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | (-) 10396 | 0.007181 |
| 3 2 1 1 | 1 3 3 3 | 63 65 | (-) 10559 | -0.004536 |
| 4 2 2 1 | 9 1 1 1 | 102 1 | (-) 102 | -0.004099 |
| 1 2 3 1 | 41 1 1 1 | 150 1 | (-) 150 | -0.004099 |
| 3 1 1 2 | 1 2 1 1 | 1 95 | (-) 15417 | -0.004099 |
| 3 1 1 2 | 1 25 1 1 | 1 118 | (-) 19189 | 0.004099 |
| 4 1 2 2 | 4 20 1 1 | 97 113 | (-) 18465 | 0.004860 |
| 1 1 3 2 | 40 1 1 1 | 149 94 | (-) 15401 | -0.004860 |
| 4 1 1 1 | 11 45 1 2 | 11 100 | (+) 37797 | -0.004334 |
| 4 1 1 1 | 11 45 1 2 | 11 100 | (-) 37797 | 0.004172 |
| 4 1 1 1 | 8 46 1 2 | 8 101 | (+) 37904 | 0.004702 |
| 4 1 1 1 | 8 46 1 2 | 8 101 | (-) 37904 | -0.006658 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | (+) 37905 | 0.004955 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | (-) 37905 | -0.004650 |
| 4 1 1 1 | 11 46 1 2 | 11 101 | (+) 37907 | 0.005755 |
| 4 1 1 1 | 11 46 1 2 | 11 101 | (-) 37907 | -0.005189 |
| 4 1 1 1 | 13 46 1 2 | 13 101 | (-) 37909 | -0.004517 |
| 4 1 1 1 | 14 46 1 2 | 14 101 | (+) 37910 | 0.004355 |
| 4 1 1 1 | 14 46 1 2 | 14 101 | (-) 37910 | -0.005594 |
| 4 1 1 1 | 14 48 1 2 | 14 103 | (-) 38130 | -0.004068 |
| 4 1 1 1 | 2 48 2 2 | 18 103 | (+) 38134 | 0.004089 |
| 4 1 1 1 | 9 54 3 2 | 41 109 | (-) 38817 | 0.004133 |
| 4 1 1 1 | 8 54 1 3 | 8 164 | (+) 44834 | 0.004334 |
| 4 1 1 1 | 8 54 1 3 | 8 164 | (-) 44834 | -0.004172 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | (+) 44941 | -0.004702 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | (-) 44941 | 0.006658 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | (+) 44942 | -0.004955 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | (-) 44942 | 0.004650 |
| 4 1 1 1 | 8 55 1 3 | 8 165 | (+) 44944 | -0.005755 |
| 4 1 1 1 | 8 55 1 3 | 8 165 | (-) 44944 | 0.005189 |
| 4 1 1 1 | 10 55 1 3 | 10 165 | (-) 44946 | 0.004517 |
| 4 1 1 1 | 11 55 1 3 | 11 165 | (+) 44947 | -0.004355 |
| 4 1 1 1 | 11 55 1 3 | 11 165 | (-) 44947 | 0.005594 |
| 3 1 2 1 | 14 45 1 2 | 62 100 | (+) 37848 | 0.006627 |
| 3 1 2 1 | 14 45 1 2 | 62 100 | (-) 37848 | -0.006650 |
| 3 1 2 1 | 16 45 1 2 | 64 100 | (+) 37850 | -0.005252 |
| 3 1 2 1 | 16 45 1 2 | 64 100 | (-) 37850 | 0.006470 |
| 3 1 2 1 | 21 45 1 2 | 69 100 | (+) 37855 | -0.004474 |
| 3 1 2 1 | 21 45 1 2 | 69 100 | (-) 37855 | 0.005185 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | -0.017857 |
| 3 1 2 1 | 15 46 1 2 | 63 101 | (-) 37959 | -0.005086 |
| 3 1 2 1 | 16 46 1 2 | 64 101 | (-) 37960 | 0.014307 |
| 3 1 2 1 | 19 46 1 2 | 67 101 | (-) 37963 | -0.005720 |
| 3 1 2 1 | 21 48 1 2 | 69 103 | (-) 38185 | -0.008441 |
| 3 1 2 1 | 22 48 1 2 | 70 103 | (-) 38186 | -0.005604 |
| 3 1 2 1 | 23 48 1 2 | 71 103 | (-) 38187 | 0.007380 |
| 3 1 2 1 | 11 54 1 3 | 59 164 | (+) 44885 | -0.006627 |
| 3 1 2 1 | 11 54 1 3 | 59 164 | (-) 44885 | 0.006650 |
| 3 1 2 1 | 13 54 1 3 | 61 164 | (+) 44887 | 0.005252 |
| 3 1 2 1 | 13 54 1 3 | 61 164 | (-) 44887 | -0.006470 |
| 3 1 2 1 | 18 54 1 3 | 66 164 | (+) 44892 | 0.004474 |
| 3 1 2 1 | 18 54 1 3 | 66 164 | (-) 44892 | -0.005185 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.013714 |
| 3 1 2 1 | 12 55 1 3 | 60 165 | (-) 44996 | 0.004144 |
| 3 1 2 1 | 13 55 1 3 | 61 165 | (-) 44997 | -0.011223 |
| 3 1 2 1 | 16 55 1 3 | 64 165 | (-) 45000 | 0.004687 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | -0.013714 |
| 2 1 3 1 | 15 46 1 2 | 94 101 | (-) 37990 | -0.004144 |
| 2 1 3 1 | 16 46 1 2 | 95 101 | (+) 37991 | -0.011226 |
| 2 1 3 1 | 16 46 1 2 | 95 101 | (-) 37991 | 0.011223 |
| 2 1 3 1 | 17 46 1 2 | 96 101 | (+) 37992 | -0.006908 |
| 2 1 3 1 | 19 46 1 2 | 98 101 | (-) 37994 | -0.004687 |
| 2 1 3 1 | 21 46 1 2 | 100 101 | (+) 37996 | -0.005432 |
| 2 1 3 1 | 21 48 1 2 | 100 103 | (-) 38216 | -0.007498 |
| 2 1 3 1 | 22 48 1 2 | 101 103 | (-) 38217 | -0.007689 |
| 2 1 3 1 | 23 48 1 2 | 102 103 | (-) 38218 | 0.006987 |
| 2 1 3 1 | 24 48 1 2 | 103 103 | (+) 38219 | -0.004576 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.017857 |
| 2 1 3 1 | 12 55 1 3 | 91 165 | (-) 45027 | 0.005086 |
| 2 1 3 1 | 13 55 1 3 | 92 165 | (-) 45028 | -0.014307 |
| 2 1 3 1 | 16 55 1 3 | 95 165 | (-) 45031 | 0.005720 |
| 4 2 1 2 | 11 2 1 1 | 11 167 | (-) 45167 | 0.004068 |
| 4 2 1 2 | 15 2 1 1 | 15 167 | (+) 45171 | -0.004089 |
| 4 2 1 2 | 6 8 3 1 | 38 173 | (-) 45854 | -0.004133 |
| 3 2 2 2 | 18 2 1 1 | 66 167 | (-) 45222 | 0.007498 |
| 3 2 2 2 | 19 2 1 1 | 67 167 | (-) 45223 | 0.007689 |
| 3 2 2 2 | 20 2 1 1 | 68 167 | (-) 45224 | -0.006987 |
| 3 2 2 2 | 25 4 1 1 | 73 169 | (+) 45449 | -0.011226 |
| 2 2 3 2 | 18 2 1 1 | 97 167 | (-) 45253 | 0.008441 |
| 2 2 3 2 | 19 2 1 1 | 98 167 | (-) 45254 | 0.005604 |
| 2 2 3 2 | 20 2 1 1 | 99 167 | (-) 45255 | -0.007380 |
| 2 2 3 2 | 1 6 1 1 | 80 171 | (+) 45676 | -0.006908 |
| 2 2 3 2 | 2 6 1 1 | 81 171 | (+) 45677 | -0.004576 |
| 2 2 3 2 | 29 14 1 1 | 108 179 | (+) 46584 | -0.005432 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.198984
Printed all double excitations greater than 0.004027
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.8138 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2030 %
Double Excitation Contribution (+/-): 0.1817 % / 0.6153 %
||T1||/||T2|| : 11.1566
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 81 | | 0.229224 |
| 3 2 | 2 1 | 50 | | 0.229224 |
| 4 1 | 1 3 | 33 | | 0.930563 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | 0.021179 |
| 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | -0.025227 |
| 4 1 1 1 | 11 13 1 2 | 11 68 | (-) 34277 | -0.018493 |
| 3 1 2 1 | 13 13 1 2 | 61 68 | (-) 34327 | 0.020521 |
| 2 1 3 1 | 13 13 1 2 | 92 68 | (-) 34358 | 0.020521 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.199201
Printed all double excitations greater than 0.017855
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 227
Number of t2 amplitudes : 59043
Total number of amplitudes in ccsd : 59270
Iter. 1: Coupled cluster RSTAR energy : -112.9629862769423596
Iter. 1: Coupled cluster CCSD energy : -112.9607383810205761
Iter. 2: Coupled cluster CCSD energy : -112.9665296523319142
Iter. 3: Coupled cluster CCSD energy : -112.9668161690898103
Iter. 4: Coupled cluster CCSD energy : -112.9667900470847712
Iter. 5: Coupled cluster CCSD energy : -112.9668026532306015
Iter. 6: Coupled cluster CCSD energy : -112.9667997875498742
Iter. 7: Coupled cluster CCSD energy : -112.9667996133878347
Iter. 8: Coupled cluster CCSD energy : -112.9667995122172925
Iter. 9: Coupled cluster CCSD energy : -112.9667994622991785
Iter. 10: Coupled cluster CCSD energy : -112.9667994507818065
Iter. 11: Coupled cluster CCSD energy : -112.9667994456045932
CCSD energy converged to within 0.10D-07 is -112.966799445605
Final 2-norm of the CC vector function: 1.39530813D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.6080984125
Total RSTAR energy: -112.9629862769
Total CCSD energy: -112.9667994456
+--------------------------------------------+
! 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: 59270
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 0.4588659459 12.4863775536
2 0.4982142495 13.5570993619
3 0.6433313461 17.5059364331
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.507933499747864
@@ 1 2 -112.468585196109188
@@ 1 3 -112.323468099500843
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4864 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7648 %
Double Excitation Contribution : 5.2352 %
||T1||/||T2|| : 4.2546
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.959239 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.064497 |
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | 0.076578 |
| 1 1 1 1 | 7 1 3 3 | 117 111 | 6897 | 0.059629 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | -0.080323 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | -0.080323 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.194694
Printed all double excitations greater than 0.045761
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5571 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7335 %
Double Excitation Contribution : 4.2665 %
||T1||/||T2|| : 4.7369
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 112 | | 0.959973 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.057338 |
| 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | 0.096895 |
| 1 1 1 1 | 7 2 3 3 | 117 112 | 6898 | 0.070695 |
| 2 1 2 1 | 2 2 1 3 | 167 112 | 13973 | -0.050983 |
| 3 1 3 1 | 2 2 1 3 | 198 112 | 19615 | -0.050983 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.195687
Printed all double excitations greater than 0.041311
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.5059 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5729 %
Double Excitation Contribution : 5.4271 %
||T1||/||T2|| : 4.1745
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 | 56 | | 0.228531 |
| 1 1 | 3 3 | 113 | | 0.877153 |
| 2 2 | 1 1 | 166 | | -0.214403 |
| 3 3 | 1 1 | 197 | | -0.214403 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | -0.054096 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | 6440 | 0.077814 |
| 1 1 1 1 | 7 3 3 3 | 117 113 | 6899 | 0.059871 |
| 2 1 2 1 | 2 3 1 3 | 167 113 | 13974 | -0.076259 |
| 3 1 3 1 | 2 3 1 3 | 198 113 | 19616 | -0.076259 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.194497
Printed all double excitations greater than 0.046592
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 118313
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 0.4286905967 11.6652645331
2 0.4644282441 12.6377353880
3 0.5146701930 14.0048883625
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.538108848936474
@@ 1 2 -112.502371201509035
@@ 1 3 -112.452129252626435
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6653 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9306 %
Double Excitation Contribution (+/-): 0.1984 % / 0.8709 %
||T1||/||T2|| : 9.6184
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.844273 |
| 1 1 | 2 3 | 112 | | -0.487540 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 7 1 3 3 | 117 111 | (-) 6897 | 0.023581 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | -0.032963 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | -0.032963 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.198928
Printed all double excitations greater than 0.020682
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6377 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8754 %
Double Excitation Contribution (+/-): 0.1678 % / 0.9569 %
||T1||/||T2|| : 9.3764
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.481206 |
| 1 1 | 2 3 | 112 | | 0.830090 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.043894 |
| 1 1 1 1 | 7 2 3 3 | 117 112 | (-) 6898 | 0.027781 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | -0.022027 |
| 2 1 2 1 | 2 2 1 3 | 167 112 | (-) 13973 | -0.024304 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | -0.022027 |
| 3 1 3 1 | 2 2 1 3 | 198 112 | (-) 19615 | -0.024304 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.198872
Printed all double excitations greater than 0.021210
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.0049 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1090 %
Double Excitation Contribution (+/-): 0.3038 % / 0.5872 %
||T1||/||T2|| : 10.5467
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 166 | | 0.535725 |
| 2 2 | 2 1 | 167 | | 0.382663 |
| 3 3 | 1 1 | 197 | | 0.535725 |
| 3 3 | 2 1 | 198 | | 0.382663 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | 0.020484 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9313
Printed all single excitations greater than 0.199107
Printed all double excitations greater than 0.018879
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 55432
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 0.3971836180 10.8079160312
2 0.5247532754 14.2792629934
3 0.6169900560 16.7891534679
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.569615827606867
@@ 2 2 -112.442046170165497
@@ 2 3 -112.349809389591755
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8079 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7766 %
Double Excitation Contribution : 5.2234 %
||T1||/||T2|| : 4.2596
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.898881 |
| 2 1 | 2 3 | 64 | | 0.318366 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.058867 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.071507 |
| 2 1 1 1 | 25 32 3 2 | 87 87 | 14191 | 0.054138 |
| 2 1 1 1 | 4 33 1 2 | 4 88 | 14272 | -0.053128 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.050723 |
| 1 1 2 1 | 44 32 1 2 | 137 87 | 14241 | -0.060885 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.194707
Printed all double excitations greater than 0.045710
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2793 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7189 %
Double Excitation Contribution : 4.2811 %
||T1||/||T2|| : 4.7284
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | -0.335582 |
| 2 1 | 2 3 | 64 | | 0.894497 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.049160 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.077626 |
| 2 1 1 1 | 25 32 3 2 | 87 87 | 14191 | -0.049154 |
| 2 1 1 1 | 5 34 2 2 | 36 89 | 14468 | -0.070186 |
| 2 1 1 1 | 5 34 3 2 | 67 89 | 14499 | -0.049829 |
| 1 1 2 1 | 55 33 1 2 | 148 88 | 14416 | -0.042769 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.195672
Printed all double excitations greater than 0.041382
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.7892 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9060 %
Double Excitation Contribution : 6.0940 %
||T1||/||T2|| : 3.9255
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 | | 0.825694 |
| 2 1 | 2 2 | 33 | | 0.425383 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.055625 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.074388 |
| 4 1 3 1 | 4 44 1 1 | 152 44 | 7204 | 0.051053 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9349
Printed all single excitations greater than 0.193810
Printed all double excitations greater than 0.049372
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 110700
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 0.3131042220 8.5199992830
2 0.4996889282 13.5972274115
3 0.5728609155 15.5883384717
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.653695223589040
@@ 2 2 -112.467110517376383
@@ 2 3 -112.393938530060467
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5200 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1818 %
Double Excitation Contribution (+/-): 0.1289 % / 0.6893 %
||T1||/||T2|| : 11.0101
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.801273 |
| 2 1 | 2 3 | 64 | | 0.541969 |
| 2 1 | 3 3 | 65 | | -0.216394 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.019273 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.023784 |
| 2 1 1 1 | 25 32 3 2 | 87 87 | (-) 14191 | -0.018303 |
| 2 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | 0.022647 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9922
Printed all single excitations greater than 0.199180
Printed all double excitations greater than 0.018091
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5972 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7213 %
Double Excitation Contribution (+/-): 0.1932 % / 1.0855 %
||T1||/||T2|| : 8.7866
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | -0.562702 |
| 2 1 | 2 3 | 64 | | 0.797040 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.023676 |
| 2 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | -0.023625 |
| 1 1 2 1 | 44 32 1 2 | 137 87 | (-) 14241 | -0.035682 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.027796 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | -0.031445 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.198717
Printed all double excitations greater than 0.022616
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5883 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4665 %
Double Excitation Contribution (+/-): 0.3331 % / 1.2004 %
||T1||/||T2|| : 8.0130
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 | | 0.788891 |
| 2 1 | 2 2 | 33 | | 0.531963 |
| 2 1 | 3 2 | 34 | | -0.225389 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.026984 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.198461
Printed all double excitations greater than 0.024767
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 55432
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 0.3971836180 10.8079160312
2 0.5247532754 14.2792629934
3 0.6169900560 16.7891534679
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.569615827606881
@@ 3 2 -112.442046170165185
@@ 3 3 -112.349809389591755
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8079 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7766 %
Double Excitation Contribution : 5.2234 %
||T1||/||T2|| : 4.2596
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.898881 |
| 3 1 | 2 3 | 64 | | 0.318366 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.058867 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.071507 |
| 3 1 1 1 | 25 32 3 2 | 87 87 | 14191 | 0.054138 |
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.050723 |
| 3 1 1 1 | 4 33 1 2 | 4 88 | 14272 | -0.060885 |
| 1 1 3 1 | 28 32 1 2 | 137 87 | 14241 | -0.053128 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.194707
Printed all double excitations greater than 0.045710
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2793 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7189 %
Double Excitation Contribution : 4.2811 %
||T1||/||T2|| : 4.7284
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | -0.335582 |
| 3 1 | 2 3 | 64 | | 0.894497 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.049160 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.077626 |
| 3 1 1 1 | 25 32 3 2 | 87 87 | 14191 | -0.049154 |
| 3 1 1 1 | 5 34 2 2 | 36 89 | 14468 | -0.049829 |
| 3 1 1 1 | 5 34 3 2 | 67 89 | 14499 | -0.070186 |
| 1 1 3 1 | 39 33 1 2 | 148 88 | 14416 | -0.042769 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.195672
Printed all double excitations greater than 0.041382
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.7892 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9060 %
Double Excitation Contribution : 6.0940 %
||T1||/||T2|| : 3.9255
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 | | 0.825694 |
| 3 1 | 2 2 | 33 | | 0.425383 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.074388 |
| 3 1 1 1 | 19 45 1 1 | 19 45 | 7235 | 0.051053 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.055625 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9349
Printed all single excitations greater than 0.193810
Printed all double excitations greater than 0.049372
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 110700
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 0.3131042220 8.5199992830
2 0.4996889282 13.5972274115
3 0.5728609155 15.5883384717
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.653695223589054
@@ 3 2 -112.467110517376071
@@ 3 3 -112.393938530060467
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5200 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1818 %
Double Excitation Contribution (+/-): 0.1289 % / 0.6893 %
||T1||/||T2|| : 11.0101
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.801273 |
| 3 1 | 2 3 | 64 | | 0.541969 |
| 3 1 | 3 3 | 65 | | -0.216394 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.019273 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.023784 |
| 3 1 1 1 | 25 32 3 2 | 87 87 | (-) 14191 | -0.018303 |
| 1 1 3 1 | 28 32 1 2 | 137 87 | (-) 14241 | 0.022647 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9922
Printed all single excitations greater than 0.199180
Printed all double excitations greater than 0.018091
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5972 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7213 %
Double Excitation Contribution (+/-): 0.1932 % / 1.0855 %
||T1||/||T2|| : 8.7866
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | -0.562702 |
| 3 1 | 2 3 | 64 | | 0.797040 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.023676 |
| 3 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | -0.035682 |
| 1 1 3 1 | 28 32 1 2 | 137 87 | (-) 14241 | -0.023625 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.027796 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | -0.031445 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.198717
Printed all double excitations greater than 0.022616
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5883 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4665 %
Double Excitation Contribution (+/-): 0.3331 % / 1.2004 %
||T1||/||T2|| : 8.0130
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 | | 0.788891 |
| 3 1 | 2 2 | 33 | | 0.531963 |
| 3 1 | 3 2 | 34 | | -0.225389 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | -0.026984 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.198461
Printed all double excitations greater than 0.024767
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 51976
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 0.5756787793 15.6650164460
2 0.5790911699 15.7578723167
3 0.7298853098 19.8611895931
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.391120666269288
@@ 4 2 -112.387708275705549
@@ 4 3 -112.236914135843435
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6650 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2750 %
Double Excitation Contribution : 3.7250 %
||T1||/||T2|| : 5.0838
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 | 80 | | -0.563776 |
| 2 3 | 2 1 | 81 | | -0.364492 |
| 3 2 | 1 1 | 49 | | 0.563776 |
| 3 2 | 2 1 | 50 | | 0.364492 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.014969 |
| 3 2 1 1 | 3 1 3 3 | 65 63 | 10233 | 0.009029 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.014969 |
| 3 2 1 1 | 1 3 3 3 | 63 65 | 10559 | -0.009029 |
| 4 2 2 1 | 4 1 1 1 | 97 1 | 97 | -0.007893 |
| 4 2 2 1 | 9 1 1 1 | 102 1 | 102 | 0.010881 |
| 4 2 2 1 | 4 1 1 3 | 97 63 | 10265 | -0.018865 |
| 4 2 2 1 | 11 1 1 3 | 104 63 | 10272 | -0.010434 |
| 4 2 2 1 | 4 2 1 3 | 97 64 | 10429 | -0.015509 |
| 4 2 2 1 | 11 2 1 3 | 104 64 | 10436 | -0.010353 |
| 4 2 2 1 | 4 3 1 3 | 97 65 | 10593 | 0.009101 |
| 1 2 3 1 | 40 1 1 1 | 149 1 | 149 | 0.007893 |
| 1 2 3 1 | 41 1 1 1 | 150 1 | 150 | 0.010881 |
| 1 2 3 1 | 40 1 1 3 | 149 63 | 10317 | 0.018865 |
| 1 2 3 1 | 42 1 1 3 | 151 63 | 10319 | -0.010434 |
| 1 2 3 1 | 40 2 1 3 | 149 64 | 10481 | 0.015509 |
| 1 2 3 1 | 42 2 1 3 | 151 64 | 10483 | -0.010353 |
| 1 2 3 1 | 40 3 1 3 | 149 65 | 10645 | -0.009101 |
| 3 1 1 2 | 1 1 1 1 | 1 94 | 15253 | -0.007893 |
| 3 1 1 2 | 1 1 3 1 | 63 94 | 15315 | -0.018865 |
| 3 1 1 2 | 2 1 3 1 | 64 94 | 15316 | -0.015509 |
| 3 1 1 2 | 3 1 3 1 | 65 94 | 15317 | 0.009101 |
| 3 1 1 2 | 1 2 1 1 | 1 95 | 15417 | -0.010881 |
| 3 1 1 2 | 1 3 3 1 | 63 96 | 15643 | 0.010434 |
| 3 1 1 2 | 2 3 3 1 | 64 96 | 15644 | 0.010353 |
| 3 1 1 2 | 1 20 1 1 | 1 113 | 18369 | -0.007893 |
| 3 1 1 2 | 1 20 3 1 | 63 113 | 18431 | -0.018865 |
| 3 1 1 2 | 2 20 3 1 | 64 113 | 18432 | -0.015509 |
| 3 1 1 2 | 3 20 3 1 | 65 113 | 18433 | 0.009101 |
| 3 1 1 2 | 1 25 1 1 | 1 118 | 19189 | 0.010881 |
| 3 1 1 2 | 1 27 3 1 | 63 120 | 19579 | -0.010434 |
| 3 1 1 2 | 2 27 3 1 | 64 120 | 19580 | -0.010353 |
| 4 1 1 1 | 8 46 1 2 | 8 101 | 37904 | 0.013873 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | 37905 | 0.010602 |
| 4 1 1 1 | 10 46 1 2 | 10 101 | 37906 | -0.012547 |
| 4 1 1 1 | 11 46 1 2 | 11 101 | 37907 | 0.012094 |
| 4 1 1 1 | 13 46 1 2 | 13 101 | 37909 | 0.010027 |
| 4 1 1 1 | 14 46 1 2 | 14 101 | 37910 | 0.012253 |
| 4 1 1 1 | 14 48 1 2 | 14 103 | 38130 | 0.012047 |
| 4 1 1 1 | 15 48 1 2 | 15 103 | 38131 | -0.009122 |
| 4 1 1 1 | 1 48 2 2 | 17 103 | 38133 | -0.009808 |
| 4 1 1 1 | 2 48 2 2 | 18 103 | 38134 | 0.008876 |
| 4 1 1 1 | 4 54 3 2 | 36 109 | 38812 | -0.009695 |
| 4 1 1 1 | 9 54 3 2 | 41 109 | 38817 | -0.009671 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | 44941 | -0.013873 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | 44942 | -0.010602 |
| 4 1 1 1 | 7 55 1 3 | 7 165 | 44943 | -0.012547 |
| 4 1 1 1 | 8 55 1 3 | 8 165 | 44944 | -0.012094 |
| 4 1 1 1 | 10 55 1 3 | 10 165 | 44946 | -0.010027 |
| 4 1 1 1 | 11 55 1 3 | 11 165 | 44947 | -0.012253 |
| 3 1 2 1 | 12 13 1 2 | 60 68 | 34326 | -0.012547 |
| 3 1 2 1 | 13 13 1 2 | 61 68 | 34327 | -0.009808 |
| 3 1 2 1 | 14 45 1 2 | 62 100 | 37848 | 0.011428 |
| 3 1 2 1 | 16 45 1 2 | 64 100 | 37850 | -0.010801 |
| 3 1 2 1 | 21 45 1 2 | 69 100 | 37855 | -0.008677 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.031631 |
| 3 1 2 1 | 15 46 1 2 | 63 101 | 37959 | 0.012833 |
| 3 1 2 1 | 16 46 1 2 | 64 101 | 37960 | -0.028168 |
| 3 1 2 1 | 19 46 1 2 | 67 101 | 37963 | 0.012191 |
| 3 1 2 1 | 21 48 1 2 | 69 103 | 38185 | 0.021345 |
| 3 1 2 1 | 22 48 1 2 | 70 103 | 38186 | 0.017392 |
| 3 1 2 1 | 23 48 1 2 | 71 103 | 38187 | -0.019492 |
| 3 1 2 1 | 26 48 1 2 | 74 103 | 38190 | 0.008114 |
| 3 1 2 1 | 11 54 1 3 | 59 164 | 44885 | -0.011428 |
| 3 1 2 1 | 13 54 1 3 | 61 164 | 44887 | 0.010801 |
| 3 1 2 1 | 18 54 1 3 | 66 164 | 44892 | 0.008677 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.031631 |
| 3 1 2 1 | 12 55 1 3 | 60 165 | 44996 | -0.015375 |
| 3 1 2 1 | 13 55 1 3 | 61 165 | 44997 | 0.023229 |
| 3 1 2 1 | 16 55 1 3 | 64 165 | 45000 | -0.008406 |
| 2 1 3 1 | 12 13 1 2 | 91 68 | 34357 | 0.012547 |
| 2 1 3 1 | 13 13 1 2 | 92 68 | 34358 | 0.009808 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.031631 |
| 2 1 3 1 | 15 46 1 2 | 94 101 | 37990 | 0.015375 |
| 2 1 3 1 | 16 46 1 2 | 95 101 | 37991 | -0.023229 |
| 2 1 3 1 | 19 46 1 2 | 98 101 | 37994 | 0.008406 |
| 2 1 3 1 | 21 48 1 2 | 100 103 | 38216 | 0.018804 |
| 2 1 3 1 | 22 48 1 2 | 101 103 | 38217 | 0.017392 |
| 2 1 3 1 | 23 48 1 2 | 102 103 | 38218 | -0.014400 |
| 2 1 3 1 | 29 50 1 2 | 108 105 | 38444 | -0.010582 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.031631 |
| 2 1 3 1 | 12 55 1 3 | 91 165 | 45027 | -0.012833 |
| 2 1 3 1 | 13 55 1 3 | 92 165 | 45028 | 0.028168 |
| 2 1 3 1 | 16 55 1 3 | 95 165 | 45031 | -0.012191 |
| 4 2 1 2 | 11 2 1 1 | 11 167 | 45167 | -0.012047 |
| 4 2 1 2 | 12 2 1 1 | 12 167 | 45168 | 0.009122 |
| 4 2 1 2 | 14 2 1 1 | 14 167 | 45170 | -0.009808 |
| 4 2 1 2 | 15 2 1 1 | 15 167 | 45171 | -0.008876 |
| 4 2 1 2 | 1 8 3 1 | 33 173 | 45849 | 0.009695 |
| 4 2 1 2 | 6 8 3 1 | 38 173 | 45854 | 0.009671 |
| 3 2 2 2 | 18 2 1 1 | 66 167 | 45222 | -0.018804 |
| 3 2 2 2 | 19 2 1 1 | 67 167 | 45223 | -0.017392 |
| 3 2 2 2 | 20 2 1 1 | 68 167 | 45224 | 0.014400 |
| 3 2 2 2 | 26 4 1 1 | 74 169 | 45450 | 0.010582 |
| 2 2 3 2 | 18 2 1 1 | 97 167 | 45253 | -0.021345 |
| 2 2 3 2 | 19 2 1 1 | 98 167 | 45254 | -0.017392 |
| 2 2 3 2 | 20 2 1 1 | 99 167 | 45255 | 0.019492 |
| 2 2 3 2 | 23 2 1 1 | 102 167 | 45258 | -0.008114 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9605
Printed all single excitations greater than 0.196240
Printed all double excitations greater than 0.007720
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7579 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9916 %
Double Excitation Contribution : 6.0084 %
||T1||/||T2|| : 3.9552
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 | 80 | | 0.562795 |
| 2 3 | 2 1 | 81 | | 0.357025 |
| 3 2 | 1 1 | 49 | | 0.562795 |
| 3 2 | 2 1 | 50 | | 0.357025 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.073111 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.064944 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.064944 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9498
Printed all single excitations greater than 0.193899
Printed all double excitations greater than 0.049024
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.8612 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6095 %
Double Excitation Contribution : 7.3905 %
||T1||/||T2|| : 3.5399
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 | 80 | | -0.237779 |
| 2 3 | 2 1 | 81 | | 0.323088 |
| 3 2 | 1 1 | 49 | | -0.237779 |
| 3 2 | 2 1 | 50 | | 0.323088 |
| 4 1 | 1 3 | 33 | | 0.770474 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.076711 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.075372 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.075372 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | -0.097162 |
| 4 1 1 1 | 5 13 1 2 | 5 68 | 34271 | -0.059504 |
| 4 1 1 1 | 6 13 1 2 | 6 68 | 34272 | 0.064168 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.192468
Printed all double excitations greater than 0.054371
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 103842
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 0.5462104764 14.8631431338
2 0.5694563210 15.4956947404
3 0.7231506752 19.6779308656
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.420588969167653
@@ 4 2 -112.397343124646483
@@ 4 3 -112.243648770365255
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.8631 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0413 %
Double Excitation Contribution (+/-): 0.1751 % / 0.7837 %
||T1||/||T2|| : 10.1638
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 | 80 | | 0.553017 |
| 2 3 | 2 1 | 81 | | 0.379307 |
| 3 2 | 1 1 | 49 | | 0.553017 |
| 3 2 | 2 1 | 50 | | 0.379307 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.006001 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.006001 |
| 4 2 2 1 | 9 1 1 1 | 102 1 | (-) 102 | -0.004298 |
| 4 2 2 1 | 4 1 1 3 | 97 63 | (-) 10265 | -0.005379 |
| 4 2 2 1 | 5 1 1 3 | 98 63 | (-) 10266 | -0.004235 |
| 4 2 2 1 | 2 2 1 3 | 95 64 | (-) 10427 | -0.005215 |
| 4 2 2 1 | 4 2 1 3 | 97 64 | (-) 10429 | -0.004819 |
| 1 2 3 1 | 41 1 1 1 | 150 1 | (-) 150 | -0.005329 |
| 1 2 3 1 | 41 2 1 1 | 150 2 | (-) 314 | -0.003937 |
| 1 2 3 1 | 40 1 1 3 | 149 63 | (-) 10317 | -0.008410 |
| 1 2 3 1 | 42 1 1 3 | 151 63 | (-) 10319 | 0.005119 |
| 1 2 3 1 | 40 2 1 3 | 149 64 | (-) 10481 | -0.006895 |
| 1 2 3 1 | 42 2 1 3 | 151 64 | (-) 10483 | 0.005099 |
| 1 2 3 1 | 40 3 1 3 | 149 65 | (-) 10645 | 0.004048 |
| 3 1 1 2 | 1 1 3 1 | 63 94 | (-) 15315 | 0.008410 |
| 3 1 1 2 | 2 1 3 1 | 64 94 | (-) 15316 | 0.006895 |
| 3 1 1 2 | 3 1 3 1 | 65 94 | (-) 15317 | -0.004048 |
| 3 1 1 2 | 1 2 1 1 | 1 95 | (-) 15417 | 0.005329 |
| 3 1 1 2 | 2 2 1 1 | 2 95 | (-) 15418 | 0.003937 |
| 3 1 1 2 | 1 3 3 1 | 63 96 | (-) 15643 | -0.005119 |
| 3 1 1 2 | 2 3 3 1 | 64 96 | (-) 15644 | -0.005099 |
| 3 1 1 2 | 2 18 3 1 | 64 111 | (-) 18104 | 0.005215 |
| 3 1 1 2 | 1 20 3 1 | 63 113 | (-) 18431 | -0.005379 |
| 3 1 1 2 | 2 20 3 1 | 64 113 | (-) 18432 | -0.004819 |
| 3 1 1 2 | 1 21 3 1 | 63 114 | (-) 18595 | 0.004235 |
| 3 1 1 2 | 1 25 1 1 | 1 118 | (-) 19189 | -0.004298 |
| 4 1 1 1 | 8 46 1 2 | 8 101 | (+) 37904 | 0.004684 |
| 4 1 1 1 | 8 46 1 2 | 8 101 | (-) 37904 | -0.006010 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | (+) 37905 | 0.005369 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | (-) 37905 | -0.005095 |
| 4 1 1 1 | 10 46 1 2 | 10 101 | (-) 37906 | 0.006095 |
| 4 1 1 1 | 11 46 1 2 | 11 101 | (+) 37907 | 0.006455 |
| 4 1 1 1 | 11 46 1 2 | 11 101 | (-) 37907 | -0.005971 |
| 4 1 1 1 | 13 46 1 2 | 13 101 | (-) 37909 | -0.004449 |
| 4 1 1 1 | 14 46 1 2 | 14 101 | (+) 37910 | 0.004523 |
| 4 1 1 1 | 14 46 1 2 | 14 101 | (-) 37910 | -0.005827 |
| 4 1 1 1 | 14 48 1 2 | 14 103 | (+) 38130 | 0.004441 |
| 4 1 1 1 | 14 48 1 2 | 14 103 | (-) 38130 | -0.006435 |
| 4 1 1 1 | 15 48 1 2 | 15 103 | (-) 38131 | 0.004969 |
| 4 1 1 1 | 1 48 2 2 | 17 103 | (-) 38133 | 0.004843 |
| 4 1 1 1 | 2 48 2 2 | 18 103 | (+) 38134 | 0.004869 |
| 4 1 1 1 | 2 48 2 2 | 18 103 | (-) 38134 | -0.004707 |
| 4 1 1 1 | 5 50 2 2 | 21 105 | (-) 38357 | 0.004028 |
| 4 1 1 1 | 4 54 3 2 | 36 109 | (-) 38812 | 0.005121 |
| 4 1 1 1 | 9 54 3 2 | 41 109 | (-) 38817 | 0.005007 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | (+) 44941 | 0.004684 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | (-) 44941 | -0.006010 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | (+) 44942 | 0.005369 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | (-) 44942 | -0.005095 |
| 4 1 1 1 | 7 55 1 3 | 7 165 | (-) 44943 | -0.006095 |
| 4 1 1 1 | 8 55 1 3 | 8 165 | (+) 44944 | 0.006455 |
| 4 1 1 1 | 8 55 1 3 | 8 165 | (-) 44944 | -0.005971 |
| 4 1 1 1 | 10 55 1 3 | 10 165 | (-) 44946 | -0.004449 |
| 4 1 1 1 | 11 55 1 3 | 11 165 | (+) 44947 | 0.004523 |
| 4 1 1 1 | 11 55 1 3 | 11 165 | (-) 44947 | -0.005827 |
| 3 1 2 1 | 14 45 1 2 | 62 100 | (+) 37848 | 0.004887 |
| 3 1 2 1 | 14 45 1 2 | 62 100 | (-) 37848 | -0.005531 |
| 3 1 2 1 | 16 45 1 2 | 64 100 | (-) 37850 | 0.005126 |
| 3 1 2 1 | 21 45 1 2 | 69 100 | (-) 37855 | 0.004140 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | -0.015141 |
| 3 1 2 1 | 15 46 1 2 | 63 101 | (-) 37959 | -0.005766 |
| 3 1 2 1 | 16 46 1 2 | 64 101 | (-) 37960 | 0.014193 |
| 3 1 2 1 | 17 46 1 2 | 65 101 | (-) 37961 | 0.004169 |
| 3 1 2 1 | 19 46 1 2 | 67 101 | (-) 37963 | -0.005749 |
| 3 1 2 1 | 21 48 1 2 | 69 103 | (-) 38185 | -0.010104 |
| 3 1 2 1 | 22 48 1 2 | 70 103 | (-) 38186 | -0.006751 |
| 3 1 2 1 | 23 48 1 2 | 71 103 | (-) 38187 | 0.009225 |
| 3 1 2 1 | 11 54 1 3 | 59 164 | (+) 44885 | 0.004887 |
| 3 1 2 1 | 11 54 1 3 | 59 164 | (-) 44885 | -0.005531 |
| 3 1 2 1 | 13 54 1 3 | 61 164 | (-) 44887 | 0.005126 |
| 3 1 2 1 | 18 54 1 3 | 66 164 | (-) 44892 | 0.004140 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | -0.010934 |
| 3 1 2 1 | 12 55 1 3 | 60 165 | (-) 44996 | -0.004704 |
| 3 1 2 1 | 13 55 1 3 | 61 165 | (-) 44997 | 0.009971 |
| 3 1 2 1 | 16 55 1 3 | 64 165 | (-) 45000 | -0.003956 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | -0.010934 |
| 2 1 3 1 | 15 46 1 2 | 94 101 | (-) 37990 | -0.004704 |
| 2 1 3 1 | 16 46 1 2 | 95 101 | (+) 37991 | -0.007287 |
| 2 1 3 1 | 16 46 1 2 | 95 101 | (-) 37991 | 0.009971 |
| 2 1 3 1 | 17 46 1 2 | 96 101 | (+) 37992 | -0.004475 |
| 2 1 3 1 | 19 46 1 2 | 98 101 | (-) 37994 | -0.003956 |
| 2 1 3 1 | 21 48 1 2 | 100 103 | (-) 38216 | -0.007936 |
| 2 1 3 1 | 22 48 1 2 | 101 103 | (-) 38217 | -0.008131 |
| 2 1 3 1 | 23 48 1 2 | 102 103 | (-) 38218 | 0.007358 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | -0.015141 |
| 2 1 3 1 | 12 55 1 3 | 91 165 | (-) 45027 | -0.005766 |
| 2 1 3 1 | 13 55 1 3 | 92 165 | (-) 45028 | 0.014193 |
| 2 1 3 1 | 14 55 1 3 | 93 165 | (-) 45029 | 0.004169 |
| 2 1 3 1 | 16 55 1 3 | 95 165 | (-) 45031 | -0.005749 |
| 4 2 1 2 | 11 2 1 1 | 11 167 | (+) 45167 | 0.004441 |
| 4 2 1 2 | 11 2 1 1 | 11 167 | (-) 45167 | -0.006435 |
| 4 2 1 2 | 12 2 1 1 | 12 167 | (-) 45168 | 0.004969 |
| 4 2 1 2 | 14 2 1 1 | 14 167 | (-) 45170 | -0.004843 |
| 4 2 1 2 | 15 2 1 1 | 15 167 | (+) 45171 | 0.004869 |
| 4 2 1 2 | 15 2 1 1 | 15 167 | (-) 45171 | -0.004707 |
| 4 2 1 2 | 2 4 2 1 | 18 169 | (-) 45394 | 0.004028 |
| 4 2 1 2 | 1 8 3 1 | 33 173 | (-) 45849 | 0.005121 |
| 4 2 1 2 | 6 8 3 1 | 38 173 | (-) 45854 | 0.005007 |
| 3 2 2 2 | 18 2 1 1 | 66 167 | (-) 45222 | -0.007936 |
| 3 2 2 2 | 19 2 1 1 | 67 167 | (-) 45223 | -0.008131 |
| 3 2 2 2 | 20 2 1 1 | 68 167 | (-) 45224 | 0.007358 |
| 3 2 2 2 | 25 4 1 1 | 73 169 | (+) 45449 | 0.007287 |
| 2 2 3 2 | 18 2 1 1 | 97 167 | (-) 45253 | -0.010104 |
| 2 2 3 2 | 19 2 1 1 | 98 167 | (-) 45254 | -0.006751 |
| 2 2 3 2 | 20 2 1 1 | 99 167 | (-) 45255 | 0.009225 |
| 2 2 3 2 | 1 6 1 1 | 80 171 | (+) 45676 | 0.004475 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9508
Printed all single excitations greater than 0.199039
Printed all double excitations greater than 0.003917
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4957 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3034 %
Double Excitation Contribution (+/-): 0.2024 % / 1.4942 %
||T1||/||T2|| : 7.6120
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 | 80 | | -0.568461 |
| 2 3 | 2 1 | 81 | | -0.369169 |
| 3 2 | 1 1 | 49 | | 0.568461 |
| 3 2 | 2 1 | 50 | | 0.369169 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.037280 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.033204 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.033204 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9604
Printed all single excitations greater than 0.198296
Printed all double excitations greater than 0.026051
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.6779 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7690 %
Double Excitation Contribution (+/-): 0.1677 % / 1.0633 %
||T1||/||T2|| : 8.9573
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 33 | | 0.958046 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | 0.027900 |
| 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | -0.035433 |
| 4 1 1 1 | 11 13 1 2 | 11 68 | (-) 34277 | -0.026664 |
| 3 1 2 1 | 13 13 1 2 | 61 68 | (-) 34327 | 0.026759 |
| 2 1 3 1 | 13 13 1 2 | 92 68 | (-) 34358 | 0.026759 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9602
Printed all single excitations greater than 0.198765
Printed all double excitations greater than 0.022190
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 227
Number of t2 amplitudes : 59043
Total number of amplitudes in ccsd : 59270
Iter. 1: Coupled cluster RSTAR energy : -112.9667994456045932
Iter. 1: Coupled cluster CC3 energy : -112.9801273190703341
Iter. 2: Coupled cluster CC3 energy : -112.9798975808712527
Iter. 3: Coupled cluster CC3 energy : -112.9802141467564809
Iter. 4: Coupled cluster CC3 energy : -112.9802696002346920
Iter. 5: Coupled cluster CC3 energy : -112.9802607035182120
Iter. 6: Coupled cluster CC3 energy : -112.9802620156689699
Iter. 7: Coupled cluster CC3 energy : -112.9802620129276249
CC3 energy converged to within 0.10D-07 is -112.980262012928
Final 2-norm of the CC vector function: 6.90754421D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.6080984125
Total RSTAR energy: -112.9667994456
Total CC3 energy: -112.9802620129
+--------------------------------------------+
! 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: 59270
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= 0.643331
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4536884286 12.3454901435
2 0.4942433910 13.4490468056
3 0.6387911923 17.3823925624
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.526573584280413
@@ 1 2 -112.486018621932814
@@ 1 3 -112.341470820671915
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3455 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4538 %
Double Excitation Contribution : 6.5462 %
||T1||/||T2|| : 3.7784
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.952852 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.076647 |
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | 0.084033 |
| 1 1 1 1 | 7 1 3 3 | 117 111 | 6897 | 0.061749 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | -0.092625 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | -0.092625 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.193343
Printed all double excitations greater than 0.051171
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.4490 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9441 %
Double Excitation Contribution : 5.0559 %
||T1||/||T2|| : 4.3334
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 112 | | 0.957261 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.062804 |
| 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | 0.104026 |
| 1 1 1 1 | 7 2 3 3 | 117 112 | 6898 | 0.072147 |
| 2 1 2 1 | 2 2 1 3 | 167 112 | 13973 | -0.059346 |
| 3 1 3 1 | 2 2 1 3 | 198 112 | 19615 | -0.059346 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.194878
Printed all double excitations greater than 0.044971
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.3824 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2223 %
Double Excitation Contribution : 6.7777 %
||T1||/||T2|| : 3.7087
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 | 56 | | 0.194668 |
| 1 1 | 3 3 | 113 | | 0.883673 |
| 2 2 | 1 1 | 166 | | -0.204500 |
| 3 3 | 1 1 | 197 | | -0.204500 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | -0.065125 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | 6440 | 0.088119 |
| 1 1 1 1 | 7 3 3 3 | 117 113 | 6899 | 0.063300 |
| 2 1 2 1 | 2 3 1 3 | 167 113 | 13974 | -0.088220 |
| 3 1 3 1 | 2 3 1 3 | 198 113 | 19616 | -0.088220 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.193103
Printed all double excitations greater than 0.052068
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= 0.638791
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.453696 12.345703
2 0.494248 13.449181
3 0.638802 17.382688
Converged root to diff. -0.000011 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -112.341459964372476
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3457 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4538 %
Double Excitation Contribution : 6.5462 %
||T1||/||T2|| : 3.7784
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.952852 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.076647 |
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | 0.084034 |
| 1 1 1 1 | 7 1 3 3 | 117 111 | 6897 | 0.061749 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | -0.092624 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | -0.092624 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.193343
Printed all double excitations greater than 0.051171
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.4492 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9441 %
Double Excitation Contribution : 5.0559 %
||T1||/||T2|| : 4.3334
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 112 | | 0.957261 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.062805 |
| 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | 0.104026 |
| 1 1 1 1 | 7 2 3 3 | 117 112 | 6898 | 0.072147 |
| 2 1 2 1 | 2 2 1 3 | 167 112 | 13973 | -0.059346 |
| 3 1 3 1 | 2 2 1 3 | 198 112 | 19615 | -0.059346 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.194878
Printed all double excitations greater than 0.044971
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.3827 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2242 %
Double Excitation Contribution : 6.7758 %
||T1||/||T2|| : 3.7092
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 | 56 | | 0.194690 |
| 1 1 | 3 3 | 113 | | 0.883682 |
| 2 2 | 1 1 | 166 | | -0.204492 |
| 3 3 | 1 1 | 197 | | -0.204492 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | -0.065107 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | 6440 | 0.088103 |
| 1 1 1 1 | 7 3 3 3 | 117 113 | 6899 | 0.063296 |
| 2 1 2 1 | 2 3 1 3 | 167 113 | 13974 | -0.088205 |
| 3 1 3 1 | 2 3 1 3 | 198 113 | 19616 | -0.088205 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.193105
Printed all double excitations greater than 0.052061
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= 0.494248
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.454073 12.355957
2 0.494503 13.456122
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= 0.494503
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.454073 12.355946
2 0.494503 13.456115
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -112.485758862478789
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3559 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5283 %
Double Excitation Contribution : 6.4717 %
||T1||/||T2|| : 3.8016
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.953238 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.075782 |
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | 0.083517 |
| 1 1 1 1 | 7 1 3 3 | 117 111 | 6897 | 0.061644 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | -0.091983 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | -0.091983 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.193420
Printed all double excitations greater than 0.050879
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.4561 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9879 %
Double Excitation Contribution : 5.0121 %
||T1||/||T2|| : 4.3534
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 112 | | 0.957436 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.062435 |
| 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | 0.103561 |
| 1 1 1 1 | 7 2 3 3 | 117 112 | 6898 | 0.072070 |
| 2 1 2 1 | 2 2 1 3 | 167 112 | 13973 | -0.058885 |
| 3 1 3 1 | 2 2 1 3 | 198 112 | 19615 | -0.058885 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.194923
Printed all double excitations greater than 0.044775
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.454073
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.454172 12.358643
Converged root to diff. -0.000099 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -112.526090219108525
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3586 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5460 %
Double Excitation Contribution : 6.4540 %
||T1||/||T2|| : 3.8071
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.953326 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.075562 |
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | 0.083379 |
| 1 1 1 1 | 7 1 3 3 | 117 111 | 6897 | 0.061618 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | -0.091826 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | -0.091826 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.193438
Printed all double excitations greater than 0.050809
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 118313
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= 0.514670
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4246780187 11.5560767327
2 0.4613260323 12.5533199113
3 0.5148836880 14.0106978587
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.555583994214075
@@ 1 2 -112.518935980616448
@@ 1 3 -112.465378324885748
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5561 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6742 %
Double Excitation Contribution (+/-): 0.2480 % / 1.0778 %
||T1||/||T2|| : 8.6272
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.851334 |
| 1 1 | 2 3 | 112 | | -0.473045 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 7 1 3 3 | 117 111 | (-) 6897 | 0.024861 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | -0.038017 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | -0.038017 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.198670
Printed all double excitations greater than 0.023028
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5533 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6392 %
Double Excitation Contribution (+/-): 0.2034 % / 1.1574 %
||T1||/||T2|| : 8.5139
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.452058 |
| 1 1 | 2 3 | 112 | | 0.847939 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.049101 |
| 1 1 1 1 | 7 2 3 3 | 117 112 | (-) 6898 | 0.029229 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | -0.024224 |
| 2 1 2 1 | 2 2 1 3 | 167 112 | (-) 13973 | -0.028132 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | -0.024224 |
| 3 1 3 1 | 2 2 1 3 | 198 112 | (-) 19615 | -0.028132 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.198635
Printed all double excitations greater than 0.023331
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.0107 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9365 %
Double Excitation Contribution (+/-): 0.3819 % / 0.6816 %
||T1||/||T2|| : 9.6454
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 166 | | 0.538826 |
| 2 2 | 2 1 | 167 | | 0.380780 |
| 3 3 | 1 1 | 197 | | 0.538826 |
| 3 3 | 2 1 | 198 | | 0.380780 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | 0.024725 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9334
Printed all single excitations greater than 0.198934
Printed all double excitations greater than 0.020625
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= 0.514884
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.424678 11.556072
2 0.461326 12.553318
3 0.514884 14.010702
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -112.465378188293670
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5561 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6742 %
Double Excitation Contribution (+/-): 0.2480 % / 1.0778 %
||T1||/||T2|| : 8.6272
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.851333 |
| 1 1 | 2 3 | 112 | | -0.473045 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 7 1 3 3 | 117 111 | (-) 6897 | 0.024861 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | -0.038017 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | -0.038017 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.198670
Printed all double excitations greater than 0.023028
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5533 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6392 %
Double Excitation Contribution (+/-): 0.2034 % / 1.1574 %
||T1||/||T2|| : 8.5139
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.452058 |
| 1 1 | 2 3 | 112 | | 0.847939 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.049101 |
| 1 1 1 1 | 7 2 3 3 | 117 112 | (-) 6898 | 0.029229 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | -0.024224 |
| 2 1 2 1 | 2 2 1 3 | 167 112 | (-) 13973 | -0.028132 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | -0.024224 |
| 3 1 3 1 | 2 2 1 3 | 198 112 | (-) 19615 | -0.028132 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.198635
Printed all double excitations greater than 0.023331
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.0107 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9365 %
Double Excitation Contribution (+/-): 0.3819 % / 0.6816 %
||T1||/||T2|| : 9.6454
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 166 | | 0.538826 |
| 2 2 | 2 1 | 167 | | 0.380780 |
| 3 3 | 1 1 | 197 | | 0.538826 |
| 3 3 | 2 1 | 198 | | 0.380780 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | 0.024725 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9334
Printed all single excitations greater than 0.198934
Printed all double excitations greater than 0.020625
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= 0.461326
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.424784 11.558964
2 0.461405 12.555464
Converged root to diff. -0.000079 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -112.518857179690272
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5590 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6781 %
Double Excitation Contribution (+/-): 0.2472 % / 1.0747 %
||T1||/||T2|| : 8.6400
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.851153 |
| 1 1 | 2 3 | 112 | | -0.473415 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 7 1 3 3 | 117 111 | (-) 6897 | 0.024832 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | -0.037942 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | -0.037942 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.198674
Printed all double excitations greater than 0.022995
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5555 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6426 %
Double Excitation Contribution (+/-): 0.2028 % / 1.1546 %
||T1||/||T2|| : 8.5247
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.452758 |
| 1 1 | 2 3 | 112 | | 0.847588 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.048995 |
| 1 1 1 1 | 7 2 3 3 | 117 112 | (-) 6898 | 0.029203 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | -0.024207 |
| 2 1 2 1 | 2 2 1 3 | 167 112 | (-) 13973 | -0.028075 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | -0.024207 |
| 3 1 3 1 | 2 2 1 3 | 198 112 | (-) 19615 | -0.028075 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.198638
Printed all double excitations greater than 0.023302
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.424784
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.424864 11.561133
Converged root to diff. -0.000080 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -112.555398180549815
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5611 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6814 %
Double Excitation Contribution (+/-): 0.2466 % / 1.0720 %
||T1||/||T2|| : 8.6509
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.851177 |
| 1 1 | 2 3 | 112 | | -0.473400 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 7 1 3 3 | 117 111 | (-) 6897 | 0.024816 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | -0.037878 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | -0.037878 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.198677
Printed all double excitations greater than 0.022966
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 55432
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= 0.616990
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3937800837 10.7153011506
2 0.5210450539 14.1783571531
3 0.6141498070 16.7118663605
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.586481929272338
@@ 2 2 -112.459216959002731
@@ 2 3 -112.366112205937597
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7153 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6491 %
Double Excitation Contribution : 6.3509 %
||T1||/||T2|| : 3.8400
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.897139 |
| 2 1 | 2 3 | 64 | | 0.308207 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.068867 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.078583 |
| 2 1 1 1 | 25 32 3 2 | 87 87 | 14191 | 0.056135 |
| 2 1 1 1 | 4 33 1 2 | 4 88 | 14272 | -0.062111 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.058572 |
| 1 1 2 1 | 44 32 1 2 | 137 87 | 14241 | -0.070461 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.193545
Printed all double excitations greater than 0.050402
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1784 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7198 %
Double Excitation Contribution : 5.2802 %
||T1||/||T2|| : 4.2354
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | -0.326276 |
| 2 1 | 2 3 | 64 | | 0.893086 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.058895 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.087993 |
| 2 1 1 1 | 25 32 3 2 | 87 87 | 14191 | -0.051249 |
| 2 1 1 1 | 5 34 2 2 | 36 89 | 14468 | -0.080569 |
| 2 1 1 1 | 5 34 3 2 | 67 89 | 14499 | -0.057607 |
| 1 1 2 1 | 55 33 1 2 | 148 88 | 14416 | -0.046446 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.194648
Printed all double excitations greater than 0.045957
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.7119 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5476 %
Double Excitation Contribution : 8.4524 %
||T1||/||T2|| : 3.2910
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 | | 0.812565 |
| 2 1 | 2 2 | 33 | | 0.424684 |
| 2 1 | 3 2 | 34 | | -0.193509 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.071516 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.092682 |
| 4 1 3 1 | 4 44 1 1 | 152 44 | 7204 | 0.064510 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9465
Printed all single excitations greater than 0.191361
Printed all double excitations greater than 0.058146
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= 0.614150
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.393786 10.715450
2 0.521050 14.178499
3 0.614148 16.711825
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 -112.366113739237079
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7154 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6492 %
Double Excitation Contribution : 6.3508 %
||T1||/||T2|| : 3.8400
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.897137 |
| 2 1 | 2 3 | 64 | | 0.308211 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.068867 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.078583 |
| 2 1 1 1 | 25 32 3 2 | 87 87 | 14191 | 0.056134 |
| 2 1 1 1 | 4 33 1 2 | 4 88 | 14272 | -0.062110 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.058571 |
| 1 1 2 1 | 44 32 1 2 | 137 87 | 14241 | -0.070461 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.193545
Printed all double excitations greater than 0.050402
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1785 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7198 %
Double Excitation Contribution : 5.2802 %
||T1||/||T2|| : 4.2354
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | -0.326274 |
| 2 1 | 2 3 | 64 | | 0.893085 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.058895 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.087993 |
| 2 1 1 1 | 25 32 3 2 | 87 87 | 14191 | -0.051249 |
| 2 1 1 1 | 5 34 2 2 | 36 89 | 14468 | -0.080568 |
| 2 1 1 1 | 5 34 3 2 | 67 89 | 14499 | -0.057607 |
| 1 1 2 1 | 55 33 1 2 | 148 88 | 14416 | -0.046446 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.194648
Printed all double excitations greater than 0.045957
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.7118 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5475 %
Double Excitation Contribution : 8.4525 %
||T1||/||T2|| : 3.2910
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 | | 0.812564 |
| 2 1 | 2 2 | 33 | | 0.424682 |
| 2 1 | 3 2 | 34 | | -0.193508 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.071515 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.092681 |
| 4 1 3 1 | 4 44 1 1 | 152 44 | 7204 | 0.064510 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9465
Printed all single excitations greater than 0.191361
Printed all double excitations greater than 0.058146
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= 0.521050
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.393987 10.720944
2 0.521252 14.183978
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= 0.521252
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.393987 10.720934
2 0.521251 14.183969
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -112.459010730754287
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7209 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6833 %
Double Excitation Contribution : 6.3167 %
||T1||/||T2|| : 3.8511
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.897226 |
| 2 1 | 2 3 | 64 | | 0.308422 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.068441 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.078319 |
| 2 1 1 1 | 25 32 3 2 | 87 87 | 14191 | 0.056086 |
| 2 1 1 1 | 4 33 1 2 | 4 88 | 14272 | -0.061839 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.058389 |
| 1 1 2 1 | 44 32 1 2 | 137 87 | 14241 | -0.070192 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.193580
Printed all double excitations greater than 0.050266
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1840 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7553 %
Double Excitation Contribution : 5.2447 %
||T1||/||T2|| : 4.2505
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | -0.326423 |
| 2 1 | 2 3 | 64 | | 0.893191 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.058424 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.087553 |
| 2 1 1 1 | 25 32 3 2 | 87 87 | 14191 | -0.051179 |
| 2 1 1 1 | 5 34 2 2 | 36 89 | 14468 | -0.080287 |
| 2 1 1 1 | 5 34 3 2 | 67 89 | 14499 | -0.057388 |
| 1 1 2 1 | 55 33 1 2 | 148 88 | 14416 | -0.046335 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.194685
Printed all double excitations greater than 0.045803
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.393987
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.394244 10.727913
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.394244
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.394243 10.727902
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -112.586018867199968
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7279 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7258 %
Double Excitation Contribution : 6.2742 %
||T1||/||T2|| : 3.8650
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.897370 |
| 2 1 | 2 3 | 64 | | 0.308592 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.067952 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.078005 |
| 2 1 1 1 | 25 32 3 2 | 87 87 | 14191 | 0.056030 |
| 2 1 1 1 | 4 33 1 2 | 4 88 | 14272 | -0.061515 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.058136 |
| 1 1 2 1 | 44 32 1 2 | 137 87 | 14241 | -0.069856 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.193624
Printed all double excitations greater than 0.050097
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 110700
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= 0.572861
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3113758320 8.4729673969
2 0.4961489359 13.5008993195
3 0.5716495254 15.5553748680
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.668886180975875
@@ 2 2 -112.484113077051461
@@ 2 3 -112.408612487567069
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4730 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0174 %
Double Excitation Contribution (+/-): 0.1526 % / 0.8300 %
||T1||/||T2|| : 10.0387
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.803879 |
| 2 1 | 2 3 | 64 | | 0.537659 |
| 2 1 | 3 3 | 65 | | -0.214510 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.022390 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.026036 |
| 2 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | 0.026410 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.199015
Printed all double excitations greater than 0.019825
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5009 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4324 %
Double Excitation Contribution (+/-): 0.2391 % / 1.3285 %
||T1||/||T2|| : 7.9241
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | -0.557434 |
| 2 1 | 2 3 | 64 | | 0.799241 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.025743 |
| 2 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | -0.027032 |
| 2 1 1 1 | 5 34 3 2 | 67 89 | (-) 14499 | 0.025691 |
| 1 1 2 1 | 44 32 1 2 | 137 87 | (-) 14241 | -0.041385 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.032038 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | -0.034327 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.198426
Printed all double excitations greater than 0.025041
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5554 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9172 %
Double Excitation Contribution (+/-): 0.4624 % / 1.6204 %
||T1||/||T2|| : 6.8565
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 | | 0.786869 |
| 2 1 | 2 2 | 33 | | 0.528825 |
| 2 1 | 3 2 | 34 | | -0.228633 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.034466 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.197906
Printed all double excitations greater than 0.028864
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= 0.571650
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.311377 8.473005
2 0.496150 13.500919
3 0.571645 15.555262
Converged root to diff. 0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -112.408616640353955
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4730 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0174 %
Double Excitation Contribution (+/-): 0.1526 % / 0.8300 %
||T1||/||T2|| : 10.0387
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.803879 |
| 2 1 | 2 3 | 64 | | 0.537659 |
| 2 1 | 3 3 | 65 | | -0.214510 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.022390 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.026035 |
| 2 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | 0.026410 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.199015
Printed all double excitations greater than 0.019825
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5009 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4324 %
Double Excitation Contribution (+/-): 0.2391 % / 1.3285 %
||T1||/||T2|| : 7.9241
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | -0.557432 |
| 2 1 | 2 3 | 64 | | 0.799242 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.025743 |
| 2 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | -0.027032 |
| 2 1 1 1 | 5 34 3 2 | 67 89 | (-) 14499 | 0.025691 |
| 1 1 2 1 | 44 32 1 2 | 137 87 | (-) 14241 | -0.041385 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.032038 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | -0.034327 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.198426
Printed all double excitations greater than 0.025041
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5553 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9172 %
Double Excitation Contribution (+/-): 0.4624 % / 1.6204 %
||T1||/||T2|| : 6.8565
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 | | 0.786869 |
| 2 1 | 2 2 | 33 | | 0.528825 |
| 2 1 | 3 2 | 34 | | -0.228633 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.034466 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.197906
Printed all double excitations greater than 0.028864
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= 0.496150
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.311511 8.476636
2 0.496300 13.505013
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= 0.496300
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.311510 8.476631
2 0.496300 13.505011
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -112.483961976601449
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4766 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0201 %
Double Excitation Contribution (+/-): 0.1522 % / 0.8277 %
||T1||/||T2|| : 10.0526
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.803844 |
| 2 1 | 2 3 | 64 | | 0.537732 |
| 2 1 | 3 3 | 65 | | -0.214510 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.022312 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.025976 |
| 2 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | 0.026349 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.199018
Printed all double excitations greater than 0.019798
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5050 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4401 %
Double Excitation Contribution (+/-): 0.2379 % / 1.3220 %
||T1||/||T2|| : 7.9439
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | -0.557459 |
| 2 1 | 2 3 | 64 | | 0.799265 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.025648 |
| 2 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | -0.026935 |
| 2 1 1 1 | 5 34 3 2 | 67 89 | (-) 14499 | 0.025616 |
| 1 1 2 1 | 44 32 1 2 | 137 87 | (-) 14241 | -0.041247 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.031916 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | -0.034245 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.198434
Printed all double excitations greater than 0.024980
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.311510
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.311816 8.484937
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.311816
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.311815 8.484929
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -112.668446595762290
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4849 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0280 %
Double Excitation Contribution (+/-): 0.1513 % / 0.8206 %
||T1||/||T2|| : 10.0938
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.803837 |
| 2 1 | 2 3 | 64 | | 0.537793 |
| 2 1 | 3 3 | 65 | | -0.214539 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.022090 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.025823 |
| 2 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | 0.026165 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.199026
Printed all double excitations greater than 0.019718
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 55432
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= 0.616990
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3937800837 10.7153011506
2 0.5210450539 14.1783571530
3 0.6141498070 16.7118663605
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.586481929272352
@@ 3 2 -112.459216959002987
@@ 3 3 -112.366112205937611
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7153 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6491 %
Double Excitation Contribution : 6.3509 %
||T1||/||T2|| : 3.8400
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.897139 |
| 3 1 | 2 3 | 64 | | 0.308207 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.068867 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.078583 |
| 3 1 1 1 | 25 32 3 2 | 87 87 | 14191 | 0.056135 |
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.058572 |
| 3 1 1 1 | 4 33 1 2 | 4 88 | 14272 | -0.070461 |
| 1 1 3 1 | 28 32 1 2 | 137 87 | 14241 | -0.062111 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.193545
Printed all double excitations greater than 0.050402
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1784 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7198 %
Double Excitation Contribution : 5.2802 %
||T1||/||T2|| : 4.2354
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | -0.326276 |
| 3 1 | 2 3 | 64 | | 0.893086 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.058895 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.087993 |
| 3 1 1 1 | 25 32 3 2 | 87 87 | 14191 | -0.051249 |
| 3 1 1 1 | 5 34 2 2 | 36 89 | 14468 | -0.057607 |
| 3 1 1 1 | 5 34 3 2 | 67 89 | 14499 | -0.080569 |
| 1 1 3 1 | 39 33 1 2 | 148 88 | 14416 | -0.046446 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.194648
Printed all double excitations greater than 0.045957
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.7119 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5476 %
Double Excitation Contribution : 8.4524 %
||T1||/||T2|| : 3.2910
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 | | 0.812565 |
| 3 1 | 2 2 | 33 | | 0.424684 |
| 3 1 | 3 2 | 34 | | -0.193509 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.092682 |
| 3 1 1 1 | 19 45 1 1 | 19 45 | 7235 | 0.064510 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.071516 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9465
Printed all single excitations greater than 0.191361
Printed all double excitations greater than 0.058146
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= 0.614150
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.393786 10.715450
2 0.521050 14.178499
3 0.614148 16.711825
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 -112.366113739237107
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7154 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6492 %
Double Excitation Contribution : 6.3508 %
||T1||/||T2|| : 3.8400
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.897137 |
| 3 1 | 2 3 | 64 | | 0.308211 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.068867 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.078583 |
| 3 1 1 1 | 25 32 3 2 | 87 87 | 14191 | 0.056134 |
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.058571 |
| 3 1 1 1 | 4 33 1 2 | 4 88 | 14272 | -0.070461 |
| 1 1 3 1 | 28 32 1 2 | 137 87 | 14241 | -0.062110 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.193545
Printed all double excitations greater than 0.050402
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1785 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7198 %
Double Excitation Contribution : 5.2802 %
||T1||/||T2|| : 4.2354
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | -0.326274 |
| 3 1 | 2 3 | 64 | | 0.893085 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.058895 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.087993 |
| 3 1 1 1 | 25 32 3 2 | 87 87 | 14191 | -0.051249 |
| 3 1 1 1 | 5 34 2 2 | 36 89 | 14468 | -0.057607 |
| 3 1 1 1 | 5 34 3 2 | 67 89 | 14499 | -0.080568 |
| 1 1 3 1 | 39 33 1 2 | 148 88 | 14416 | -0.046446 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.194648
Printed all double excitations greater than 0.045957
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.7118 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5475 %
Double Excitation Contribution : 8.4525 %
||T1||/||T2|| : 3.2910
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 | | 0.812564 |
| 3 1 | 2 2 | 33 | | 0.424682 |
| 3 1 | 3 2 | 34 | | -0.193508 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.092681 |
| 3 1 1 1 | 19 45 1 1 | 19 45 | 7235 | 0.064510 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.071515 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9465
Printed all single excitations greater than 0.191361
Printed all double excitations greater than 0.058146
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= 0.521050
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.393987 10.720944
2 0.521252 14.183978
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= 0.521252
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.393987 10.720934
2 0.521251 14.183969
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -112.459010730754557
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7209 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6833 %
Double Excitation Contribution : 6.3167 %
||T1||/||T2|| : 3.8511
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.897226 |
| 3 1 | 2 3 | 64 | | 0.308422 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.068441 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.078319 |
| 3 1 1 1 | 25 32 3 2 | 87 87 | 14191 | 0.056086 |
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.058389 |
| 3 1 1 1 | 4 33 1 2 | 4 88 | 14272 | -0.070192 |
| 1 1 3 1 | 28 32 1 2 | 137 87 | 14241 | -0.061839 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.193580
Printed all double excitations greater than 0.050266
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1840 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7553 %
Double Excitation Contribution : 5.2447 %
||T1||/||T2|| : 4.2505
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | -0.326423 |
| 3 1 | 2 3 | 64 | | 0.893191 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.058424 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.087553 |
| 3 1 1 1 | 25 32 3 2 | 87 87 | 14191 | -0.051179 |
| 3 1 1 1 | 5 34 2 2 | 36 89 | 14468 | -0.057388 |
| 3 1 1 1 | 5 34 3 2 | 67 89 | 14499 | -0.080287 |
| 1 1 3 1 | 39 33 1 2 | 148 88 | 14416 | -0.046335 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.194685
Printed all double excitations greater than 0.045803
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.393987
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.394244 10.727913
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.394244
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.394243 10.727902
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -112.586018867199968
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7279 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7258 %
Double Excitation Contribution : 6.2742 %
||T1||/||T2|| : 3.8650
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.897370 |
| 3 1 | 2 3 | 64 | | 0.308592 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.067952 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.078005 |
| 3 1 1 1 | 25 32 3 2 | 87 87 | 14191 | 0.056030 |
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.058136 |
| 3 1 1 1 | 4 33 1 2 | 4 88 | 14272 | -0.069856 |
| 1 1 3 1 | 28 32 1 2 | 137 87 | 14241 | -0.061515 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.193624
Printed all double excitations greater than 0.050097
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 110700
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= 0.572861
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3113758320 8.4729673969
2 0.4961489359 13.5008993195
3 0.5716495254 15.5553748680
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.668886180975889
@@ 3 2 -112.484113077051688
@@ 3 3 -112.408612487567098
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4730 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0174 %
Double Excitation Contribution (+/-): 0.1526 % / 0.8300 %
||T1||/||T2|| : 10.0387
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.803879 |
| 3 1 | 2 3 | 64 | | 0.537659 |
| 3 1 | 3 3 | 65 | | -0.214510 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.022390 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.026036 |
| 1 1 3 1 | 28 32 1 2 | 137 87 | (-) 14241 | 0.026410 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.199015
Printed all double excitations greater than 0.019825
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5009 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4324 %
Double Excitation Contribution (+/-): 0.2391 % / 1.3285 %
||T1||/||T2|| : 7.9241
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | -0.557434 |
| 3 1 | 2 3 | 64 | | 0.799241 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.025743 |
| 3 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | -0.041385 |
| 3 1 1 1 | 5 34 2 2 | 36 89 | (-) 14468 | 0.025691 |
| 1 1 3 1 | 28 32 1 2 | 137 87 | (-) 14241 | -0.027032 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.032038 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | -0.034327 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.198426
Printed all double excitations greater than 0.025041
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5554 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9172 %
Double Excitation Contribution (+/-): 0.4624 % / 1.6204 %
||T1||/||T2|| : 6.8565
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 | | 0.786869 |
| 3 1 | 2 2 | 33 | | 0.528825 |
| 3 1 | 3 2 | 34 | | -0.228633 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | -0.034466 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.197906
Printed all double excitations greater than 0.028864
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= 0.571650
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.311377 8.473005
2 0.496150 13.500919
3 0.571645 15.555262
Converged root to diff. 0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -112.408616640353969
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4730 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0174 %
Double Excitation Contribution (+/-): 0.1526 % / 0.8300 %
||T1||/||T2|| : 10.0387
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.803879 |
| 3 1 | 2 3 | 64 | | 0.537659 |
| 3 1 | 3 3 | 65 | | -0.214510 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.022390 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.026035 |
| 1 1 3 1 | 28 32 1 2 | 137 87 | (-) 14241 | 0.026410 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.199015
Printed all double excitations greater than 0.019825
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5009 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4324 %
Double Excitation Contribution (+/-): 0.2391 % / 1.3285 %
||T1||/||T2|| : 7.9241
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | -0.557432 |
| 3 1 | 2 3 | 64 | | 0.799242 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.025743 |
| 3 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | -0.041385 |
| 3 1 1 1 | 5 34 2 2 | 36 89 | (-) 14468 | 0.025691 |
| 1 1 3 1 | 28 32 1 2 | 137 87 | (-) 14241 | -0.027032 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.032038 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | -0.034327 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.198426
Printed all double excitations greater than 0.025041
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5553 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9172 %
Double Excitation Contribution (+/-): 0.4624 % / 1.6204 %
||T1||/||T2|| : 6.8565
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 | | 0.786869 |
| 3 1 | 2 2 | 33 | | 0.528825 |
| 3 1 | 3 2 | 34 | | -0.228633 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | -0.034466 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.197906
Printed all double excitations greater than 0.028864
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= 0.496150
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.311511 8.476636
2 0.496300 13.505013
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= 0.496300
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.311510 8.476631
2 0.496300 13.505011
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -112.483961976601691
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4766 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0201 %
Double Excitation Contribution (+/-): 0.1522 % / 0.8277 %
||T1||/||T2|| : 10.0526
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.803844 |
| 3 1 | 2 3 | 64 | | 0.537732 |
| 3 1 | 3 3 | 65 | | -0.214510 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.022312 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.025976 |
| 1 1 3 1 | 28 32 1 2 | 137 87 | (-) 14241 | 0.026349 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.199018
Printed all double excitations greater than 0.019798
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5050 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4401 %
Double Excitation Contribution (+/-): 0.2379 % / 1.3220 %
||T1||/||T2|| : 7.9439
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | -0.557459 |
| 3 1 | 2 3 | 64 | | 0.799265 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.025648 |
| 3 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | -0.041247 |
| 3 1 1 1 | 5 34 2 2 | 36 89 | (-) 14468 | 0.025616 |
| 1 1 3 1 | 28 32 1 2 | 137 87 | (-) 14241 | -0.026935 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.031916 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | -0.034245 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.198434
Printed all double excitations greater than 0.024980
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.311510
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.311816 8.484937
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.311816
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.311815 8.484929
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -112.668446595762305
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4849 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0280 %
Double Excitation Contribution (+/-): 0.1513 % / 0.8206 %
||T1||/||T2|| : 10.0938
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.803837 |
| 3 1 | 2 3 | 64 | | 0.537793 |
| 3 1 | 3 3 | 65 | | -0.214539 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.022090 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.025823 |
| 1 1 3 1 | 28 32 1 2 | 137 87 | (-) 14241 | 0.026165 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.199026
Printed all double excitations greater than 0.019718
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 51976
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= 0.729885
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5734816982 15.6052308274
2 0.5753948458 15.6572902219
3 0.7223239244 19.6554338318
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.406780314715689
@@ 4 2 -112.404867167111775
@@ 4 3 -112.257938088495607
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6052 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4583 %
Double Excitation Contribution : 4.5417 %
||T1||/||T2|| : 4.5845
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 | 80 | | -0.563273 |
| 2 3 | 2 1 | 81 | | -0.359936 |
| 3 2 | 1 1 | 49 | | 0.563273 |
| 3 2 | 2 1 | 50 | | 0.359936 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 1 | 33 1 | 33 | -0.008601 |
| 3 2 1 1 | 1 2 1 2 | 1 33 | 5249 | 0.008601 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.016200 |
| 3 2 1 1 | 3 1 3 3 | 65 63 | 10233 | 0.010673 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.016200 |
| 3 2 1 1 | 1 3 3 3 | 63 65 | 10559 | -0.010673 |
| 4 2 2 1 | 4 1 1 1 | 97 1 | 97 | -0.008684 |
| 4 2 2 1 | 9 1 1 1 | 102 1 | 102 | 0.011569 |
| 4 2 2 1 | 4 1 1 3 | 97 63 | 10265 | -0.021443 |
| 4 2 2 1 | 11 1 1 3 | 104 63 | 10272 | -0.011080 |
| 4 2 2 1 | 4 2 1 3 | 97 64 | 10429 | -0.017353 |
| 4 2 2 1 | 11 2 1 3 | 104 64 | 10436 | -0.010912 |
| 4 2 2 1 | 4 3 1 3 | 97 65 | 10593 | 0.009969 |
| 1 2 3 1 | 40 1 1 1 | 149 1 | 149 | 0.008684 |
| 1 2 3 1 | 41 1 1 1 | 150 1 | 150 | 0.011569 |
| 1 2 3 1 | 40 1 1 3 | 149 63 | 10317 | 0.021443 |
| 1 2 3 1 | 42 1 1 3 | 151 63 | 10319 | -0.011080 |
| 1 2 3 1 | 40 2 1 3 | 149 64 | 10481 | 0.017353 |
| 1 2 3 1 | 42 2 1 3 | 151 64 | 10483 | -0.010912 |
| 1 2 3 1 | 40 3 1 3 | 149 65 | 10645 | -0.009969 |
| 3 1 1 2 | 1 1 1 1 | 1 94 | 15253 | -0.008684 |
| 3 1 1 2 | 1 1 3 1 | 63 94 | 15315 | -0.021443 |
| 3 1 1 2 | 2 1 3 1 | 64 94 | 15316 | -0.017353 |
| 3 1 1 2 | 3 1 3 1 | 65 94 | 15317 | 0.009969 |
| 3 1 1 2 | 1 2 1 1 | 1 95 | 15417 | -0.011569 |
| 3 1 1 2 | 1 3 3 1 | 63 96 | 15643 | 0.011080 |
| 3 1 1 2 | 2 3 3 1 | 64 96 | 15644 | 0.010912 |
| 3 1 1 2 | 1 20 1 1 | 1 113 | 18369 | -0.008684 |
| 3 1 1 2 | 1 20 3 1 | 63 113 | 18431 | -0.021443 |
| 3 1 1 2 | 2 20 3 1 | 64 113 | 18432 | -0.017353 |
| 3 1 1 2 | 3 20 3 1 | 65 113 | 18433 | 0.009969 |
| 3 1 1 2 | 1 25 1 1 | 1 118 | 19189 | 0.011569 |
| 3 1 1 2 | 1 27 3 1 | 63 120 | 19579 | -0.011080 |
| 3 1 1 2 | 2 27 3 1 | 64 120 | 19580 | -0.010912 |
| 4 1 1 1 | 8 46 1 2 | 8 101 | 37904 | 0.018061 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | 37905 | 0.012907 |
| 4 1 1 1 | 10 46 1 2 | 10 101 | 37906 | -0.014297 |
| 4 1 1 1 | 11 46 1 2 | 11 101 | 37907 | 0.013757 |
| 4 1 1 1 | 13 46 1 2 | 13 101 | 37909 | 0.011854 |
| 4 1 1 1 | 14 46 1 2 | 14 101 | 37910 | 0.013496 |
| 4 1 1 1 | 14 48 1 2 | 14 103 | 38130 | 0.013871 |
| 4 1 1 1 | 15 48 1 2 | 15 103 | 38131 | -0.009446 |
| 4 1 1 1 | 1 48 2 2 | 17 103 | 38133 | -0.011069 |
| 4 1 1 1 | 2 48 2 2 | 18 103 | 38134 | 0.009923 |
| 4 1 1 1 | 5 50 2 2 | 21 105 | 38357 | -0.008587 |
| 4 1 1 1 | 4 54 3 2 | 36 109 | 38812 | -0.010351 |
| 4 1 1 1 | 9 54 3 2 | 41 109 | 38817 | -0.010160 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | 44941 | -0.018061 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | 44942 | -0.012907 |
| 4 1 1 1 | 7 55 1 3 | 7 165 | 44943 | -0.014297 |
| 4 1 1 1 | 8 55 1 3 | 8 165 | 44944 | -0.013757 |
| 4 1 1 1 | 10 55 1 3 | 10 165 | 44946 | -0.011854 |
| 4 1 1 1 | 11 55 1 3 | 11 165 | 44947 | -0.013496 |
| 3 1 2 1 | 12 13 1 2 | 60 68 | 34326 | -0.014297 |
| 3 1 2 1 | 13 13 1 2 | 61 68 | 34327 | -0.011069 |
| 3 1 2 1 | 14 45 1 2 | 62 100 | 37848 | 0.013790 |
| 3 1 2 1 | 16 45 1 2 | 64 100 | 37850 | -0.013172 |
| 3 1 2 1 | 21 45 1 2 | 69 100 | 37855 | -0.009662 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.038060 |
| 3 1 2 1 | 15 46 1 2 | 63 101 | 37959 | 0.014553 |
| 3 1 2 1 | 16 46 1 2 | 64 101 | 37960 | -0.031620 |
| 3 1 2 1 | 19 46 1 2 | 67 101 | 37963 | 0.012976 |
| 3 1 2 1 | 21 48 1 2 | 69 103 | 38185 | 0.024778 |
| 3 1 2 1 | 22 48 1 2 | 70 103 | 38186 | 0.019747 |
| 3 1 2 1 | 23 48 1 2 | 71 103 | 38187 | -0.021324 |
| 3 1 2 1 | 26 48 1 2 | 74 103 | 38190 | 0.008634 |
| 3 1 2 1 | 11 54 1 3 | 59 164 | 44885 | -0.013790 |
| 3 1 2 1 | 13 54 1 3 | 61 164 | 44887 | 0.013172 |
| 3 1 2 1 | 18 54 1 3 | 66 164 | 44892 | 0.009662 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.038060 |
| 3 1 2 1 | 12 55 1 3 | 60 165 | 44996 | -0.017217 |
| 3 1 2 1 | 13 55 1 3 | 61 165 | 44997 | 0.026609 |
| 3 1 2 1 | 16 55 1 3 | 64 165 | 45000 | -0.009022 |
| 2 1 3 1 | 12 13 1 2 | 91 68 | 34357 | 0.014297 |
| 2 1 3 1 | 13 13 1 2 | 92 68 | 34358 | 0.011069 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.038060 |
| 2 1 3 1 | 15 46 1 2 | 94 101 | 37990 | 0.017217 |
| 2 1 3 1 | 16 46 1 2 | 95 101 | 37991 | -0.026609 |
| 2 1 3 1 | 19 46 1 2 | 98 101 | 37994 | 0.009022 |
| 2 1 3 1 | 21 48 1 2 | 100 103 | 38216 | 0.022114 |
| 2 1 3 1 | 22 48 1 2 | 101 103 | 38217 | 0.019747 |
| 2 1 3 1 | 23 48 1 2 | 102 103 | 38218 | -0.016002 |
| 2 1 3 1 | 29 50 1 2 | 108 105 | 38444 | -0.011842 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.038060 |
| 2 1 3 1 | 12 55 1 3 | 91 165 | 45027 | -0.014553 |
| 2 1 3 1 | 13 55 1 3 | 92 165 | 45028 | 0.031620 |
| 2 1 3 1 | 16 55 1 3 | 95 165 | 45031 | -0.012976 |
| 4 2 1 2 | 11 2 1 1 | 11 167 | 45167 | -0.013871 |
| 4 2 1 2 | 12 2 1 1 | 12 167 | 45168 | 0.009446 |
| 4 2 1 2 | 14 2 1 1 | 14 167 | 45170 | -0.011069 |
| 4 2 1 2 | 15 2 1 1 | 15 167 | 45171 | -0.009923 |
| 4 2 1 2 | 2 4 2 1 | 18 169 | 45394 | 0.008587 |
| 4 2 1 2 | 1 8 3 1 | 33 173 | 45849 | 0.010351 |
| 4 2 1 2 | 6 8 3 1 | 38 173 | 45854 | 0.010160 |
| 3 2 2 2 | 18 2 1 1 | 66 167 | 45222 | -0.022114 |
| 3 2 2 2 | 19 2 1 1 | 67 167 | 45223 | -0.019747 |
| 3 2 2 2 | 20 2 1 1 | 68 167 | 45224 | 0.016002 |
| 3 2 2 2 | 26 4 1 1 | 74 169 | 45450 | 0.011842 |
| 2 2 3 2 | 18 2 1 1 | 97 167 | 45253 | -0.024778 |
| 2 2 3 2 | 19 2 1 1 | 98 167 | 45254 | -0.019747 |
| 2 2 3 2 | 20 2 1 1 | 99 167 | 45255 | 0.021324 |
| 2 2 3 2 | 23 2 1 1 | 102 167 | 45258 | -0.008634 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9601
Printed all single excitations greater than 0.195406
Printed all double excitations greater than 0.008525
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6573 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0304 %
Double Excitation Contribution : 7.9696 %
||T1||/||T2|| : 3.3982
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 | 80 | | 0.558478 |
| 2 3 | 2 1 | 81 | | 0.350001 |
| 3 2 | 1 1 | 49 | | 0.558478 |
| 3 2 | 2 1 | 50 | | 0.350001 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.098229 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.081938 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.081938 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | -0.057833 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9462
Printed all single excitations greater than 0.191865
Printed all double excitations greater than 0.056461
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.6554 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.5368 %
Double Excitation Contribution : 13.4632 %
||T1||/||T2|| : 2.5353
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 | 80 | | -0.208659 |
| 2 3 | 2 1 | 81 | | 0.220515 |
| 3 2 | 1 1 | 49 | | -0.208659 |
| 3 2 | 2 1 | 50 | | 0.220515 |
| 4 1 | 1 3 | 33 | | 0.820155 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.159336 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.131367 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.131367 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | -0.124183 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.186050
Printed all double excitations greater than 0.073384
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= 0.722324
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.573487 15.605381
2 0.575411 15.657737
3 0.722352 19.656186
Converged root to diff. -0.000028 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -112.257910454536983
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6054 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4583 %
Double Excitation Contribution : 4.5417 %
||T1||/||T2|| : 4.5845
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 | 80 | | -0.563273 |
| 2 3 | 2 1 | 81 | | -0.359936 |
| 3 2 | 1 1 | 49 | | 0.563273 |
| 3 2 | 2 1 | 50 | | 0.359936 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 1 | 33 1 | 33 | -0.008601 |
| 3 2 1 1 | 1 2 1 2 | 1 33 | 5249 | 0.008601 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.016200 |
| 3 2 1 1 | 3 1 3 3 | 65 63 | 10233 | 0.010673 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.016200 |
| 3 2 1 1 | 1 3 3 3 | 63 65 | 10559 | -0.010673 |
| 4 2 2 1 | 4 1 1 1 | 97 1 | 97 | -0.008684 |
| 4 2 2 1 | 9 1 1 1 | 102 1 | 102 | 0.011569 |
| 4 2 2 1 | 4 1 1 3 | 97 63 | 10265 | -0.021443 |
| 4 2 2 1 | 11 1 1 3 | 104 63 | 10272 | -0.011080 |
| 4 2 2 1 | 4 2 1 3 | 97 64 | 10429 | -0.017353 |
| 4 2 2 1 | 11 2 1 3 | 104 64 | 10436 | -0.010912 |
| 4 2 2 1 | 4 3 1 3 | 97 65 | 10593 | 0.009969 |
| 1 2 3 1 | 40 1 1 1 | 149 1 | 149 | 0.008684 |
| 1 2 3 1 | 41 1 1 1 | 150 1 | 150 | 0.011569 |
| 1 2 3 1 | 40 1 1 3 | 149 63 | 10317 | 0.021443 |
| 1 2 3 1 | 42 1 1 3 | 151 63 | 10319 | -0.011080 |
| 1 2 3 1 | 40 2 1 3 | 149 64 | 10481 | 0.017353 |
| 1 2 3 1 | 42 2 1 3 | 151 64 | 10483 | -0.010912 |
| 1 2 3 1 | 40 3 1 3 | 149 65 | 10645 | -0.009969 |
| 3 1 1 2 | 1 1 1 1 | 1 94 | 15253 | -0.008684 |
| 3 1 1 2 | 1 1 3 1 | 63 94 | 15315 | -0.021443 |
| 3 1 1 2 | 2 1 3 1 | 64 94 | 15316 | -0.017353 |
| 3 1 1 2 | 3 1 3 1 | 65 94 | 15317 | 0.009969 |
| 3 1 1 2 | 1 2 1 1 | 1 95 | 15417 | -0.011569 |
| 3 1 1 2 | 1 3 3 1 | 63 96 | 15643 | 0.011080 |
| 3 1 1 2 | 2 3 3 1 | 64 96 | 15644 | 0.010912 |
| 3 1 1 2 | 1 20 1 1 | 1 113 | 18369 | -0.008684 |
| 3 1 1 2 | 1 20 3 1 | 63 113 | 18431 | -0.021443 |
| 3 1 1 2 | 2 20 3 1 | 64 113 | 18432 | -0.017353 |
| 3 1 1 2 | 3 20 3 1 | 65 113 | 18433 | 0.009969 |
| 3 1 1 2 | 1 25 1 1 | 1 118 | 19189 | 0.011569 |
| 3 1 1 2 | 1 27 3 1 | 63 120 | 19579 | -0.011080 |
| 3 1 1 2 | 2 27 3 1 | 64 120 | 19580 | -0.010912 |
| 4 1 1 1 | 8 46 1 2 | 8 101 | 37904 | 0.018061 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | 37905 | 0.012907 |
| 4 1 1 1 | 10 46 1 2 | 10 101 | 37906 | -0.014297 |
| 4 1 1 1 | 11 46 1 2 | 11 101 | 37907 | 0.013757 |
| 4 1 1 1 | 13 46 1 2 | 13 101 | 37909 | 0.011854 |
| 4 1 1 1 | 14 46 1 2 | 14 101 | 37910 | 0.013496 |
| 4 1 1 1 | 14 48 1 2 | 14 103 | 38130 | 0.013871 |
| 4 1 1 1 | 15 48 1 2 | 15 103 | 38131 | -0.009446 |
| 4 1 1 1 | 1 48 2 2 | 17 103 | 38133 | -0.011069 |
| 4 1 1 1 | 2 48 2 2 | 18 103 | 38134 | 0.009923 |
| 4 1 1 1 | 5 50 2 2 | 21 105 | 38357 | -0.008587 |
| 4 1 1 1 | 4 54 3 2 | 36 109 | 38812 | -0.010351 |
| 4 1 1 1 | 9 54 3 2 | 41 109 | 38817 | -0.010160 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | 44941 | -0.018061 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | 44942 | -0.012907 |
| 4 1 1 1 | 7 55 1 3 | 7 165 | 44943 | -0.014297 |
| 4 1 1 1 | 8 55 1 3 | 8 165 | 44944 | -0.013757 |
| 4 1 1 1 | 10 55 1 3 | 10 165 | 44946 | -0.011854 |
| 4 1 1 1 | 11 55 1 3 | 11 165 | 44947 | -0.013496 |
| 3 1 2 1 | 12 13 1 2 | 60 68 | 34326 | -0.014297 |
| 3 1 2 1 | 13 13 1 2 | 61 68 | 34327 | -0.011069 |
| 3 1 2 1 | 14 45 1 2 | 62 100 | 37848 | 0.013790 |
| 3 1 2 1 | 16 45 1 2 | 64 100 | 37850 | -0.013172 |
| 3 1 2 1 | 21 45 1 2 | 69 100 | 37855 | -0.009662 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.038060 |
| 3 1 2 1 | 15 46 1 2 | 63 101 | 37959 | 0.014553 |
| 3 1 2 1 | 16 46 1 2 | 64 101 | 37960 | -0.031620 |
| 3 1 2 1 | 19 46 1 2 | 67 101 | 37963 | 0.012976 |
| 3 1 2 1 | 21 48 1 2 | 69 103 | 38185 | 0.024778 |
| 3 1 2 1 | 22 48 1 2 | 70 103 | 38186 | 0.019747 |
| 3 1 2 1 | 23 48 1 2 | 71 103 | 38187 | -0.021324 |
| 3 1 2 1 | 26 48 1 2 | 74 103 | 38190 | 0.008634 |
| 3 1 2 1 | 11 54 1 3 | 59 164 | 44885 | -0.013790 |
| 3 1 2 1 | 13 54 1 3 | 61 164 | 44887 | 0.013172 |
| 3 1 2 1 | 18 54 1 3 | 66 164 | 44892 | 0.009662 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.038060 |
| 3 1 2 1 | 12 55 1 3 | 60 165 | 44996 | -0.017217 |
| 3 1 2 1 | 13 55 1 3 | 61 165 | 44997 | 0.026609 |
| 3 1 2 1 | 16 55 1 3 | 64 165 | 45000 | -0.009022 |
| 2 1 3 1 | 12 13 1 2 | 91 68 | 34357 | 0.014297 |
| 2 1 3 1 | 13 13 1 2 | 92 68 | 34358 | 0.011069 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.038060 |
| 2 1 3 1 | 15 46 1 2 | 94 101 | 37990 | 0.017217 |
| 2 1 3 1 | 16 46 1 2 | 95 101 | 37991 | -0.026609 |
| 2 1 3 1 | 19 46 1 2 | 98 101 | 37994 | 0.009022 |
| 2 1 3 1 | 21 48 1 2 | 100 103 | 38216 | 0.022114 |
| 2 1 3 1 | 22 48 1 2 | 101 103 | 38217 | 0.019747 |
| 2 1 3 1 | 23 48 1 2 | 102 103 | 38218 | -0.016002 |
| 2 1 3 1 | 29 50 1 2 | 108 105 | 38444 | -0.011842 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.038060 |
| 2 1 3 1 | 12 55 1 3 | 91 165 | 45027 | -0.014553 |
| 2 1 3 1 | 13 55 1 3 | 92 165 | 45028 | 0.031620 |
| 2 1 3 1 | 16 55 1 3 | 95 165 | 45031 | -0.012976 |
| 4 2 1 2 | 11 2 1 1 | 11 167 | 45167 | -0.013871 |
| 4 2 1 2 | 12 2 1 1 | 12 167 | 45168 | 0.009446 |
| 4 2 1 2 | 14 2 1 1 | 14 167 | 45170 | -0.011069 |
| 4 2 1 2 | 15 2 1 1 | 15 167 | 45171 | -0.009923 |
| 4 2 1 2 | 2 4 2 1 | 18 169 | 45394 | 0.008587 |
| 4 2 1 2 | 1 8 3 1 | 33 173 | 45849 | 0.010351 |
| 4 2 1 2 | 6 8 3 1 | 38 173 | 45854 | 0.010160 |
| 3 2 2 2 | 18 2 1 1 | 66 167 | 45222 | -0.022114 |
| 3 2 2 2 | 19 2 1 1 | 67 167 | 45223 | -0.019747 |
| 3 2 2 2 | 20 2 1 1 | 68 167 | 45224 | 0.016002 |
| 3 2 2 2 | 26 4 1 1 | 74 169 | 45450 | 0.011842 |
| 2 2 3 2 | 18 2 1 1 | 97 167 | 45253 | -0.024778 |
| 2 2 3 2 | 19 2 1 1 | 98 167 | 45254 | -0.019747 |
| 2 2 3 2 | 20 2 1 1 | 99 167 | 45255 | 0.021324 |
| 2 2 3 2 | 23 2 1 1 | 102 167 | 45258 | -0.008634 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9601
Printed all single excitations greater than 0.195406
Printed all double excitations greater than 0.008525
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6577 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0366 %
Double Excitation Contribution : 7.9634 %
||T1||/||T2|| : 3.3996
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 | 80 | | 0.558502 |
| 2 3 | 2 1 | 81 | | 0.350010 |
| 3 2 | 1 1 | 49 | | 0.558502 |
| 3 2 | 2 1 | 50 | | 0.350010 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.098145 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.081883 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.081883 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | -0.057800 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9462
Printed all single excitations greater than 0.191871
Printed all double excitations greater than 0.056439
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.6562 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.5578 %
Double Excitation Contribution : 13.4422 %
||T1||/||T2|| : 2.5376
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 | 80 | | -0.208608 |
| 2 3 | 2 1 | 81 | | 0.220637 |
| 3 2 | 1 1 | 49 | | -0.208608 |
| 3 2 | 2 1 | 50 | | 0.220637 |
| 4 1 | 1 3 | 33 | | 0.820242 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.159111 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.131215 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.131215 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | -0.124097 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.186073
Printed all double excitations greater than 0.073327
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= 0.575411
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.573655 15.609937
2 0.575708 15.665809
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= 0.575708
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.573654 15.609932
2 0.575707 15.665796
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -112.404554574058437
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6099 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5020 %
Double Excitation Contribution : 4.4980 %
||T1||/||T2|| : 4.6078
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 | 80 | | -0.563420 |
| 2 3 | 2 1 | 81 | | -0.360039 |
| 3 2 | 1 1 | 49 | | 0.563420 |
| 3 2 | 2 1 | 50 | | 0.360039 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 1 | 33 1 | 33 | -0.008555 |
| 3 2 1 1 | 1 2 1 2 | 1 33 | 5249 | 0.008555 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.016113 |
| 3 2 1 1 | 3 1 3 3 | 65 63 | 10233 | 0.010573 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.016113 |
| 3 2 1 1 | 1 3 3 3 | 63 65 | 10559 | -0.010573 |
| 4 2 2 1 | 4 1 1 1 | 97 1 | 97 | -0.008655 |
| 4 2 2 1 | 9 1 1 1 | 102 1 | 102 | 0.011551 |
| 4 2 2 1 | 4 1 1 3 | 97 63 | 10265 | -0.021313 |
| 4 2 2 1 | 11 1 1 3 | 104 63 | 10272 | -0.011054 |
| 4 2 2 1 | 4 2 1 3 | 97 64 | 10429 | -0.017267 |
| 4 2 2 1 | 11 2 1 3 | 104 64 | 10436 | -0.010891 |
| 4 2 2 1 | 4 3 1 3 | 97 65 | 10593 | 0.009937 |
| 1 2 3 1 | 40 1 1 1 | 149 1 | 149 | 0.008655 |
| 1 2 3 1 | 41 1 1 1 | 150 1 | 150 | 0.011551 |
| 1 2 3 1 | 40 1 1 3 | 149 63 | 10317 | 0.021313 |
| 1 2 3 1 | 42 1 1 3 | 151 63 | 10319 | -0.011054 |
| 1 2 3 1 | 40 2 1 3 | 149 64 | 10481 | 0.017267 |
| 1 2 3 1 | 42 2 1 3 | 151 64 | 10483 | -0.010891 |
| 1 2 3 1 | 40 3 1 3 | 149 65 | 10645 | -0.009937 |
| 3 1 1 2 | 1 1 1 1 | 1 94 | 15253 | -0.008655 |
| 3 1 1 2 | 1 1 3 1 | 63 94 | 15315 | -0.021313 |
| 3 1 1 2 | 2 1 3 1 | 64 94 | 15316 | -0.017267 |
| 3 1 1 2 | 3 1 3 1 | 65 94 | 15317 | 0.009937 |
| 3 1 1 2 | 1 2 1 1 | 1 95 | 15417 | -0.011551 |
| 3 1 1 2 | 1 3 3 1 | 63 96 | 15643 | 0.011054 |
| 3 1 1 2 | 2 3 3 1 | 64 96 | 15644 | 0.010891 |
| 3 1 1 2 | 1 20 1 1 | 1 113 | 18369 | -0.008655 |
| 3 1 1 2 | 1 20 3 1 | 63 113 | 18431 | -0.021313 |
| 3 1 1 2 | 2 20 3 1 | 64 113 | 18432 | -0.017267 |
| 3 1 1 2 | 3 20 3 1 | 65 113 | 18433 | 0.009937 |
| 3 1 1 2 | 1 25 1 1 | 1 118 | 19189 | 0.011551 |
| 3 1 1 2 | 1 27 3 1 | 63 120 | 19579 | -0.011054 |
| 3 1 1 2 | 2 27 3 1 | 64 120 | 19580 | -0.010891 |
| 4 1 1 1 | 8 46 1 2 | 8 101 | 37904 | 0.017794 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | 37905 | 0.012769 |
| 4 1 1 1 | 10 46 1 2 | 10 101 | 37906 | -0.014208 |
| 4 1 1 1 | 11 46 1 2 | 11 101 | 37907 | 0.013669 |
| 4 1 1 1 | 13 46 1 2 | 13 101 | 37909 | 0.011770 |
| 4 1 1 1 | 14 46 1 2 | 14 101 | 37910 | 0.013449 |
| 4 1 1 1 | 14 48 1 2 | 14 103 | 38130 | 0.013762 |
| 4 1 1 1 | 15 48 1 2 | 15 103 | 38131 | -0.009404 |
| 4 1 1 1 | 1 48 2 2 | 17 103 | 38133 | -0.011007 |
| 4 1 1 1 | 2 48 2 2 | 18 103 | 38134 | 0.009870 |
| 4 1 1 1 | 5 50 2 2 | 21 105 | 38357 | -0.008529 |
| 4 1 1 1 | 4 54 3 2 | 36 109 | 38812 | -0.010308 |
| 4 1 1 1 | 9 54 3 2 | 41 109 | 38817 | -0.010138 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | 44941 | -0.017794 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | 44942 | -0.012769 |
| 4 1 1 1 | 7 55 1 3 | 7 165 | 44943 | -0.014208 |
| 4 1 1 1 | 8 55 1 3 | 8 165 | 44944 | -0.013669 |
| 4 1 1 1 | 10 55 1 3 | 10 165 | 44946 | -0.011770 |
| 4 1 1 1 | 11 55 1 3 | 11 165 | 44947 | -0.013449 |
| 3 1 2 1 | 12 13 1 2 | 60 68 | 34326 | -0.014208 |
| 3 1 2 1 | 13 13 1 2 | 61 68 | 34327 | -0.011007 |
| 3 1 2 1 | 14 45 1 2 | 62 100 | 37848 | 0.013615 |
| 3 1 2 1 | 16 45 1 2 | 64 100 | 37850 | -0.013035 |
| 3 1 2 1 | 21 45 1 2 | 69 100 | 37855 | -0.009628 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.037684 |
| 3 1 2 1 | 15 46 1 2 | 63 101 | 37959 | 0.014458 |
| 3 1 2 1 | 16 46 1 2 | 64 101 | 37960 | -0.031461 |
| 3 1 2 1 | 19 46 1 2 | 67 101 | 37963 | 0.012957 |
| 3 1 2 1 | 21 48 1 2 | 69 103 | 38185 | 0.024580 |
| 3 1 2 1 | 22 48 1 2 | 70 103 | 38186 | 0.019622 |
| 3 1 2 1 | 23 48 1 2 | 71 103 | 38187 | -0.021241 |
| 3 1 2 1 | 26 48 1 2 | 74 103 | 38190 | 0.008618 |
| 3 1 2 1 | 11 54 1 3 | 59 164 | 44885 | -0.013615 |
| 3 1 2 1 | 13 54 1 3 | 61 164 | 44887 | 0.013035 |
| 3 1 2 1 | 18 54 1 3 | 66 164 | 44892 | 0.009628 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.037684 |
| 3 1 2 1 | 12 55 1 3 | 60 165 | 44996 | -0.017110 |
| 3 1 2 1 | 13 55 1 3 | 61 165 | 44997 | 0.026454 |
| 3 1 2 1 | 16 55 1 3 | 64 165 | 45000 | -0.009009 |
| 2 1 3 1 | 12 13 1 2 | 91 68 | 34357 | 0.014208 |
| 2 1 3 1 | 13 13 1 2 | 92 68 | 34358 | 0.011007 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.037684 |
| 2 1 3 1 | 15 46 1 2 | 94 101 | 37990 | 0.017110 |
| 2 1 3 1 | 16 46 1 2 | 95 101 | 37991 | -0.026454 |
| 2 1 3 1 | 19 46 1 2 | 98 101 | 37994 | 0.009009 |
| 2 1 3 1 | 21 48 1 2 | 100 103 | 38216 | 0.021928 |
| 2 1 3 1 | 22 48 1 2 | 101 103 | 38217 | 0.019622 |
| 2 1 3 1 | 23 48 1 2 | 102 103 | 38218 | -0.015932 |
| 2 1 3 1 | 29 50 1 2 | 108 105 | 38444 | -0.011786 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.037684 |
| 2 1 3 1 | 12 55 1 3 | 91 165 | 45027 | -0.014458 |
| 2 1 3 1 | 13 55 1 3 | 92 165 | 45028 | 0.031461 |
| 2 1 3 1 | 16 55 1 3 | 95 165 | 45031 | -0.012957 |
| 4 2 1 2 | 11 2 1 1 | 11 167 | 45167 | -0.013762 |
| 4 2 1 2 | 12 2 1 1 | 12 167 | 45168 | 0.009404 |
| 4 2 1 2 | 14 2 1 1 | 14 167 | 45170 | -0.011007 |
| 4 2 1 2 | 15 2 1 1 | 15 167 | 45171 | -0.009870 |
| 4 2 1 2 | 2 4 2 1 | 18 169 | 45394 | 0.008529 |
| 4 2 1 2 | 1 8 3 1 | 33 173 | 45849 | 0.010308 |
| 4 2 1 2 | 6 8 3 1 | 38 173 | 45854 | 0.010138 |
| 3 2 2 2 | 18 2 1 1 | 66 167 | 45222 | -0.021928 |
| 3 2 2 2 | 19 2 1 1 | 67 167 | 45223 | -0.019622 |
| 3 2 2 2 | 20 2 1 1 | 68 167 | 45224 | 0.015932 |
| 3 2 2 2 | 26 4 1 1 | 74 169 | 45450 | 0.011786 |
| 2 2 3 2 | 18 2 1 1 | 97 167 | 45253 | -0.024580 |
| 2 2 3 2 | 19 2 1 1 | 98 167 | 45254 | -0.019622 |
| 2 2 3 2 | 20 2 1 1 | 99 167 | 45255 | 0.021241 |
| 2 2 3 2 | 23 2 1 1 | 102 167 | 45258 | -0.008618 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9601
Printed all single excitations greater than 0.195450
Printed all double excitations greater than 0.008483
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6658 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1580 %
Double Excitation Contribution : 7.8420 %
||T1||/||T2|| : 3.4281
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 | 80 | | 0.558845 |
| 2 3 | 2 1 | 81 | | 0.350354 |
| 3 2 | 1 1 | 49 | | 0.558845 |
| 3 2 | 2 1 | 50 | | 0.350354 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.096458 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.080833 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.080833 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | -0.057260 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9464
Printed all single excitations greater than 0.191998
Printed all double excitations greater than 0.056007
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.573654
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.573656 15.609971
Converged root to diff. -0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -112.406606127595566
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6100 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5020 %
Double Excitation Contribution : 4.4980 %
||T1||/||T2|| : 4.6078
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 | 80 | | -0.563420 |
| 2 3 | 2 1 | 81 | | -0.360039 |
| 3 2 | 1 1 | 49 | | 0.563420 |
| 3 2 | 2 1 | 50 | | 0.360039 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 1 | 33 1 | 33 | -0.008555 |
| 3 2 1 1 | 1 2 1 2 | 1 33 | 5249 | 0.008555 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.016113 |
| 3 2 1 1 | 3 1 3 3 | 65 63 | 10233 | 0.010573 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.016113 |
| 3 2 1 1 | 1 3 3 3 | 63 65 | 10559 | -0.010573 |
| 4 2 2 1 | 4 1 1 1 | 97 1 | 97 | -0.008655 |
| 4 2 2 1 | 9 1 1 1 | 102 1 | 102 | 0.011551 |
| 4 2 2 1 | 4 1 1 3 | 97 63 | 10265 | -0.021313 |
| 4 2 2 1 | 11 1 1 3 | 104 63 | 10272 | -0.011054 |
| 4 2 2 1 | 4 2 1 3 | 97 64 | 10429 | -0.017267 |
| 4 2 2 1 | 11 2 1 3 | 104 64 | 10436 | -0.010891 |
| 4 2 2 1 | 4 3 1 3 | 97 65 | 10593 | 0.009937 |
| 1 2 3 1 | 40 1 1 1 | 149 1 | 149 | 0.008655 |
| 1 2 3 1 | 41 1 1 1 | 150 1 | 150 | 0.011551 |
| 1 2 3 1 | 40 1 1 3 | 149 63 | 10317 | 0.021313 |
| 1 2 3 1 | 42 1 1 3 | 151 63 | 10319 | -0.011054 |
| 1 2 3 1 | 40 2 1 3 | 149 64 | 10481 | 0.017267 |
| 1 2 3 1 | 42 2 1 3 | 151 64 | 10483 | -0.010891 |
| 1 2 3 1 | 40 3 1 3 | 149 65 | 10645 | -0.009937 |
| 3 1 1 2 | 1 1 1 1 | 1 94 | 15253 | -0.008655 |
| 3 1 1 2 | 1 1 3 1 | 63 94 | 15315 | -0.021313 |
| 3 1 1 2 | 2 1 3 1 | 64 94 | 15316 | -0.017267 |
| 3 1 1 2 | 3 1 3 1 | 65 94 | 15317 | 0.009937 |
| 3 1 1 2 | 1 2 1 1 | 1 95 | 15417 | -0.011551 |
| 3 1 1 2 | 1 3 3 1 | 63 96 | 15643 | 0.011054 |
| 3 1 1 2 | 2 3 3 1 | 64 96 | 15644 | 0.010891 |
| 3 1 1 2 | 1 20 1 1 | 1 113 | 18369 | -0.008655 |
| 3 1 1 2 | 1 20 3 1 | 63 113 | 18431 | -0.021313 |
| 3 1 1 2 | 2 20 3 1 | 64 113 | 18432 | -0.017267 |
| 3 1 1 2 | 3 20 3 1 | 65 113 | 18433 | 0.009937 |
| 3 1 1 2 | 1 25 1 1 | 1 118 | 19189 | 0.011551 |
| 3 1 1 2 | 1 27 3 1 | 63 120 | 19579 | -0.011054 |
| 3 1 1 2 | 2 27 3 1 | 64 120 | 19580 | -0.010891 |
| 4 1 1 1 | 8 46 1 2 | 8 101 | 37904 | 0.017794 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | 37905 | 0.012769 |
| 4 1 1 1 | 10 46 1 2 | 10 101 | 37906 | -0.014208 |
| 4 1 1 1 | 11 46 1 2 | 11 101 | 37907 | 0.013669 |
| 4 1 1 1 | 13 46 1 2 | 13 101 | 37909 | 0.011770 |
| 4 1 1 1 | 14 46 1 2 | 14 101 | 37910 | 0.013449 |
| 4 1 1 1 | 14 48 1 2 | 14 103 | 38130 | 0.013762 |
| 4 1 1 1 | 15 48 1 2 | 15 103 | 38131 | -0.009404 |
| 4 1 1 1 | 1 48 2 2 | 17 103 | 38133 | -0.011007 |
| 4 1 1 1 | 2 48 2 2 | 18 103 | 38134 | 0.009870 |
| 4 1 1 1 | 5 50 2 2 | 21 105 | 38357 | -0.008529 |
| 4 1 1 1 | 4 54 3 2 | 36 109 | 38812 | -0.010308 |
| 4 1 1 1 | 9 54 3 2 | 41 109 | 38817 | -0.010138 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | 44941 | -0.017794 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | 44942 | -0.012769 |
| 4 1 1 1 | 7 55 1 3 | 7 165 | 44943 | -0.014208 |
| 4 1 1 1 | 8 55 1 3 | 8 165 | 44944 | -0.013669 |
| 4 1 1 1 | 10 55 1 3 | 10 165 | 44946 | -0.011770 |
| 4 1 1 1 | 11 55 1 3 | 11 165 | 44947 | -0.013449 |
| 3 1 2 1 | 12 13 1 2 | 60 68 | 34326 | -0.014208 |
| 3 1 2 1 | 13 13 1 2 | 61 68 | 34327 | -0.011007 |
| 3 1 2 1 | 14 45 1 2 | 62 100 | 37848 | 0.013615 |
| 3 1 2 1 | 16 45 1 2 | 64 100 | 37850 | -0.013035 |
| 3 1 2 1 | 21 45 1 2 | 69 100 | 37855 | -0.009628 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.037684 |
| 3 1 2 1 | 15 46 1 2 | 63 101 | 37959 | 0.014458 |
| 3 1 2 1 | 16 46 1 2 | 64 101 | 37960 | -0.031461 |
| 3 1 2 1 | 19 46 1 2 | 67 101 | 37963 | 0.012957 |
| 3 1 2 1 | 21 48 1 2 | 69 103 | 38185 | 0.024580 |
| 3 1 2 1 | 22 48 1 2 | 70 103 | 38186 | 0.019622 |
| 3 1 2 1 | 23 48 1 2 | 71 103 | 38187 | -0.021241 |
| 3 1 2 1 | 26 48 1 2 | 74 103 | 38190 | 0.008618 |
| 3 1 2 1 | 11 54 1 3 | 59 164 | 44885 | -0.013615 |
| 3 1 2 1 | 13 54 1 3 | 61 164 | 44887 | 0.013035 |
| 3 1 2 1 | 18 54 1 3 | 66 164 | 44892 | 0.009628 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.037684 |
| 3 1 2 1 | 12 55 1 3 | 60 165 | 44996 | -0.017110 |
| 3 1 2 1 | 13 55 1 3 | 61 165 | 44997 | 0.026454 |
| 3 1 2 1 | 16 55 1 3 | 64 165 | 45000 | -0.009009 |
| 2 1 3 1 | 12 13 1 2 | 91 68 | 34357 | 0.014208 |
| 2 1 3 1 | 13 13 1 2 | 92 68 | 34358 | 0.011007 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.037684 |
| 2 1 3 1 | 15 46 1 2 | 94 101 | 37990 | 0.017110 |
| 2 1 3 1 | 16 46 1 2 | 95 101 | 37991 | -0.026454 |
| 2 1 3 1 | 19 46 1 2 | 98 101 | 37994 | 0.009009 |
| 2 1 3 1 | 21 48 1 2 | 100 103 | 38216 | 0.021928 |
| 2 1 3 1 | 22 48 1 2 | 101 103 | 38217 | 0.019622 |
| 2 1 3 1 | 23 48 1 2 | 102 103 | 38218 | -0.015932 |
| 2 1 3 1 | 29 50 1 2 | 108 105 | 38444 | -0.011786 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.037684 |
| 2 1 3 1 | 12 55 1 3 | 91 165 | 45027 | -0.014458 |
| 2 1 3 1 | 13 55 1 3 | 92 165 | 45028 | 0.031461 |
| 2 1 3 1 | 16 55 1 3 | 95 165 | 45031 | -0.012957 |
| 4 2 1 2 | 11 2 1 1 | 11 167 | 45167 | -0.013762 |
| 4 2 1 2 | 12 2 1 1 | 12 167 | 45168 | 0.009404 |
| 4 2 1 2 | 14 2 1 1 | 14 167 | 45170 | -0.011007 |
| 4 2 1 2 | 15 2 1 1 | 15 167 | 45171 | -0.009870 |
| 4 2 1 2 | 2 4 2 1 | 18 169 | 45394 | 0.008529 |
| 4 2 1 2 | 1 8 3 1 | 33 173 | 45849 | 0.010308 |
| 4 2 1 2 | 6 8 3 1 | 38 173 | 45854 | 0.010138 |
| 3 2 2 2 | 18 2 1 1 | 66 167 | 45222 | -0.021928 |
| 3 2 2 2 | 19 2 1 1 | 67 167 | 45223 | -0.019622 |
| 3 2 2 2 | 20 2 1 1 | 68 167 | 45224 | 0.015932 |
| 3 2 2 2 | 26 4 1 1 | 74 169 | 45450 | 0.011786 |
| 2 2 3 2 | 18 2 1 1 | 97 167 | 45253 | -0.024580 |
| 2 2 3 2 | 19 2 1 1 | 98 167 | 45254 | -0.019622 |
| 2 2 3 2 | 20 2 1 1 | 99 167 | 45255 | 0.021241 |
| 2 2 3 2 | 23 2 1 1 | 102 167 | 45258 | -0.008618 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9601
Printed all single excitations greater than 0.195450
Printed all double excitations greater than 0.008483
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 103842
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= 0.723151
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5455955784 14.8464109077
2 0.5656778281 15.3928767203
3 0.7196369521 19.5823175950
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.434666434505203
@@ 4 2 -112.414584184796709
@@ 4 3 -112.260625060837114
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.8464 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8317 %
Double Excitation Contribution (+/-): 0.2134 % / 0.9548 %
||T1||/||T2|| : 9.1976
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 | 80 | | 0.555037 |
| 2 3 | 2 1 | 81 | | 0.375453 |
| 3 2 | 1 1 | 49 | | 0.555037 |
| 3 2 | 2 1 | 50 | | 0.375453 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.006535 |
| 3 2 1 1 | 3 1 3 3 | 65 63 | (-) 10233 | -0.004344 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.006535 |
| 3 2 1 1 | 1 3 3 3 | 63 65 | (-) 10559 | 0.004344 |
| 4 2 2 1 | 9 1 1 1 | 102 1 | (-) 102 | -0.004540 |
| 4 2 2 1 | 4 1 1 3 | 97 63 | (-) 10265 | -0.005954 |
| 4 2 2 1 | 5 1 1 3 | 98 63 | (-) 10266 | -0.004790 |
| 4 2 2 1 | 2 2 1 3 | 95 64 | (-) 10427 | -0.005935 |
| 4 2 2 1 | 4 2 1 3 | 97 64 | (-) 10429 | -0.005288 |
| 1 2 3 1 | 41 1 1 1 | 150 1 | (-) 150 | -0.005700 |
| 1 2 3 1 | 40 1 1 3 | 149 63 | (-) 10317 | -0.009625 |
| 1 2 3 1 | 42 1 1 3 | 151 63 | (-) 10319 | 0.005447 |
| 1 2 3 1 | 40 2 1 3 | 149 64 | (-) 10481 | -0.007743 |
| 1 2 3 1 | 42 2 1 3 | 151 64 | (-) 10483 | 0.005367 |
| 1 2 3 1 | 40 3 1 3 | 149 65 | (-) 10645 | 0.004476 |
| 3 1 1 2 | 1 1 3 1 | 63 94 | (-) 15315 | 0.009625 |
| 3 1 1 2 | 2 1 3 1 | 64 94 | (-) 15316 | 0.007743 |
| 3 1 1 2 | 3 1 3 1 | 65 94 | (-) 15317 | -0.004476 |
| 3 1 1 2 | 1 2 1 1 | 1 95 | (-) 15417 | 0.005700 |
| 3 1 1 2 | 1 3 3 1 | 63 96 | (-) 15643 | -0.005447 |
| 3 1 1 2 | 2 3 3 1 | 64 96 | (-) 15644 | -0.005367 |
| 3 1 1 2 | 2 18 3 1 | 64 111 | (-) 18104 | 0.005935 |
| 3 1 1 2 | 1 20 3 1 | 63 113 | (-) 18431 | -0.005954 |
| 3 1 1 2 | 2 20 3 1 | 64 113 | (-) 18432 | -0.005288 |
| 3 1 1 2 | 1 21 3 1 | 63 114 | (-) 18595 | 0.004790 |
| 3 1 1 2 | 1 25 1 1 | 1 118 | (-) 19189 | -0.004540 |
| 4 1 1 1 | 8 46 1 2 | 8 101 | (+) 37904 | 0.006213 |
| 4 1 1 1 | 8 46 1 2 | 8 101 | (-) 37904 | -0.007875 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | (+) 37905 | 0.006382 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | (-) 37905 | -0.006152 |
| 4 1 1 1 | 10 46 1 2 | 10 101 | (-) 37906 | 0.007008 |
| 4 1 1 1 | 11 46 1 2 | 11 101 | (+) 37907 | 0.007147 |
| 4 1 1 1 | 11 46 1 2 | 11 101 | (-) 37907 | -0.006762 |
| 4 1 1 1 | 13 46 1 2 | 13 101 | (-) 37909 | -0.005300 |
| 4 1 1 1 | 14 46 1 2 | 14 101 | (+) 37910 | 0.004997 |
| 4 1 1 1 | 14 46 1 2 | 14 101 | (-) 37910 | -0.006425 |
| 4 1 1 1 | 14 48 1 2 | 14 103 | (+) 38130 | 0.004995 |
| 4 1 1 1 | 14 48 1 2 | 14 103 | (-) 38130 | -0.007387 |
| 4 1 1 1 | 15 48 1 2 | 15 103 | (-) 38131 | 0.005200 |
| 4 1 1 1 | 1 48 2 2 | 17 103 | (-) 38133 | 0.005483 |
| 4 1 1 1 | 2 48 2 2 | 18 103 | (+) 38134 | 0.005261 |
| 4 1 1 1 | 2 48 2 2 | 18 103 | (-) 38134 | -0.005226 |
| 4 1 1 1 | 5 50 2 2 | 21 105 | (-) 38357 | 0.004588 |
| 4 1 1 1 | 4 54 3 2 | 36 109 | (-) 38812 | 0.005454 |
| 4 1 1 1 | 9 54 3 2 | 41 109 | (-) 38817 | 0.005252 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | (+) 44941 | 0.006213 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | (-) 44941 | -0.007875 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | (+) 44942 | 0.006382 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | (-) 44942 | -0.006152 |
| 4 1 1 1 | 7 55 1 3 | 7 165 | (-) 44943 | -0.007008 |
| 4 1 1 1 | 8 55 1 3 | 8 165 | (+) 44944 | 0.007147 |
| 4 1 1 1 | 8 55 1 3 | 8 165 | (-) 44944 | -0.006762 |
| 4 1 1 1 | 10 55 1 3 | 10 165 | (-) 44946 | -0.005300 |
| 4 1 1 1 | 11 55 1 3 | 11 165 | (+) 44947 | 0.004997 |
| 4 1 1 1 | 11 55 1 3 | 11 165 | (-) 44947 | -0.006425 |
| 3 1 2 1 | 14 45 1 2 | 62 100 | (+) 37848 | 0.006082 |
| 3 1 2 1 | 14 45 1 2 | 62 100 | (-) 37848 | -0.006564 |
| 3 1 2 1 | 16 45 1 2 | 64 100 | (+) 37850 | -0.004328 |
| 3 1 2 1 | 16 45 1 2 | 64 100 | (-) 37850 | 0.006222 |
| 3 1 2 1 | 21 45 1 2 | 69 100 | (-) 37855 | 0.004608 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | -0.018238 |
| 3 1 2 1 | 15 46 1 2 | 63 101 | (-) 37959 | -0.006559 |
| 3 1 2 1 | 16 46 1 2 | 64 101 | (-) 37960 | 0.015958 |
| 3 1 2 1 | 17 46 1 2 | 65 101 | (-) 37961 | 0.004437 |
| 3 1 2 1 | 19 46 1 2 | 67 101 | (-) 37963 | -0.006153 |
| 3 1 2 1 | 21 48 1 2 | 69 103 | (-) 38185 | -0.011794 |
| 3 1 2 1 | 22 48 1 2 | 70 103 | (-) 38186 | -0.007755 |
| 3 1 2 1 | 23 48 1 2 | 71 103 | (-) 38187 | 0.010160 |
| 3 1 2 1 | 11 54 1 3 | 59 164 | (+) 44885 | 0.006082 |
| 3 1 2 1 | 11 54 1 3 | 59 164 | (-) 44885 | -0.006564 |
| 3 1 2 1 | 13 54 1 3 | 61 164 | (+) 44887 | -0.004328 |
| 3 1 2 1 | 13 54 1 3 | 61 164 | (-) 44887 | 0.006222 |
| 3 1 2 1 | 18 54 1 3 | 66 164 | (-) 44892 | 0.004608 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | -0.013338 |
| 3 1 2 1 | 12 55 1 3 | 60 165 | (-) 44996 | -0.005210 |
| 3 1 2 1 | 13 55 1 3 | 61 165 | (-) 44997 | 0.011355 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | -0.013338 |
| 2 1 3 1 | 15 46 1 2 | 94 101 | (-) 37990 | -0.005210 |
| 2 1 3 1 | 16 46 1 2 | 95 101 | (+) 37991 | -0.008435 |
| 2 1 3 1 | 16 46 1 2 | 95 101 | (-) 37991 | 0.011355 |
| 2 1 3 1 | 17 46 1 2 | 96 101 | (+) 37992 | -0.005077 |
| 2 1 3 1 | 21 48 1 2 | 100 103 | (-) 38216 | -0.009324 |
| 2 1 3 1 | 22 48 1 2 | 101 103 | (-) 38217 | -0.009375 |
| 2 1 3 1 | 23 48 1 2 | 102 103 | (-) 38218 | 0.008143 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | -0.018238 |
| 2 1 3 1 | 12 55 1 3 | 91 165 | (-) 45027 | -0.006559 |
| 2 1 3 1 | 13 55 1 3 | 92 165 | (-) 45028 | 0.015958 |
| 2 1 3 1 | 14 55 1 3 | 93 165 | (-) 45029 | 0.004437 |
| 2 1 3 1 | 16 55 1 3 | 95 165 | (-) 45031 | -0.006153 |
| 4 2 1 2 | 11 2 1 1 | 11 167 | (+) 45167 | 0.004995 |
| 4 2 1 2 | 11 2 1 1 | 11 167 | (-) 45167 | -0.007387 |
| 4 2 1 2 | 12 2 1 1 | 12 167 | (-) 45168 | 0.005200 |
| 4 2 1 2 | 14 2 1 1 | 14 167 | (-) 45170 | -0.005483 |
| 4 2 1 2 | 15 2 1 1 | 15 167 | (+) 45171 | 0.005261 |
| 4 2 1 2 | 15 2 1 1 | 15 167 | (-) 45171 | -0.005226 |
| 4 2 1 2 | 2 4 2 1 | 18 169 | (-) 45394 | 0.004588 |
| 4 2 1 2 | 1 8 3 1 | 33 173 | (-) 45849 | 0.005454 |
| 4 2 1 2 | 6 8 3 1 | 38 173 | (-) 45854 | 0.005252 |
| 3 2 2 2 | 18 2 1 1 | 66 167 | (-) 45222 | -0.009324 |
| 3 2 2 2 | 19 2 1 1 | 67 167 | (-) 45223 | -0.009375 |
| 3 2 2 2 | 20 2 1 1 | 68 167 | (-) 45224 | 0.008143 |
| 3 2 2 2 | 25 4 1 1 | 73 169 | (+) 45449 | 0.008435 |
| 2 2 3 2 | 18 2 1 1 | 97 167 | (-) 45253 | -0.011794 |
| 2 2 3 2 | 19 2 1 1 | 98 167 | (-) 45254 | -0.007755 |
| 2 2 3 2 | 20 2 1 1 | 99 167 | (-) 45255 | 0.010160 |
| 2 2 3 2 | 1 6 1 1 | 80 171 | (+) 45676 | 0.005077 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9508
Printed all single excitations greater than 0.198828
Printed all double excitations greater than 0.004323
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3929 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6935 %
Double Excitation Contribution (+/-): 0.2522 % / 2.0543 %
||T1||/||T2|| : 6.5081
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 | 80 | | -0.568582 |
| 2 3 | 2 1 | 81 | | -0.364776 |
| 3 2 | 1 1 | 49 | | 0.568582 |
| 3 2 | 2 1 | 50 | | 0.364776 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.051098 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.042711 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.042711 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | (-) 10396 | 0.031146 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9591
Printed all single excitations greater than 0.197680
Printed all double excitations greater than 0.030374
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.5823 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4915 %
Double Excitation Contribution (+/-): 0.2014 % / 1.3070 %
||T1||/||T2|| : 8.0804
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 33 | | 0.969925 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 40 1 1 3 | 149 63 | (-) 10317 | -0.024704 |
| 3 1 1 2 | 1 1 3 1 | 63 94 | (-) 15315 | 0.024704 |
| 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | 0.032213 |
| 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | -0.038760 |
| 4 1 1 1 | 11 13 1 2 | 11 68 | (-) 34277 | -0.027790 |
| 3 1 2 1 | 13 13 1 2 | 61 68 | (-) 34327 | 0.030668 |
| 2 1 3 1 | 13 13 1 2 | 92 68 | (-) 34358 | 0.030668 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.198486
Printed all double excitations greater than 0.024564
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= 0.719637
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.545593 14.846348
2 0.565677 15.392864
3 0.719639 19.582378
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -112.260622841314088
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.8463 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8317 %
Double Excitation Contribution (+/-): 0.2134 % / 0.9548 %
||T1||/||T2|| : 9.1976
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 | 80 | | 0.555037 |
| 2 3 | 2 1 | 81 | | 0.375453 |
| 3 2 | 1 1 | 49 | | 0.555037 |
| 3 2 | 2 1 | 50 | | 0.375453 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.006535 |
| 3 2 1 1 | 3 1 3 3 | 65 63 | (-) 10233 | -0.004344 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.006535 |
| 3 2 1 1 | 1 3 3 3 | 63 65 | (-) 10559 | 0.004344 |
| 4 2 2 1 | 9 1 1 1 | 102 1 | (-) 102 | -0.004540 |
| 4 2 2 1 | 4 1 1 3 | 97 63 | (-) 10265 | -0.005954 |
| 4 2 2 1 | 5 1 1 3 | 98 63 | (-) 10266 | -0.004790 |
| 4 2 2 1 | 2 2 1 3 | 95 64 | (-) 10427 | -0.005935 |
| 4 2 2 1 | 4 2 1 3 | 97 64 | (-) 10429 | -0.005288 |
| 1 2 3 1 | 41 1 1 1 | 150 1 | (-) 150 | -0.005700 |
| 1 2 3 1 | 40 1 1 3 | 149 63 | (-) 10317 | -0.009625 |
| 1 2 3 1 | 42 1 1 3 | 151 63 | (-) 10319 | 0.005447 |
| 1 2 3 1 | 40 2 1 3 | 149 64 | (-) 10481 | -0.007743 |
| 1 2 3 1 | 42 2 1 3 | 151 64 | (-) 10483 | 0.005367 |
| 1 2 3 1 | 40 3 1 3 | 149 65 | (-) 10645 | 0.004476 |
| 3 1 1 2 | 1 1 3 1 | 63 94 | (-) 15315 | 0.009625 |
| 3 1 1 2 | 2 1 3 1 | 64 94 | (-) 15316 | 0.007743 |
| 3 1 1 2 | 3 1 3 1 | 65 94 | (-) 15317 | -0.004476 |
| 3 1 1 2 | 1 2 1 1 | 1 95 | (-) 15417 | 0.005700 |
| 3 1 1 2 | 1 3 3 1 | 63 96 | (-) 15643 | -0.005447 |
| 3 1 1 2 | 2 3 3 1 | 64 96 | (-) 15644 | -0.005367 |
| 3 1 1 2 | 2 18 3 1 | 64 111 | (-) 18104 | 0.005935 |
| 3 1 1 2 | 1 20 3 1 | 63 113 | (-) 18431 | -0.005954 |
| 3 1 1 2 | 2 20 3 1 | 64 113 | (-) 18432 | -0.005288 |
| 3 1 1 2 | 1 21 3 1 | 63 114 | (-) 18595 | 0.004790 |
| 3 1 1 2 | 1 25 1 1 | 1 118 | (-) 19189 | -0.004540 |
| 4 1 1 1 | 8 46 1 2 | 8 101 | (+) 37904 | 0.006213 |
| 4 1 1 1 | 8 46 1 2 | 8 101 | (-) 37904 | -0.007875 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | (+) 37905 | 0.006382 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | (-) 37905 | -0.006152 |
| 4 1 1 1 | 10 46 1 2 | 10 101 | (-) 37906 | 0.007008 |
| 4 1 1 1 | 11 46 1 2 | 11 101 | (+) 37907 | 0.007147 |
| 4 1 1 1 | 11 46 1 2 | 11 101 | (-) 37907 | -0.006762 |
| 4 1 1 1 | 13 46 1 2 | 13 101 | (-) 37909 | -0.005300 |
| 4 1 1 1 | 14 46 1 2 | 14 101 | (+) 37910 | 0.004997 |
| 4 1 1 1 | 14 46 1 2 | 14 101 | (-) 37910 | -0.006425 |
| 4 1 1 1 | 14 48 1 2 | 14 103 | (+) 38130 | 0.004995 |
| 4 1 1 1 | 14 48 1 2 | 14 103 | (-) 38130 | -0.007387 |
| 4 1 1 1 | 15 48 1 2 | 15 103 | (-) 38131 | 0.005200 |
| 4 1 1 1 | 1 48 2 2 | 17 103 | (-) 38133 | 0.005483 |
| 4 1 1 1 | 2 48 2 2 | 18 103 | (+) 38134 | 0.005261 |
| 4 1 1 1 | 2 48 2 2 | 18 103 | (-) 38134 | -0.005226 |
| 4 1 1 1 | 5 50 2 2 | 21 105 | (-) 38357 | 0.004588 |
| 4 1 1 1 | 4 54 3 2 | 36 109 | (-) 38812 | 0.005454 |
| 4 1 1 1 | 9 54 3 2 | 41 109 | (-) 38817 | 0.005252 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | (+) 44941 | 0.006213 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | (-) 44941 | -0.007875 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | (+) 44942 | 0.006382 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | (-) 44942 | -0.006152 |
| 4 1 1 1 | 7 55 1 3 | 7 165 | (-) 44943 | -0.007008 |
| 4 1 1 1 | 8 55 1 3 | 8 165 | (+) 44944 | 0.007147 |
| 4 1 1 1 | 8 55 1 3 | 8 165 | (-) 44944 | -0.006762 |
| 4 1 1 1 | 10 55 1 3 | 10 165 | (-) 44946 | -0.005300 |
| 4 1 1 1 | 11 55 1 3 | 11 165 | (+) 44947 | 0.004997 |
| 4 1 1 1 | 11 55 1 3 | 11 165 | (-) 44947 | -0.006425 |
| 3 1 2 1 | 14 45 1 2 | 62 100 | (+) 37848 | 0.006082 |
| 3 1 2 1 | 14 45 1 2 | 62 100 | (-) 37848 | -0.006564 |
| 3 1 2 1 | 16 45 1 2 | 64 100 | (+) 37850 | -0.004328 |
| 3 1 2 1 | 16 45 1 2 | 64 100 | (-) 37850 | 0.006222 |
| 3 1 2 1 | 21 45 1 2 | 69 100 | (-) 37855 | 0.004608 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | -0.018238 |
| 3 1 2 1 | 15 46 1 2 | 63 101 | (-) 37959 | -0.006559 |
| 3 1 2 1 | 16 46 1 2 | 64 101 | (-) 37960 | 0.015958 |
| 3 1 2 1 | 17 46 1 2 | 65 101 | (-) 37961 | 0.004437 |
| 3 1 2 1 | 19 46 1 2 | 67 101 | (-) 37963 | -0.006153 |
| 3 1 2 1 | 21 48 1 2 | 69 103 | (-) 38185 | -0.011794 |
| 3 1 2 1 | 22 48 1 2 | 70 103 | (-) 38186 | -0.007755 |
| 3 1 2 1 | 23 48 1 2 | 71 103 | (-) 38187 | 0.010160 |
| 3 1 2 1 | 11 54 1 3 | 59 164 | (+) 44885 | 0.006082 |
| 3 1 2 1 | 11 54 1 3 | 59 164 | (-) 44885 | -0.006564 |
| 3 1 2 1 | 13 54 1 3 | 61 164 | (+) 44887 | -0.004328 |
| 3 1 2 1 | 13 54 1 3 | 61 164 | (-) 44887 | 0.006222 |
| 3 1 2 1 | 18 54 1 3 | 66 164 | (-) 44892 | 0.004608 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | -0.013338 |
| 3 1 2 1 | 12 55 1 3 | 60 165 | (-) 44996 | -0.005210 |
| 3 1 2 1 | 13 55 1 3 | 61 165 | (-) 44997 | 0.011355 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | -0.013338 |
| 2 1 3 1 | 15 46 1 2 | 94 101 | (-) 37990 | -0.005210 |
| 2 1 3 1 | 16 46 1 2 | 95 101 | (+) 37991 | -0.008435 |
| 2 1 3 1 | 16 46 1 2 | 95 101 | (-) 37991 | 0.011355 |
| 2 1 3 1 | 17 46 1 2 | 96 101 | (+) 37992 | -0.005077 |
| 2 1 3 1 | 21 48 1 2 | 100 103 | (-) 38216 | -0.009324 |
| 2 1 3 1 | 22 48 1 2 | 101 103 | (-) 38217 | -0.009375 |
| 2 1 3 1 | 23 48 1 2 | 102 103 | (-) 38218 | 0.008143 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | -0.018238 |
| 2 1 3 1 | 12 55 1 3 | 91 165 | (-) 45027 | -0.006559 |
| 2 1 3 1 | 13 55 1 3 | 92 165 | (-) 45028 | 0.015958 |
| 2 1 3 1 | 14 55 1 3 | 93 165 | (-) 45029 | 0.004437 |
| 2 1 3 1 | 16 55 1 3 | 95 165 | (-) 45031 | -0.006153 |
| 4 2 1 2 | 11 2 1 1 | 11 167 | (+) 45167 | 0.004995 |
| 4 2 1 2 | 11 2 1 1 | 11 167 | (-) 45167 | -0.007387 |
| 4 2 1 2 | 12 2 1 1 | 12 167 | (-) 45168 | 0.005200 |
| 4 2 1 2 | 14 2 1 1 | 14 167 | (-) 45170 | -0.005483 |
| 4 2 1 2 | 15 2 1 1 | 15 167 | (+) 45171 | 0.005261 |
| 4 2 1 2 | 15 2 1 1 | 15 167 | (-) 45171 | -0.005226 |
| 4 2 1 2 | 2 4 2 1 | 18 169 | (-) 45394 | 0.004588 |
| 4 2 1 2 | 1 8 3 1 | 33 173 | (-) 45849 | 0.005454 |
| 4 2 1 2 | 6 8 3 1 | 38 173 | (-) 45854 | 0.005252 |
| 3 2 2 2 | 18 2 1 1 | 66 167 | (-) 45222 | -0.009324 |
| 3 2 2 2 | 19 2 1 1 | 67 167 | (-) 45223 | -0.009375 |
| 3 2 2 2 | 20 2 1 1 | 68 167 | (-) 45224 | 0.008143 |
| 3 2 2 2 | 25 4 1 1 | 73 169 | (+) 45449 | 0.008435 |
| 2 2 3 2 | 18 2 1 1 | 97 167 | (-) 45253 | -0.011794 |
| 2 2 3 2 | 19 2 1 1 | 98 167 | (-) 45254 | -0.007755 |
| 2 2 3 2 | 20 2 1 1 | 99 167 | (-) 45255 | 0.010160 |
| 2 2 3 2 | 1 6 1 1 | 80 171 | (+) 45676 | 0.005077 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9508
Printed all single excitations greater than 0.198828
Printed all double excitations greater than 0.004323
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3929 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6935 %
Double Excitation Contribution (+/-): 0.2522 % / 2.0543 %
||T1||/||T2|| : 6.5081
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 | 80 | | -0.568582 |
| 2 3 | 2 1 | 81 | | -0.364776 |
| 3 2 | 1 1 | 49 | | 0.568582 |
| 3 2 | 2 1 | 50 | | 0.364776 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.051098 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.042711 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.042711 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | (-) 10396 | 0.031146 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9591
Printed all single excitations greater than 0.197680
Printed all double excitations greater than 0.030374
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.5824 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4915 %
Double Excitation Contribution (+/-): 0.2014 % / 1.3070 %
||T1||/||T2|| : 8.0804
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 33 | | 0.969925 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 40 1 1 3 | 149 63 | (-) 10317 | -0.024704 |
| 3 1 1 2 | 1 1 3 1 | 63 94 | (-) 15315 | 0.024704 |
| 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | 0.032213 |
| 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | -0.038760 |
| 4 1 1 1 | 11 13 1 2 | 11 68 | (-) 34277 | -0.027790 |
| 3 1 2 1 | 13 13 1 2 | 61 68 | (-) 34327 | 0.030668 |
| 2 1 3 1 | 13 13 1 2 | 92 68 | (-) 34358 | 0.030668 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.198486
Printed all double excitations greater than 0.024564
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= 0.565677
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.545701 14.849277
2 0.566005 15.401782
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= 0.566005
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.545701 14.849282
2 0.566005 15.401783
Converged root to diff. -0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -112.414256891964826
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.8493 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8430 %
Double Excitation Contribution (+/-): 0.2114 % / 0.9455 %
||T1||/||T2|| : 9.2430
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 | 80 | | 0.555048 |
| 2 3 | 2 1 | 81 | | 0.375544 |
| 3 2 | 1 1 | 49 | | 0.555048 |
| 3 2 | 2 1 | 50 | | 0.375544 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.006498 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.006498 |
| 4 2 2 1 | 9 1 1 1 | 102 1 | (-) 102 | -0.004532 |
| 4 2 2 1 | 4 1 1 3 | 97 63 | (-) 10265 | -0.005927 |
| 4 2 2 1 | 5 1 1 3 | 98 63 | (-) 10266 | -0.004764 |
| 4 2 2 1 | 2 2 1 3 | 95 64 | (-) 10427 | -0.005896 |
| 4 2 2 1 | 4 2 1 3 | 97 64 | (-) 10429 | -0.005267 |
| 1 2 3 1 | 41 1 1 1 | 150 1 | (-) 150 | -0.005689 |
| 1 2 3 1 | 40 1 1 3 | 149 63 | (-) 10317 | -0.009564 |
| 1 2 3 1 | 42 1 1 3 | 151 63 | (-) 10319 | 0.005433 |
| 1 2 3 1 | 40 2 1 3 | 149 64 | (-) 10481 | -0.007704 |
| 1 2 3 1 | 42 2 1 3 | 151 64 | (-) 10483 | 0.005356 |
| 1 2 3 1 | 40 3 1 3 | 149 65 | (-) 10645 | 0.004460 |
| 3 1 1 2 | 1 1 3 1 | 63 94 | (-) 15315 | 0.009564 |
| 3 1 1 2 | 2 1 3 1 | 64 94 | (-) 15316 | 0.007704 |
| 3 1 1 2 | 3 1 3 1 | 65 94 | (-) 15317 | -0.004460 |
| 3 1 1 2 | 1 2 1 1 | 1 95 | (-) 15417 | 0.005689 |
| 3 1 1 2 | 1 3 3 1 | 63 96 | (-) 15643 | -0.005433 |
| 3 1 1 2 | 2 3 3 1 | 64 96 | (-) 15644 | -0.005356 |
| 3 1 1 2 | 2 18 3 1 | 64 111 | (-) 18104 | 0.005896 |
| 3 1 1 2 | 1 20 3 1 | 63 113 | (-) 18431 | -0.005927 |
| 3 1 1 2 | 2 20 3 1 | 64 113 | (-) 18432 | -0.005267 |
| 3 1 1 2 | 1 21 3 1 | 63 114 | (-) 18595 | 0.004764 |
| 3 1 1 2 | 1 25 1 1 | 1 118 | (-) 19189 | -0.004532 |
| 4 1 1 1 | 8 46 1 2 | 8 101 | (+) 37904 | 0.006111 |
| 4 1 1 1 | 8 46 1 2 | 8 101 | (-) 37904 | -0.007754 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | (+) 37905 | 0.006321 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | (-) 37905 | -0.006087 |
| 4 1 1 1 | 10 46 1 2 | 10 101 | (-) 37906 | 0.006961 |
| 4 1 1 1 | 11 46 1 2 | 11 101 | (+) 37907 | 0.007110 |
| 4 1 1 1 | 11 46 1 2 | 11 101 | (-) 37907 | -0.006721 |
| 4 1 1 1 | 13 46 1 2 | 13 101 | (-) 37909 | -0.005260 |
| 4 1 1 1 | 14 46 1 2 | 14 101 | (+) 37910 | 0.004978 |
| 4 1 1 1 | 14 46 1 2 | 14 101 | (-) 37910 | -0.006402 |
| 4 1 1 1 | 14 48 1 2 | 14 103 | (+) 38130 | 0.004963 |
| 4 1 1 1 | 14 48 1 2 | 14 103 | (-) 38130 | -0.007333 |
| 4 1 1 1 | 15 48 1 2 | 15 103 | (-) 38131 | 0.005179 |
| 4 1 1 1 | 1 48 2 2 | 17 103 | (-) 38133 | 0.005450 |
| 4 1 1 1 | 2 48 2 2 | 18 103 | (+) 38134 | 0.005241 |
| 4 1 1 1 | 2 48 2 2 | 18 103 | (-) 38134 | -0.005200 |
| 4 1 1 1 | 5 50 2 2 | 21 105 | (-) 38357 | 0.004559 |
| 4 1 1 1 | 4 54 3 2 | 36 109 | (-) 38812 | 0.005434 |
| 4 1 1 1 | 9 54 3 2 | 41 109 | (-) 38817 | 0.005242 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | (+) 44941 | 0.006111 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | (-) 44941 | -0.007754 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | (+) 44942 | 0.006321 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | (-) 44942 | -0.006087 |
| 4 1 1 1 | 7 55 1 3 | 7 165 | (-) 44943 | -0.006961 |
| 4 1 1 1 | 8 55 1 3 | 8 165 | (+) 44944 | 0.007110 |
| 4 1 1 1 | 8 55 1 3 | 8 165 | (-) 44944 | -0.006721 |
| 4 1 1 1 | 10 55 1 3 | 10 165 | (-) 44946 | -0.005260 |
| 4 1 1 1 | 11 55 1 3 | 11 165 | (+) 44947 | 0.004978 |
| 4 1 1 1 | 11 55 1 3 | 11 165 | (-) 44947 | -0.006402 |
| 3 1 2 1 | 14 45 1 2 | 62 100 | (+) 37848 | 0.005991 |
| 3 1 2 1 | 14 45 1 2 | 62 100 | (-) 37848 | -0.006489 |
| 3 1 2 1 | 16 45 1 2 | 64 100 | (-) 37850 | 0.006161 |
| 3 1 2 1 | 21 45 1 2 | 69 100 | (-) 37855 | 0.004592 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | -0.018054 |
| 3 1 2 1 | 15 46 1 2 | 63 101 | (-) 37959 | -0.006513 |
| 3 1 2 1 | 16 46 1 2 | 64 101 | (-) 37960 | 0.015876 |
| 3 1 2 1 | 17 46 1 2 | 65 101 | (-) 37961 | 0.004427 |
| 3 1 2 1 | 19 46 1 2 | 67 101 | (-) 37963 | -0.006141 |
| 3 1 2 1 | 21 48 1 2 | 69 103 | (-) 38185 | -0.011695 |
| 3 1 2 1 | 22 48 1 2 | 70 103 | (-) 38186 | -0.007698 |
| 3 1 2 1 | 23 48 1 2 | 71 103 | (-) 38187 | 0.010118 |
| 3 1 2 1 | 11 54 1 3 | 59 164 | (+) 44885 | 0.005991 |
| 3 1 2 1 | 11 54 1 3 | 59 164 | (-) 44885 | -0.006489 |
| 3 1 2 1 | 13 54 1 3 | 61 164 | (-) 44887 | 0.006161 |
| 3 1 2 1 | 18 54 1 3 | 66 164 | (-) 44892 | 0.004592 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | -0.013179 |
| 3 1 2 1 | 12 55 1 3 | 60 165 | (-) 44996 | -0.005168 |
| 3 1 2 1 | 13 55 1 3 | 61 165 | (-) 44997 | 0.011288 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | -0.013179 |
| 2 1 3 1 | 15 46 1 2 | 94 101 | (-) 37990 | -0.005168 |
| 2 1 3 1 | 16 46 1 2 | 95 101 | (+) 37991 | -0.008380 |
| 2 1 3 1 | 16 46 1 2 | 95 101 | (-) 37991 | 0.011288 |
| 2 1 3 1 | 17 46 1 2 | 96 101 | (+) 37992 | -0.005052 |
| 2 1 3 1 | 21 48 1 2 | 100 103 | (-) 38216 | -0.009236 |
| 2 1 3 1 | 22 48 1 2 | 101 103 | (-) 38217 | -0.009304 |
| 2 1 3 1 | 23 48 1 2 | 102 103 | (-) 38218 | 0.008107 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | -0.018054 |
| 2 1 3 1 | 12 55 1 3 | 91 165 | (-) 45027 | -0.006513 |
| 2 1 3 1 | 13 55 1 3 | 92 165 | (-) 45028 | 0.015876 |
| 2 1 3 1 | 14 55 1 3 | 93 165 | (-) 45029 | 0.004427 |
| 2 1 3 1 | 16 55 1 3 | 95 165 | (-) 45031 | -0.006141 |
| 4 2 1 2 | 11 2 1 1 | 11 167 | (+) 45167 | 0.004963 |
| 4 2 1 2 | 11 2 1 1 | 11 167 | (-) 45167 | -0.007333 |
| 4 2 1 2 | 12 2 1 1 | 12 167 | (-) 45168 | 0.005179 |
| 4 2 1 2 | 14 2 1 1 | 14 167 | (-) 45170 | -0.005450 |
| 4 2 1 2 | 15 2 1 1 | 15 167 | (+) 45171 | 0.005241 |
| 4 2 1 2 | 15 2 1 1 | 15 167 | (-) 45171 | -0.005200 |
| 4 2 1 2 | 2 4 2 1 | 18 169 | (-) 45394 | 0.004559 |
| 4 2 1 2 | 1 8 3 1 | 33 173 | (-) 45849 | 0.005434 |
| 4 2 1 2 | 6 8 3 1 | 38 173 | (-) 45854 | 0.005242 |
| 3 2 2 2 | 18 2 1 1 | 66 167 | (-) 45222 | -0.009236 |
| 3 2 2 2 | 19 2 1 1 | 67 167 | (-) 45223 | -0.009304 |
| 3 2 2 2 | 20 2 1 1 | 68 167 | (-) 45224 | 0.008107 |
| 3 2 2 2 | 25 4 1 1 | 73 169 | (+) 45449 | 0.008380 |
| 2 2 3 2 | 18 2 1 1 | 97 167 | (-) 45253 | -0.011695 |
| 2 2 3 2 | 19 2 1 1 | 98 167 | (-) 45254 | -0.007698 |
| 2 2 3 2 | 20 2 1 1 | 99 167 | (-) 45255 | 0.010118 |
| 2 2 3 2 | 1 6 1 1 | 80 171 | (+) 45676 | 0.005052 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9508
Printed all single excitations greater than 0.198840
Printed all double excitations greater than 0.004302
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4018 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7341 %
Double Excitation Contribution (+/-): 0.2495 % / 2.0164 %
||T1||/||T2|| : 6.5675
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 | 80 | | -0.568655 |
| 2 3 | 2 1 | 81 | | -0.364978 |
| 3 2 | 1 1 | 49 | | 0.568655 |
| 3 2 | 2 1 | 50 | | 0.364978 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.050106 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.042094 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.042094 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | (-) 10396 | 0.030797 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9592
Printed all single excitations greater than 0.197721
Printed all double excitations greater than 0.030106
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.545701
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.545714 14.849644
Converged root to diff. -0.000013 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -112.434547603027028
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.8496 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8441 %
Double Excitation Contribution (+/-): 0.2112 % / 0.9447 %
||T1||/||T2|| : 9.2475
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 | 80 | | 0.555049 |
| 2 3 | 2 1 | 81 | | 0.375555 |
| 3 2 | 1 1 | 49 | | 0.555049 |
| 3 2 | 2 1 | 50 | | 0.375555 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.006493 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.006493 |
| 4 2 2 1 | 9 1 1 1 | 102 1 | (-) 102 | -0.004531 |
| 4 2 2 1 | 4 1 1 3 | 97 63 | (-) 10265 | -0.005925 |
| 4 2 2 1 | 5 1 1 3 | 98 63 | (-) 10266 | -0.004762 |
| 4 2 2 1 | 2 2 1 3 | 95 64 | (-) 10427 | -0.005893 |
| 4 2 2 1 | 4 2 1 3 | 97 64 | (-) 10429 | -0.005265 |
| 1 2 3 1 | 41 1 1 1 | 150 1 | (-) 150 | -0.005687 |
| 1 2 3 1 | 40 1 1 3 | 149 63 | (-) 10317 | -0.009559 |
| 1 2 3 1 | 42 1 1 3 | 151 63 | (-) 10319 | 0.005433 |
| 1 2 3 1 | 40 2 1 3 | 149 64 | (-) 10481 | -0.007701 |
| 1 2 3 1 | 42 2 1 3 | 151 64 | (-) 10483 | 0.005355 |
| 1 2 3 1 | 40 3 1 3 | 149 65 | (-) 10645 | 0.004459 |
| 3 1 1 2 | 1 1 3 1 | 63 94 | (-) 15315 | 0.009559 |
| 3 1 1 2 | 2 1 3 1 | 64 94 | (-) 15316 | 0.007701 |
| 3 1 1 2 | 3 1 3 1 | 65 94 | (-) 15317 | -0.004459 |
| 3 1 1 2 | 1 2 1 1 | 1 95 | (-) 15417 | 0.005687 |
| 3 1 1 2 | 1 3 3 1 | 63 96 | (-) 15643 | -0.005433 |
| 3 1 1 2 | 2 3 3 1 | 64 96 | (-) 15644 | -0.005355 |
| 3 1 1 2 | 2 18 3 1 | 64 111 | (-) 18104 | 0.005893 |
| 3 1 1 2 | 1 20 3 1 | 63 113 | (-) 18431 | -0.005925 |
| 3 1 1 2 | 2 20 3 1 | 64 113 | (-) 18432 | -0.005265 |
| 3 1 1 2 | 1 21 3 1 | 63 114 | (-) 18595 | 0.004762 |
| 3 1 1 2 | 1 25 1 1 | 1 118 | (-) 19189 | -0.004531 |
| 4 1 1 1 | 8 46 1 2 | 8 101 | (+) 37904 | 0.006104 |
| 4 1 1 1 | 8 46 1 2 | 8 101 | (-) 37904 | -0.007744 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | (+) 37905 | 0.006316 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | (-) 37905 | -0.006082 |
| 4 1 1 1 | 10 46 1 2 | 10 101 | (-) 37906 | 0.006958 |
| 4 1 1 1 | 11 46 1 2 | 11 101 | (+) 37907 | 0.007107 |
| 4 1 1 1 | 11 46 1 2 | 11 101 | (-) 37907 | -0.006717 |
| 4 1 1 1 | 13 46 1 2 | 13 101 | (-) 37909 | -0.005256 |
| 4 1 1 1 | 14 46 1 2 | 14 101 | (+) 37910 | 0.004976 |
| 4 1 1 1 | 14 46 1 2 | 14 101 | (-) 37910 | -0.006399 |
| 4 1 1 1 | 14 48 1 2 | 14 103 | (+) 38130 | 0.004960 |
| 4 1 1 1 | 14 48 1 2 | 14 103 | (-) 38130 | -0.007328 |
| 4 1 1 1 | 15 48 1 2 | 15 103 | (-) 38131 | 0.005178 |
| 4 1 1 1 | 1 48 2 2 | 17 103 | (-) 38133 | 0.005449 |
| 4 1 1 1 | 2 48 2 2 | 18 103 | (+) 38134 | 0.005240 |
| 4 1 1 1 | 2 48 2 2 | 18 103 | (-) 38134 | -0.005198 |
| 4 1 1 1 | 5 50 2 2 | 21 105 | (-) 38357 | 0.004557 |
| 4 1 1 1 | 4 54 3 2 | 36 109 | (-) 38812 | 0.005434 |
| 4 1 1 1 | 9 54 3 2 | 41 109 | (-) 38817 | 0.005240 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | (+) 44941 | 0.006104 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | (-) 44941 | -0.007744 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | (+) 44942 | 0.006316 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | (-) 44942 | -0.006082 |
| 4 1 1 1 | 7 55 1 3 | 7 165 | (-) 44943 | -0.006958 |
| 4 1 1 1 | 8 55 1 3 | 8 165 | (+) 44944 | 0.007107 |
| 4 1 1 1 | 8 55 1 3 | 8 165 | (-) 44944 | -0.006717 |
| 4 1 1 1 | 10 55 1 3 | 10 165 | (-) 44946 | -0.005256 |
| 4 1 1 1 | 11 55 1 3 | 11 165 | (+) 44947 | 0.004976 |
| 4 1 1 1 | 11 55 1 3 | 11 165 | (-) 44947 | -0.006399 |
| 3 1 2 1 | 14 45 1 2 | 62 100 | (+) 37848 | 0.005982 |
| 3 1 2 1 | 14 45 1 2 | 62 100 | (-) 37848 | -0.006480 |
| 3 1 2 1 | 16 45 1 2 | 64 100 | (-) 37850 | 0.006153 |
| 3 1 2 1 | 21 45 1 2 | 69 100 | (-) 37855 | 0.004589 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | -0.018037 |
| 3 1 2 1 | 15 46 1 2 | 63 101 | (-) 37959 | -0.006512 |
| 3 1 2 1 | 16 46 1 2 | 64 101 | (-) 37960 | 0.015868 |
| 3 1 2 1 | 17 46 1 2 | 65 101 | (-) 37961 | 0.004428 |
| 3 1 2 1 | 19 46 1 2 | 67 101 | (-) 37963 | -0.006139 |
| 3 1 2 1 | 21 48 1 2 | 69 103 | (-) 38185 | -0.011690 |
| 3 1 2 1 | 22 48 1 2 | 70 103 | (-) 38186 | -0.007693 |
| 3 1 2 1 | 23 48 1 2 | 71 103 | (-) 38187 | 0.010115 |
| 3 1 2 1 | 11 54 1 3 | 59 164 | (+) 44885 | 0.005982 |
| 3 1 2 1 | 11 54 1 3 | 59 164 | (-) 44885 | -0.006480 |
| 3 1 2 1 | 13 54 1 3 | 61 164 | (-) 44887 | 0.006153 |
| 3 1 2 1 | 18 54 1 3 | 66 164 | (-) 44892 | 0.004589 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | -0.013164 |
| 3 1 2 1 | 12 55 1 3 | 60 165 | (-) 44996 | -0.005168 |
| 3 1 2 1 | 13 55 1 3 | 61 165 | (-) 44997 | 0.011281 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | -0.013164 |
| 2 1 3 1 | 15 46 1 2 | 94 101 | (-) 37990 | -0.005168 |
| 2 1 3 1 | 16 46 1 2 | 95 101 | (+) 37991 | -0.008370 |
| 2 1 3 1 | 16 46 1 2 | 95 101 | (-) 37991 | 0.011281 |
| 2 1 3 1 | 17 46 1 2 | 96 101 | (+) 37992 | -0.005047 |
| 2 1 3 1 | 21 48 1 2 | 100 103 | (-) 38216 | -0.009232 |
| 2 1 3 1 | 22 48 1 2 | 101 103 | (-) 38217 | -0.009299 |
| 2 1 3 1 | 23 48 1 2 | 102 103 | (-) 38218 | 0.008105 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | -0.018037 |
| 2 1 3 1 | 12 55 1 3 | 91 165 | (-) 45027 | -0.006512 |
| 2 1 3 1 | 13 55 1 3 | 92 165 | (-) 45028 | 0.015868 |
| 2 1 3 1 | 14 55 1 3 | 93 165 | (-) 45029 | 0.004428 |
| 2 1 3 1 | 16 55 1 3 | 95 165 | (-) 45031 | -0.006139 |
| 4 2 1 2 | 11 2 1 1 | 11 167 | (+) 45167 | 0.004960 |
| 4 2 1 2 | 11 2 1 1 | 11 167 | (-) 45167 | -0.007328 |
| 4 2 1 2 | 12 2 1 1 | 12 167 | (-) 45168 | 0.005178 |
| 4 2 1 2 | 14 2 1 1 | 14 167 | (-) 45170 | -0.005449 |
| 4 2 1 2 | 15 2 1 1 | 15 167 | (+) 45171 | 0.005240 |
| 4 2 1 2 | 15 2 1 1 | 15 167 | (-) 45171 | -0.005198 |
| 4 2 1 2 | 2 4 2 1 | 18 169 | (-) 45394 | 0.004557 |
| 4 2 1 2 | 1 8 3 1 | 33 173 | (-) 45849 | 0.005434 |
| 4 2 1 2 | 6 8 3 1 | 38 173 | (-) 45854 | 0.005240 |
| 3 2 2 2 | 18 2 1 1 | 66 167 | (-) 45222 | -0.009232 |
| 3 2 2 2 | 19 2 1 1 | 67 167 | (-) 45223 | -0.009299 |
| 3 2 2 2 | 20 2 1 1 | 68 167 | (-) 45224 | 0.008105 |
| 3 2 2 2 | 25 4 1 1 | 73 169 | (+) 45449 | 0.008370 |
| 2 2 3 2 | 18 2 1 1 | 97 167 | (-) 45253 | -0.011690 |
| 2 2 3 2 | 19 2 1 1 | 98 167 | (-) 45254 | -0.007693 |
| 2 2 3 2 | 20 2 1 1 | 99 167 | (-) 45255 | 0.010115 |
| 2 2 3 2 | 1 6 1 1 | 80 171 | (+) 45676 | 0.005047 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9508
Printed all single excitations greater than 0.198841
Printed all double excitations greater than 0.004300
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -112.6080984125
Total MP2 energy: -112.9601479532
Total CC2 energy: -112.9629862769
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4599927 | 12.51704 | 100956.722 | 96.24 |
| ^1A1 | 2 | 0.5014588 | 13.64539 | 110057.482 | 97.26 |
| ^1A1 | 3 | 0.6432382 | 17.50340 | 141174.468 | 95.89 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4293817 | 11.68407 | 94238.394 | 99.21 |
| ^3A1 | 2 | 0.4651500 | 12.65737 | 102088.614 | 99.14 |
| ^3A1 | 3 | 0.5222104 | 14.21007 | 114611.943 | 99.27 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.4006372 | 10.90189 | 87929.706 | 96.48 |
| ^1B1 | 2 | 0.5257443 | 14.30623 | 115387.545 | 96.91 |
| ^1B1 | 3 | 0.6133734 | 16.69074 | 134619.909 | 94.89 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3141030 | 8.54718 | 68937.630 | 99.42 |
| ^3B1 | 2 | 0.5022060 | 13.66572 | 110221.471 | 99.10 |
| ^3B1 | 3 | 0.5707684 | 15.53140 | 125269.184 | 98.51 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.4006372 | 10.90189 | 87929.706 | 96.48 |
| ^1B2 | 2 | 0.5257443 | 14.30623 | 115387.545 | 96.91 |
| ^1B2 | 3 | 0.6133734 | 16.69074 | 134619.909 | 94.89 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3141030 | 8.54718 | 68937.630 | 99.42 |
| ^3B2 | 2 | 0.5022060 | 13.66572 | 110221.471 | 99.10 |
| ^3B2 | 3 | 0.5707684 | 15.53140 | 125269.184 | 98.51 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5810557 | 15.81133 | 127526.974 | 97.14 |
| ^1A2 | 2 | 0.5898248 | 16.04995 | 129451.581 | 96.72 |
| ^1A2 | 3 | 0.7375013 | 20.06843 | 161862.834 | 96.26 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5522402 | 15.02722 | 121202.716 | 99.20 |
| ^3A2 | 2 | 0.5806305 | 15.79976 | 127433.673 | 98.99 |
| ^3A2 | 3 | 0.7281433 | 19.81379 | 159808.983 | 99.20 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.5029935996
2 ^1A1 -112.4615274852
3 ^1A1 -112.3197480676
1 ^3A1 -112.5336045578
2 ^3A1 -112.4978363239
3 ^3A1 -112.4407758339
1 ^1B1 -112.5623490518
2 ^1B1 -112.4372419352
3 ^1B1 -112.3496128321
1 ^3B1 -112.6488833208
2 ^3B1 -112.4607802985
3 ^3B1 -112.3922178740
1 ^1B2 -112.5623490518
2 ^1B2 -112.4372419352
3 ^1B2 -112.3496128321
1 ^3B2 -112.6488833208
2 ^3B2 -112.4607802985
3 ^3B2 -112.3922178740
1 ^1A2 -112.3819306232
2 ^1A2 -112.3731614695
3 ^1A2 -112.2254849314
1 ^3A2 -112.4107460625
2 ^3A2 -112.3823557331
3 ^3A2 -112.2348429685
Total SCF energy: -112.6080984125
Total RSTAR energy: -112.9629862769
Total CCSD energy: -112.9667994456
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4588659 | 12.48638 | 100709.433 | 94.76 |
| ^1A1 | 2 | 0.4982142 | 13.55710 | 109345.388 | 95.73 |
| ^1A1 | 3 | 0.6433313 | 17.50594 | 141194.909 | 94.57 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4286906 | 11.66526 | 94086.710 | 98.93 |
| ^3A1 | 2 | 0.4644282 | 12.63774 | 101930.217 | 98.88 |
| ^3A1 | 3 | 0.5146702 | 14.00489 | 112957.050 | 99.11 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3971836 | 10.80792 | 87171.727 | 94.78 |
| ^1B1 | 2 | 0.5247533 | 14.27926 | 115170.031 | 95.72 |
| ^1B1 | 3 | 0.6169901 | 16.78915 | 135413.664 | 93.91 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3131042 | 8.52000 | 68718.433 | 99.18 |
| ^3B1 | 2 | 0.4996889 | 13.59723 | 109669.042 | 98.72 |
| ^3B1 | 3 | 0.5728609 | 15.58834 | 125728.437 | 98.47 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3971836 | 10.80792 | 87171.727 | 94.78 |
| ^1B2 | 2 | 0.5247533 | 14.27926 | 115170.031 | 95.72 |
| ^1B2 | 3 | 0.6169901 | 16.78915 | 135413.664 | 93.91 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3131042 | 8.52000 | 68718.433 | 99.18 |
| ^3B2 | 2 | 0.4996889 | 13.59723 | 109669.042 | 98.72 |
| ^3B2 | 3 | 0.5728609 | 15.58834 | 125728.437 | 98.47 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5756788 | 15.66502 | 126346.887 | 96.27 |
| ^1A2 | 2 | 0.5790912 | 15.75787 | 127095.820 | 93.99 |
| ^1A2 | 3 | 0.7298853 | 19.86119 | 160191.308 | 92.61 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5462105 | 14.86314 | 119879.342 | 99.04 |
| ^3A2 | 2 | 0.5694563 | 15.49569 | 124981.215 | 98.30 |
| ^3A2 | 3 | 0.7231507 | 19.67793 | 158713.226 | 98.77 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.5079334997
2 ^1A1 -112.4685851961
3 ^1A1 -112.3234680995
1 ^3A1 -112.5381088489
2 ^3A1 -112.5023712015
3 ^3A1 -112.4521292526
1 ^1B1 -112.5696158276
2 ^1B1 -112.4420461702
3 ^1B1 -112.3498093896
1 ^3B1 -112.6536952236
2 ^3B1 -112.4671105174
3 ^3B1 -112.3939385301
1 ^1B2 -112.5696158276
2 ^1B2 -112.4420461702
3 ^1B2 -112.3498093896
1 ^3B2 -112.6536952236
2 ^3B2 -112.4671105174
3 ^3B2 -112.3939385301
1 ^1A2 -112.3911206663
2 ^1A2 -112.3877082757
3 ^1A2 -112.2369141358
1 ^3A2 -112.4205889692
2 ^3A2 -112.3973431246
3 ^3A2 -112.2436487704
Total SCF energy: -112.6080984125
Total RSTAR energy: -112.9667994456
Total CC3 energy: -112.9802620129
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4541718 | 12.35864 | 99679.186 | 93.55 |
| ^1A1 | 2 | 0.4945032 | 13.45612 | 108530.896 | 94.99 |
| ^1A1 | 3 | 0.6388020 | 17.38269 | 140200.843 | 93.22 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4248638 | 11.56113 | 93246.832 | 98.68 |
| ^3A1 | 2 | 0.4614048 | 12.55546 | 101266.655 | 98.64 |
| ^3A1 | 3 | 0.5148838 | 14.01070 | 113003.937 | 98.94 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3942431 | 10.72790 | 86526.368 | 93.73 |
| ^1B1 | 2 | 0.5212513 | 14.18397 | 114401.432 | 94.76 |
| ^1B1 | 3 | 0.6141483 | 16.71182 | 134789.965 | 91.55 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3118154 | 8.48493 | 68435.573 | 99.03 |
| ^3B1 | 2 | 0.4963000 | 13.50501 | 108925.267 | 98.44 |
| ^3B1 | 3 | 0.5716454 | 15.55526 | 125461.656 | 97.92 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3942431 | 10.72790 | 86526.368 | 93.73 |
| ^1B2 | 2 | 0.5212513 | 14.18397 | 114401.432 | 94.76 |
| ^1B2 | 3 | 0.6141483 | 16.71182 | 134789.965 | 91.55 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3118154 | 8.48493 | 68435.573 | 99.03 |
| ^3B2 | 2 | 0.4963000 | 13.50501 | 108925.267 | 98.44 |
| ^3B2 | 3 | 0.5716454 | 15.55526 | 125461.656 | 97.92 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5736559 | 15.60997 | 125902.913 | 95.50 |
| ^1A2 | 2 | 0.5757074 | 15.66580 | 126353.177 | 92.16 |
| ^1A2 | 3 | 0.7223516 | 19.65619 | 158537.841 | 86.56 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5457144 | 14.84964 | 119770.468 | 98.84 |
| ^3A2 | 2 | 0.5660051 | 15.40178 | 124223.764 | 97.73 |
| ^3A2 | 3 | 0.7196392 | 19.58238 | 157942.540 | 98.49 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.5260902191
2 ^1A1 -112.4857588625
3 ^1A1 -112.3414599644
1 ^3A1 -112.5553981805
2 ^3A1 -112.5188571797
3 ^3A1 -112.4653781883
1 ^1B1 -112.5860188672
2 ^1B1 -112.4590107308
3 ^1B1 -112.3661137392
1 ^3B1 -112.6684465958
2 ^3B1 -112.4839619766
3 ^3B1 -112.4086166404
1 ^1B2 -112.5860188672
2 ^1B2 -112.4590107308
3 ^1B2 -112.3661137392
1 ^3B2 -112.6684465958
2 ^3B2 -112.4839619766
3 ^3B2 -112.4086166404
1 ^1A2 -112.4066061276
2 ^1A2 -112.4045545741
3 ^1A2 -112.2579104545
1 ^3A2 -112.4345476030
2 ^3A2 -112.4142568920
3 ^3A2 -112.2606228413
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 43487.543 10916.267
Date and time (Linux) : Wed Jan 22 18:17:08 2020
Host name : nazare081.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 12 hours 4 minutes 58 seconds
Total wall time used in DALTON: 3 hours 1 minute 59 seconds
Date and time (Linux) : Wed Jan 22 18:17:08 2020
Host name : nazare081.cluster
Reference in New Issue Copy Permalink