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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 09:42:02 2020
Host name : nazare014.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/BF/QZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**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=5.0 Atoms=1
B 0.0000000 0.0000000000 0.000
Charge=9.0 Atoms=1
F 0.00000000 0.0000000000 2.100
*******************************************************************
*********** 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: 5.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 5 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
Atomic type no. 2
--------------------
Nuclear charge: 9.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 9 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: C(oo,v)
Symmetry Independent Centres
----------------------------
9 : 0.00000000 0.00000000 0.77045339 Isotope 1
5 : 0.00000000 0.00000000 -1.32954661 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
---------------
B 11.009305
F 18.998403
Total mass: 30.007708 amu
Natural abundance: 80.100 %
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
----------------------------------------------------------------------
B 1 5.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
F 1 9.0000 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
B : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.3295466052
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.7704533948
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 B z 3
2 F z 6
Symmetry B1 ( 2)
3 B x 1
4 F x 4
Symmetry B2 ( 3)
5 B y 2
6 F y 5
Interatomic separations (in Angstrom):
--------------------------------------
B F
------ ------
B : 0.000000
F : 1.111272 0.000000
Max interatomic separation is 1.1113 Angstrom ( 2.1000 Bohr)
between atoms 2 and 1, "F " and "B ".
Min YX interatomic separation is 1.1113 Angstrom ( 2.1000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F B 1.111272
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 8.607659 0.000000 1.000000 0.000000
IC 8.607659 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 58712.72 MHz ( 1.958445 cm-1)
@ Nuclear repulsion energy : 21.428571428571 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 60 32 32 16
Symmetry A1 ( 1)
1 B s 1
2 B s 2
3 B s 3
4 B s 4
5 B s 5
6 B pz 8
7 B pz 11
8 B pz 14
9 B pz 17
10 B dxx 18
11 B dyy 21
12 B dzz 23
13 B dxx 24
14 B dyy 27
15 B dzz 29
16 B dxx 30
17 B dyy 33
18 B dzz 35
19 B fxxz 38
20 B fyyz 43
21 B fzzz 45
22 B fxxz 48
23 B fyyz 53
24 B fzzz 55
25 B g500 56
26 B g500 59
27 B g500 61
28 B g500 66
29 B g500 68
30 B g500 70
31 F s 71
32 F s 72
33 F s 73
34 F s 74
35 F s 75
36 F pz 78
37 F pz 81
38 F pz 84
39 F pz 87
40 F dxx 88
41 F dyy 91
42 F dzz 93
43 F dxx 94
44 F dyy 97
45 F dzz 99
46 F dxx 100
47 F dyy 103
48 F dzz 105
49 F fxxz 108
50 F fyyz 113
51 F fzzz 115
52 F fxxz 118
53 F fyyz 123
54 F fzzz 125
55 F g500 126
56 F g500 129
57 F g500 131
58 F g500 136
59 F g500 138
60 F g500 140
Symmetry B1 ( 2)
61 B px 6
62 B px 9
63 B px 12
64 B px 15
65 B dxz 20
66 B dxz 26
67 B dxz 32
68 B fxxx 36
69 B fxyy 39
70 B fxzz 41
71 B fxxx 46
72 B fxyy 49
73 B fxzz 51
74 B g500 58
75 B g500 63
76 B g500 65
77 F px 76
78 F px 79
79 F px 82
80 F px 85
81 F dxz 90
82 F dxz 96
83 F dxz 102
84 F fxxx 106
85 F fxyy 109
86 F fxzz 111
87 F fxxx 116
88 F fxyy 119
89 F fxzz 121
90 F g500 128
91 F g500 133
92 F g500 135
Symmetry B2 ( 3)
93 B py 7
94 B py 10
95 B py 13
96 B py 16
97 B dyz 22
98 B dyz 28
99 B dyz 34
100 B fxxy 37
101 B fyyy 42
102 B fyzz 44
103 B fxxy 47
104 B fyyy 52
105 B fyzz 54
106 B g500 60
107 B g500 67
108 B g500 69
109 F py 77
110 F py 80
111 F py 83
112 F py 86
113 F dyz 92
114 F dyz 98
115 F dyz 104
116 F fxxy 107
117 F fyyy 112
118 F fyzz 114
119 F fxxy 117
120 F fyyy 122
121 F fyzz 124
122 F g500 130
123 F g500 137
124 F g500 139
Symmetry A2 ( 4)
125 B dxy 19
126 B dxy 25
127 B dxy 31
128 B fxyz 40
129 B fxyz 50
130 B g500 57
131 B g500 62
132 B g500 64
133 F dxy 89
134 F dxy 95
135 F dxy 101
136 F fxyz 110
137 F fxyz 120
138 F g500 127
139 F g500 132
140 F g500 134
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
au Debye C m (/(10**-30)
z 0.28634753 0.72782277 2.42775544
Time used in DERHAM is 0.12 seconds
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 11673137 ( 24.0% )
HERMIT - Megabytes written: 133.668
Time used in TWOINT is 4.27 seconds
Total CPU time used in HERMIT: 4.59 seconds
Total wall time used in HERMIT: 1.16 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 6 2 2 0
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-26.385885 -7.715483 -1.764054 -0.793330 -0.377956
-0.148392
Huckel EWMO eigenvalues for symmetry : 2
-0.784747 -0.255153
Huckel EWMO eigenvalues for symmetry : 3
-0.784747 -0.255153
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Jan 22 09:42:03 2020
Host name : nazare014.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
-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 1.14 seconds
WALL time used in FORMSUP is 0.56 seconds
@ 1 -123.882887404 2.41D+00 -1.24D+02 5 1 1 0
Virial theorem: -V/T = 1.997056
@ MULPOP B 0.17; F -0.17;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -124.123767198 5.22D-01 -2.41D-01 5 1 1 0
Virial theorem: -V/T = 1.992572
@ MULPOP B -0.00; F 0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -124.138613262 1.37D-01 -1.48D-02 5 1 1 0
Virial theorem: -V/T = 1.997005
@ MULPOP B -0.04; F 0.04;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -124.140179997 6.32D-02 -1.57D-03 5 1 1 0
Virial theorem: -V/T = 1.995335
@ MULPOP B -0.03; F 0.03;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -124.140400195 1.39D-02 -2.20D-04 5 1 1 0
Virial theorem: -V/T = 1.996112
@ MULPOP B -0.03; F 0.03;
-----------------------------------------------------------------------------
@ 6 -124.140418793 2.19D-03 -1.86D-05 5 1 1 0
Virial theorem: -V/T = 1.995992
@ MULPOP B -0.02; F 0.02;
-----------------------------------------------------------------------------
@ 7 -124.140419226 1.69D-04 -4.34D-07 5 1 1 0
Virial theorem: -V/T = 1.996006
@ MULPOP B -0.02; F 0.02;
-----------------------------------------------------------------------------
@ 8 -124.140419229 2.23D-05 -2.67D-09 5 1 1 0
Virial theorem: -V/T = 1.996006
@ MULPOP B -0.02; F 0.02;
-----------------------------------------------------------------------------
@ 9 -124.140419229 2.67D-06 -5.19D-11 5 1 1 0
Virial theorem: -V/T = 1.996006
@ MULPOP B -0.02; F 0.02;
-----------------------------------------------------------------------------
@ 10 -124.140419229 8.22D-07 -1.56D-12 5 1 1 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -124.140419229173 8.22D-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 -26.41086947 -7.66997823 -1.78631571 -0.91846587 -0.38630319
0.11329729 0.15927900 0.35657001 0.37413716 0.46904648
0.54831600 0.63253493 0.91892049 1.06060548 1.18553282
1.19287876 1.20652733 1.37220806 1.46783694 1.95809005
1.99652579 2.19579127 2.41554283 2.42978104 2.74280384
2 B1 -0.80934106 0.09374685 0.24421864 0.44929551 0.64476017
0.74920250 1.20296204 1.21975018 1.47152243 1.52957766
2.08969996 2.50253520 2.81692004 3.33735853 3.80672234
3.94573338 4.08321724 4.61277460 4.78164881 5.07010427
5.32772655
3 B2 -0.80934106 0.09374685 0.24421864 0.44929551 0.64476017
0.74920250 1.20296204 1.21975018 1.47152243 1.52957766
2.08969996 2.50253520 2.81692004 3.33735853 3.80672234
3.94573338 4.08321724 4.61277460 4.78164881 5.07010427
5.32772655
4 A2 0.37413716 1.06060548 1.19287876 1.95809005 2.41554283
3.40077404 3.72237954 3.84593732 5.05754552 5.45903933
5.88582287 11.84036257 12.26909396 14.91734627 15.74572422
31.45066440
E(LUMO) : 0.09374685 au (symmetry 3)
- E(HOMO) : -0.38630319 au (symmetry 1)
------------------------------------------
gap : 0.48005004 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 2.321 0.858
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -124.140419229173
@ Nuclear repulsion: 21.428571428571
@ Electronic energy: -145.568990657744
@ Final gradient norm: 0.000000821937
Date and time (Linux) : Wed Jan 22 09:42:04 2020
Host name : nazare014.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 B :s 0.0000 1.0018 -0.0193 -0.0078 -0.0031 0.0999 0.1116
2 B :s 0.0002 0.0145 0.3144 0.4696 0.7208 0.6087 0.7712
3 B :s -0.0012 -0.0064 0.0225 0.0872 -0.1112 3.5101 3.6721
4 B :s 0.0004 0.0011 -0.1643 -0.2649 0.1496 -2.8865 -4.9759
5 B :s -0.0000 -0.0045 -0.0846 -0.1544 0.2823 -6.7182 -5.3775
6 B :pz 0.0005 0.0305 0.3250 0.4415 -0.5929 -0.2404 -0.0833
7 B :pz -0.0015 -0.0184 -0.0174 0.0285 0.0027 -0.1875 0.6756
8 B :pz 0.0003 -0.0159 -0.1556 -0.2505 0.0715 2.1306 -3.1524
9 B :pz -0.0001 -0.0078 -0.0808 -0.1178 0.0917 -0.9522 1.5551
10 B :dxx 0.0000 -0.0007 -0.0073 -0.0090 0.0078 -0.1381 -0.1557
11 B :dyy 0.0000 -0.0007 -0.0073 -0.0090 0.0078 -0.1381 -0.1557
12 B :dzz -0.0000 -0.0001 0.0142 0.0138 -0.0044 -0.1356 -0.1487
13 B :dxx -0.0001 -0.0021 0.0006 0.0100 -0.0211 1.1147 1.2640
14 B :dyy -0.0001 -0.0021 0.0006 0.0100 -0.0211 1.1147 1.2640
15 B :dzz -0.0003 -0.0035 0.0114 0.0480 -0.0434 1.2936 1.2114
16 B :dxx -0.0000 -0.0003 -0.0015 0.0047 -0.0194 1.2411 1.1443
17 B :dyy -0.0000 -0.0003 -0.0015 0.0047 -0.0194 1.2411 1.1443
18 B :dzz 0.0000 -0.0005 0.0020 0.0038 -0.0379 1.3873 1.1382
19 B :fxxz 0.0000 0.0003 -0.0026 -0.0040 0.0020 -0.0121 0.0172
20 B :fyyz 0.0000 0.0003 -0.0026 -0.0040 0.0020 -0.0121 0.0172
21 B :fzzz 0.0000 0.0005 0.0051 0.0055 -0.0014 0.0008 0.0182
22 B :fxxz -0.0001 0.0002 0.0006 0.0077 0.0019 -0.1547 0.2948
23 B :fyyz -0.0001 0.0002 0.0006 0.0077 0.0019 -0.1547 0.2948
24 B :fzzz -0.0001 -0.0001 0.0045 0.0130 -0.0002 -0.1299 0.3072
25 B :g500 0.0000 0.0000 -0.0005 -0.0007 0.0013 -0.0445 -0.0531
26 B :g500 0.0000 0.0001 -0.0010 -0.0014 0.0026 -0.0890 -0.1062
27 B :g500 -0.0000 -0.0001 -0.0009 -0.0030 0.0027 -0.0992 -0.1006
28 B :g500 0.0000 0.0000 -0.0005 -0.0007 0.0013 -0.0445 -0.0531
29 B :g500 -0.0000 -0.0001 -0.0009 -0.0030 0.0027 -0.0992 -0.1006
30 B :g500 0.0000 0.0000 0.0015 0.0002 0.0005 -0.0509 -0.0465
31 F :s 1.0018 -0.0006 -0.0097 -0.0001 -0.0001 -0.0047 -0.0028
32 F :s 0.0077 0.0039 0.9073 -0.2507 -0.1087 0.1057 -0.1029
33 F :s 0.0003 0.0007 0.0136 0.0008 -0.0085 0.1089 0.0072
34 F :s -0.0023 0.0010 -0.0531 -0.0801 0.0108 0.0457 -0.1758
35 F :s -0.0037 0.0009 -0.0708 -0.1052 0.0152 -1.4263 0.3013
36 F :pz -0.0052 -0.0041 -0.1515 -0.9048 0.1541 0.0873 0.0282
37 F :pz 0.0032 0.0017 -0.0040 -0.0117 0.0046 0.0238 -0.0972
38 F :pz -0.0001 -0.0115 0.0386 0.1161 -0.0248 -0.0852 0.4388
39 F :pz 0.0012 0.0003 0.0267 0.0671 -0.0083 0.5127 -0.2746
46 F :dxx 0.0003 0.0005 0.0046 -0.0087 -0.0018 0.0954 -0.0257
47 F :dyy 0.0003 0.0005 0.0046 -0.0087 -0.0018 0.0954 -0.0257
48 F :dzz 0.0007 0.0022 0.0074 -0.0069 -0.0000 0.0453 -0.0220
52 F :fxxz 0.0002 0.0012 -0.0011 -0.0062 0.0005 0.0161 -0.0441
53 F :fyyz 0.0002 0.0012 -0.0011 -0.0062 0.0005 0.0161 -0.0441
54 F :fzzz 0.0001 0.0008 -0.0024 -0.0075 0.0013 0.0234 -0.0417
Orbital 8 9 10 11 12 13 14
1 B :s -0.1728 0.0000 -0.0936 0.2918 -0.0075 0.2236 0.0000
2 B :s -0.6178 0.0000 -0.2491 0.7534 -0.0232 1.0324 0.0000
3 B :s -4.8438 -0.0000 -4.3163 10.2385 -1.4455 7.9244 -0.0000
4 B :s 13.0280 0.0000 -1.4532 -20.1946 -3.1237 -16.5266 0.0000
5 B :s 3.6347 -0.0000 6.7310 -7.2536 1.9888 -4.0219 -0.0000
6 B :pz -0.0409 0.0000 -0.1458 0.3367 -0.4950 -1.0217 -0.0000
7 B :pz 1.6454 -0.0000 0.2503 0.9110 -3.3152 -1.9299 -0.0000
8 B :pz -1.1781 0.0000 -8.9590 -6.8765 7.3404 5.8696 0.0000
9 B :pz 0.5297 -0.0000 1.1173 1.1901 0.2142 -0.7085 -0.0000
10 B :dxx 0.2255 0.1319 0.1357 -0.4605 -0.0449 -0.3013 0.3247
11 B :dyy 0.2255 -0.1319 0.1357 -0.4605 -0.0449 -0.3013 -0.3247
12 B :dzz 0.1825 -0.0000 0.1886 -0.3306 0.2464 -0.2718 -0.0000
13 B :dxx -1.8495 -0.7570 -1.1578 3.6002 0.2338 2.3851 -2.2510
14 B :dyy -1.8495 0.7570 -1.1578 3.6002 0.2338 2.3851 2.2510
15 B :dzz -0.8233 0.0000 -2.2115 2.8551 -2.4262 2.6286 0.0000
16 B :dxx -1.5388 0.6625 -1.3311 2.4172 -0.5666 1.6482 0.5470
17 B :dyy -1.5388 -0.6625 -1.3311 2.4172 -0.5666 1.6482 -0.5470
18 B :dzz -0.1291 0.0000 -2.9466 2.3593 0.6537 0.6342 0.0000
19 B :fxxz 0.0199 -0.0012 0.0249 0.0245 -0.0231 -0.0669 0.0168
20 B :fyyz 0.0199 0.0012 0.0249 0.0245 -0.0231 -0.0669 -0.0168
21 B :fzzz 0.0504 -0.0000 -0.0183 0.0260 -0.0659 -0.0422 -0.0000
22 B :fxxz 0.4206 0.0164 0.4405 0.4704 -1.0588 -0.8868 -0.1790
23 B :fyyz 0.4206 -0.0164 0.4405 0.4704 -1.0588 -0.8868 0.1790
24 B :fzzz 0.6729 0.0000 0.2193 0.4513 -1.1775 -1.0534 0.0000
25 B :g500 0.0765 0.0633 0.0425 -0.1547 -0.0282 -0.0895 0.1718
26 B :g500 0.1529 0.0000 0.0849 -0.3093 -0.0564 -0.1790 0.0000
27 B :g500 0.0997 0.0641 0.1450 -0.2505 0.1222 -0.1984 0.1673
28 B :g500 0.0765 -0.0633 0.0425 -0.1547 -0.0282 -0.0895 -0.1718
29 B :g500 0.0997 -0.0641 0.1450 -0.2505 0.1222 -0.1984 -0.1673
30 B :g500 0.0438 -0.0000 0.0788 -0.0962 0.1426 -0.1200 -0.0000
31 F :s -0.0228 -0.0000 0.0485 0.0040 -0.0215 0.0319 -0.0000
32 F :s -0.0665 0.0000 0.4628 0.1742 -0.0184 0.1876 -0.0000
33 F :s 0.3710 0.0000 -0.7133 -0.0857 0.1399 -0.3321 0.0000
34 F :s 0.0251 -0.0000 -0.5348 -0.5104 0.6692 -0.3093 -0.0000
35 F :s -7.9771 -0.0000 12.8142 4.2922 2.1672 5.9641 -0.0000
36 F :pz -0.1769 0.0000 0.0257 -0.1219 0.0448 -0.4741 0.0000
37 F :pz -0.1656 -0.0000 0.0354 -0.1832 0.0348 0.3700 -0.0000
38 F :pz 0.9499 -0.0000 -0.4080 0.7976 -0.0700 -1.8620 -0.0000
39 F :pz 2.1131 0.0000 -2.8198 -1.8887 -3.8534 -0.1331 0.0000
40 F :dxx 0.0098 0.0009 -0.0182 -0.0007 0.0071 -0.0108 -0.0042
41 F :dyy 0.0098 -0.0009 -0.0182 -0.0007 0.0071 -0.0108 0.0042
42 F :dzz 0.0057 0.0000 -0.0126 -0.0007 0.0096 -0.0101 0.0000
43 F :dxx 0.0212 0.0027 -0.0496 -0.0049 0.0184 -0.0222 -0.0068
44 F :dyy 0.0212 -0.0027 -0.0496 -0.0049 0.0184 -0.0222 0.0068
45 F :dzz 0.0476 0.0000 -0.0672 -0.0163 -0.0148 -0.0281 0.0000
46 F :dxx 0.3089 0.0085 -0.6872 -0.1725 0.1866 -0.2745 -0.0463
47 F :dyy 0.3089 -0.0085 -0.6872 -0.1725 0.1866 -0.2745 0.0463
48 F :dzz 0.1776 0.0000 -0.4697 -0.1192 0.4059 -0.3956 0.0000
52 F :fxxz -0.0664 0.0006 0.0000 -0.0835 -0.0066 0.1792 -0.0005
53 F :fyyz -0.0664 -0.0006 0.0000 -0.0835 -0.0066 0.1792 0.0005
54 F :fzzz -0.0474 -0.0000 -0.0246 -0.0882 -0.0540 0.1923 -0.0000
56 F :g500 0.0086 0.0000 -0.0148 -0.0006 0.0032 -0.0084 0.0000
57 F :g500 0.0059 0.0000 -0.0124 -0.0025 0.0042 -0.0062 -0.0008
59 F :g500 0.0059 -0.0000 -0.0124 -0.0025 0.0042 -0.0062 0.0008
Orbital 15
1 B :s -0.6222
2 B :s -3.6120
3 B :s -19.2150
4 B :s 31.0568
5 B :s 9.4429
6 B :pz -0.1061
7 B :pz 0.4921
8 B :pz -4.4452
10 B :dxx 0.8295
11 B :dyy 0.8295
12 B :dzz 0.7487
13 B :dxx -6.6952
14 B :dyy -6.6952
15 B :dzz -6.1996
16 B :dxx -3.1342
17 B :dyy -3.1342
18 B :dzz -4.0971
21 B :fzzz -0.0178
22 B :fxxz 0.1820
23 B :fyyz 0.1820
24 B :fzzz 0.1960
25 B :g500 0.2784
26 B :g500 0.5568
27 B :g500 0.5256
28 B :g500 0.2784
29 B :g500 0.5256
30 B :g500 0.2356
31 F :s 0.0757
32 F :s 0.1692
33 F :s -1.0664
34 F :s -1.4839
35 F :s 10.9778
36 F :pz -0.2415
37 F :pz 0.1792
38 F :pz -0.9719
39 F :pz -0.9553
40 F :dxx -0.0273
41 F :dyy -0.0273
42 F :dzz -0.0332
43 F :dxx -0.0759
44 F :dyy -0.0759
45 F :dzz -0.0792
46 F :dxx -1.0024
47 F :dyy -1.0024
48 F :dzz -1.0642
52 F :fxxz 0.0844
53 F :fyyz 0.0844
54 F :fzzz 0.0842
55 F :g500 -0.0107
56 F :g500 -0.0214
57 F :g500 -0.0195
58 F :g500 -0.0107
59 F :g500 -0.0195
60 F :g500 -0.0109
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :px -0.3082 -0.4347 -0.6522 0.0746 1.2010 0.6987 -0.0633
2 B :px 0.0009 -0.3725 0.9367 -0.5506 2.1416 1.3624 0.0152
3 B :px 0.1353 1.7867 -4.5192 2.8518 -8.7866 -7.2487 0.6602
4 B :px 0.0666 -1.1517 1.6247 -0.3879 1.1288 0.1815 0.1376
5 B :dxz -0.0167 0.0141 0.0623 0.2984 -0.0038 0.1546 0.7054
6 B :dxz -0.0484 -0.0628 -0.3335 -1.7407 0.3417 -1.3195 -4.5698
7 B :dxz -0.0060 0.0057 0.2227 1.7946 0.6237 -1.1839 1.6047
8 B :fxxx 0.0006 -0.0113 0.0216 -0.0097 0.0481 0.0276 0.0050
9 B :fxyy 0.0006 -0.0113 0.0216 -0.0097 0.0481 0.0276 0.0050
10 B :fxzz -0.0076 -0.0122 0.0281 -0.0081 0.0740 -0.0044 0.0370
11 B :fxxx -0.0042 -0.1856 0.4303 -0.2635 0.9656 0.6560 -0.0471
12 B :fxyy -0.0042 -0.1856 0.4303 -0.2635 0.9656 0.6560 -0.0471
13 B :fxzz -0.0133 -0.1912 0.4508 -0.1868 1.1165 0.3931 0.2915
14 B :g500 0.0019 0.0055 0.0284 0.1444 -0.0194 0.0995 0.3496
15 B :g500 0.0019 0.0055 0.0284 0.1444 -0.0194 0.0995 0.3496
16 B :g500 -0.0006 0.0032 0.0321 0.1535 0.0067 0.0606 0.3982
17 F :px -0.9210 0.2630 0.1986 -0.3015 0.0304 -0.3180 0.3705
18 F :px -0.0005 0.0090 0.0374 -0.0483 -0.1361 0.5976 -0.2562
19 F :px 0.0183 -0.0466 -0.1628 0.1380 0.6684 -2.7526 1.1049
20 F :px 0.0260 0.1632 0.1793 -0.7943 -1.3749 3.5385 -1.5937
22 F :dxz 0.0054 0.0020 0.0054 -0.0026 -0.0119 0.0011 0.0150
23 F :dxz 0.0129 -0.0143 0.0420 0.0558 0.1431 -0.2694 0.3371
24 F :fxxx -0.0003 0.0007 0.0006 -0.0006 -0.0056 0.0146 -0.0058
25 F :fxyy -0.0003 0.0007 0.0006 -0.0006 -0.0056 0.0146 -0.0058
26 F :fxzz -0.0010 0.0005 0.0006 0.0015 -0.0030 0.0118 -0.0002
27 F :fxxx -0.0017 0.0069 0.0172 -0.0146 -0.0786 0.2908 -0.1109
28 F :fxyy -0.0017 0.0069 0.0172 -0.0146 -0.0786 0.2908 -0.1109
29 F :fxzz -0.0048 0.0088 0.0111 -0.0293 -0.0948 0.3198 -0.1544
Orbital 8 9 10 11
1 B :px 0.0000 -0.0402 1.0206 0.5102
2 B :px -0.0000 0.5370 -2.2712 0.1172
3 B :px -0.0000 0.3977 10.2733 1.5722
4 B :px 0.0000 0.1048 -1.2468 -0.0121
5 B :dxz 0.0000 -0.3038 0.1316 -0.6991
6 B :dxz -0.0000 3.0161 -0.9001 4.0978
7 B :dxz -0.0000 0.7074 0.1352 0.3886
8 B :fxxx -0.0264 0.0206 -0.0707 -0.0033
9 B :fxyy 0.0793 0.0206 -0.0707 -0.0033
10 B :fxzz 0.0000 0.0579 -0.1129 0.0903
11 B :fxxx 0.2177 -0.1498 -1.5057 -0.1747
12 B :fxyy -0.6531 -0.1498 -1.5057 -0.1747
13 B :fxzz 0.0000 1.5803 -1.5689 0.3655
14 B :g500 0.0030 -0.1952 0.0662 -0.3649
15 B :g500 -0.0090 -0.1952 0.0662 -0.3649
16 B :g500 0.0000 -0.0558 0.0351 -0.2655
17 F :px -0.0000 -0.3412 0.1045 -0.5778
18 F :px 0.0000 1.1731 -0.2052 -1.1085
19 F :px -0.0000 -5.1573 0.8686 4.7423
20 F :px 0.0000 -1.4915 -0.0741 -2.5258
21 F :dxz -0.0000 -0.0108 -0.0027 0.0090
22 F :dxz 0.0000 -0.0075 -0.0095 0.0873
23 F :dxz 0.0000 0.7736 -0.2731 1.3432
24 F :fxxx 0.0004 0.0061 -0.0001 -0.0281
25 F :fxyy -0.0011 0.0061 -0.0001 -0.0281
26 F :fxzz 0.0000 0.0143 -0.0001 -0.0239
27 F :fxxx -0.0004 0.4507 -0.0715 -0.5520
28 F :fxyy 0.0012 0.4507 -0.0715 -0.5520
29 F :fxzz -0.0000 0.3604 -0.0418 -0.6253
30 F :g500 0.0001 -0.0060 0.0030 -0.0174
31 F :g500 -0.0003 -0.0060 0.0030 -0.0174
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :py -0.3082 -0.4347 -0.6522 0.0746 1.2010 0.6987 -0.0633
2 B :py 0.0009 -0.3725 0.9367 -0.5506 2.1416 1.3624 0.0152
3 B :py 0.1353 1.7867 -4.5192 2.8518 -8.7866 -7.2487 0.6602
4 B :py 0.0666 -1.1517 1.6247 -0.3879 1.1288 0.1815 0.1376
5 B :dyz -0.0167 0.0141 0.0623 0.2984 -0.0038 0.1546 0.7054
6 B :dyz -0.0484 -0.0628 -0.3335 -1.7407 0.3417 -1.3195 -4.5698
7 B :dyz -0.0060 0.0057 0.2227 1.7946 0.6237 -1.1839 1.6047
8 B :fxxy 0.0006 -0.0113 0.0216 -0.0097 0.0481 0.0276 0.0050
9 B :fyyy 0.0006 -0.0113 0.0216 -0.0097 0.0481 0.0276 0.0050
10 B :fyzz -0.0076 -0.0122 0.0281 -0.0081 0.0740 -0.0044 0.0370
11 B :fxxy -0.0042 -0.1856 0.4303 -0.2635 0.9656 0.6560 -0.0471
12 B :fyyy -0.0042 -0.1856 0.4303 -0.2635 0.9656 0.6560 -0.0471
13 B :fyzz -0.0133 -0.1912 0.4508 -0.1868 1.1165 0.3931 0.2915
14 B :g500 0.0019 0.0055 0.0284 0.1444 -0.0194 0.0995 0.3496
15 B :g500 0.0019 0.0055 0.0284 0.1444 -0.0194 0.0995 0.3496
16 B :g500 -0.0006 0.0032 0.0321 0.1535 0.0067 0.0606 0.3982
17 F :py -0.9210 0.2630 0.1986 -0.3015 0.0304 -0.3180 0.3705
18 F :py -0.0005 0.0090 0.0374 -0.0483 -0.1361 0.5976 -0.2562
19 F :py 0.0183 -0.0466 -0.1628 0.1380 0.6684 -2.7526 1.1049
20 F :py 0.0260 0.1632 0.1793 -0.7943 -1.3749 3.5385 -1.5937
22 F :dyz 0.0054 0.0020 0.0054 -0.0026 -0.0119 0.0011 0.0150
23 F :dyz 0.0129 -0.0143 0.0420 0.0558 0.1431 -0.2694 0.3371
24 F :fxxy -0.0003 0.0007 0.0006 -0.0006 -0.0056 0.0146 -0.0058
25 F :fyyy -0.0003 0.0007 0.0006 -0.0006 -0.0056 0.0146 -0.0058
26 F :fyzz -0.0010 0.0005 0.0006 0.0015 -0.0030 0.0118 -0.0002
27 F :fxxy -0.0017 0.0069 0.0172 -0.0146 -0.0786 0.2908 -0.1109
28 F :fyyy -0.0017 0.0069 0.0172 -0.0146 -0.0786 0.2908 -0.1109
29 F :fyzz -0.0048 0.0088 0.0111 -0.0293 -0.0948 0.3198 -0.1544
Orbital 8 9 10 11
1 B :py 0.0000 -0.0402 1.0206 0.5102
2 B :py 0.0000 0.5370 -2.2712 0.1172
3 B :py -0.0000 0.3977 10.2733 1.5722
4 B :py 0.0000 0.1048 -1.2468 -0.0121
5 B :dyz 0.0000 -0.3038 0.1316 -0.6991
6 B :dyz 0.0000 3.0161 -0.9001 4.0978
7 B :dyz -0.0000 0.7074 0.1352 0.3886
8 B :fxxy 0.0793 0.0206 -0.0707 -0.0033
9 B :fyyy -0.0264 0.0206 -0.0707 -0.0033
10 B :fyzz -0.0000 0.0579 -0.1129 0.0903
11 B :fxxy -0.6531 -0.1498 -1.5057 -0.1747
12 B :fyyy 0.2177 -0.1498 -1.5057 -0.1747
13 B :fyzz 0.0000 1.5803 -1.5689 0.3655
14 B :g500 -0.0090 -0.1952 0.0662 -0.3649
15 B :g500 0.0030 -0.1952 0.0662 -0.3649
16 B :g500 0.0000 -0.0558 0.0351 -0.2655
17 F :py -0.0000 -0.3412 0.1045 -0.5778
18 F :py 0.0000 1.1731 -0.2052 -1.1085
19 F :py -0.0000 -5.1573 0.8686 4.7423
20 F :py 0.0000 -1.4915 -0.0741 -2.5258
21 F :dyz -0.0000 -0.0108 -0.0027 0.0090
22 F :dyz 0.0000 -0.0075 -0.0095 0.0873
23 F :dyz 0.0000 0.7736 -0.2731 1.3432
24 F :fxxy -0.0011 0.0061 -0.0001 -0.0281
25 F :fyyy 0.0004 0.0061 -0.0001 -0.0281
26 F :fyzz 0.0000 0.0143 -0.0001 -0.0239
27 F :fxxy 0.0012 0.4507 -0.0715 -0.5520
28 F :fyyy -0.0004 0.4507 -0.0715 -0.5520
29 F :fyzz -0.0000 0.3604 -0.0418 -0.6253
30 F :g500 -0.0003 -0.0060 0.0030 -0.0174
31 F :g500 0.0001 -0.0060 0.0030 -0.0174
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :dxy 0.2639 -0.6494 0.2933 -0.2103 -1.5981 0.0000 0.1613
2 B :dxy -1.5141 4.5020 -2.0407 1.3882 6.9881 0.0000 -0.8415
3 B :dxy 1.3251 -1.0940 0.4198 -0.0369 -0.8546 0.0000 0.0157
4 B :fxyz -0.0024 -0.0335 -0.1052 -0.0424 -0.0419 0.0000 -0.5628
5 B :fxyz 0.0327 0.3581 0.9391 0.8358 0.0117 -0.0000 -0.0364
6 B :g500 0.1265 -0.3436 0.1520 -0.0984 -0.7273 -0.2886 0.1697
7 B :g500 0.1265 -0.3436 0.1520 -0.0984 -0.7273 0.2886 0.1697
8 B :g500 0.1283 -0.3346 0.1846 -0.0674 -0.7369 -0.0000 -0.5135
9 F :dxy 0.0018 0.0084 0.0081 -0.0004 -0.0014 -0.0000 -0.0246
10 F :dxy 0.0054 0.0135 0.0089 -0.1294 -0.0055 -0.0000 -0.0004
11 F :dxy 0.0170 0.0927 0.0566 -1.3814 0.0289 -0.0000 0.7126
13 F :fxyz 0.0012 0.0010 0.0364 0.0173 0.0102 0.0000 0.1731
14 F :g500 0.0003 -0.0000 -0.0002 0.0280 -0.0013 -0.0009 -0.0224
15 F :g500 0.0003 -0.0000 -0.0002 0.0280 -0.0013 0.0009 -0.0224
16 F :g500 0.0001 0.0016 0.0007 0.0255 -0.0010 0.0000 0.0013
Orbital 8 9 10
1 B :dxy 0.0104 0.3577 0.0330
2 B :dxy 0.0637 5.3323 -1.4140
3 B :dxy 0.0231 -0.5028 0.0573
4 B :fxyz -0.8598 0.0302 0.2849
5 B :fxyz 0.6823 -0.0409 -0.2995
6 B :g500 -0.0676 -0.6810 0.1455
7 B :g500 -0.0676 -0.6810 0.1455
8 B :g500 0.5358 -0.6668 0.2447
9 F :dxy -0.0080 -0.0311 -0.2333
10 F :dxy -0.0250 -0.0120 0.0153
11 F :dxy -0.4747 0.1265 0.8212
12 F :fxyz -0.0231 -0.0006 -0.0053
13 F :fxyz 0.2484 -0.0004 0.0807
14 F :g500 -0.0044 -0.0208 -0.1475
15 F :g500 -0.0044 -0.0208 -0.1475
16 F :g500 -0.0185 -0.0113 -0.1499
Total CPU time used in SIRIUS : 2.43 seconds
Total wall time used in SIRIUS : 0.88 seconds
Date and time (Linux) : Wed Jan 22 09:42:04 2020
Host name : nazare014.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 337
Number of t2 amplitudes : 118408
Total number of amplitudes in ccsd : 118745
Iter. 1: Coupled cluster MP2 energy : -124.5575722329268444
Iter. 1: Coupled cluster CC2 energy : -124.5574343508980206
Iter. 2: Coupled cluster CC2 energy : -124.5608496584095803
Iter. 3: Coupled cluster CC2 energy : -124.5616819178555374
Iter. 4: Coupled cluster CC2 energy : -124.5615827994638636
Iter. 5: Coupled cluster CC2 energy : -124.5615800702835543
Iter. 6: Coupled cluster CC2 energy : -124.5615885302416217
Iter. 7: Coupled cluster CC2 energy : -124.5615891589342681
Iter. 8: Coupled cluster CC2 energy : -124.5615889741483215
Iter. 9: Coupled cluster CC2 energy : -124.5615889847917401
Iter. 10: Coupled cluster CC2 energy : -124.5615889917566363
CC2 energy converged to within 0.10D-07 is -124.561588991757
Final 2-norm of the CC vector function: 4.17088085D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.1404192292
Total MP2 energy: -124.5575722329
Total CC2 energy: -124.5615889918
+--------------------------------------------+
! 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: 118745
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.221
Start vector guessed from diagonal
... selected element no.222
Start vector guessed from diagonal
... selected element no.223
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3141335048 8.5480074922
2 0.3547185933 9.6523839292
3 0.5141060862 13.9895382352
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.247455486962181
@@ 1 2 -124.206870398438511
@@ 1 3 -124.047482905596553
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5480 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2279 %
Double Excitation Contribution : 2.7721 %
||T1||/||T2|| : 5.9223
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.945565 |
| 1 1 | 2 5 | 222 | | -0.232054 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | 0.081424 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | 0.039085 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | 0.049019 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | 0.035735 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | 0.035735 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.197208
Printed all double excitations greater than 0.033299
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6524 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4446 %
Double Excitation Contribution : 2.5554 %
||T1||/||T2|| : 6.1752
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.252001 |
| 1 1 | 2 5 | 222 | | 0.946065 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.071358 |
| 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | 0.070838 |
| 1 1 1 1 | 5 2 5 5 | 225 222 | 25422 | 0.039272 |
| 1 1 1 1 | 6 2 5 5 | 226 222 | 25647 | -0.036938 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.197428
Printed all double excitations greater than 0.031971
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.9895 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0004 %
Double Excitation Contribution : 2.9996 %
||T1||/||T2|| : 5.6866
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 5 | 223 | | 0.955670 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | 0.047124 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | 24975 | 0.055722 |
| 1 1 1 1 | 5 3 5 5 | 225 223 | 25423 | 0.039744 |
| 1 1 1 1 | 6 3 5 5 | 226 223 | 25648 | -0.037854 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9600
Printed all single excitations greater than 0.196978
Printed all double excitations greater than 0.034639
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 237153
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.221
Start vector guessed from diagonal
... selected element no.222
Start vector guessed from diagonal
... selected element no.223
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2826517214 7.6913445899
2 0.3227800027 8.7832906696
3 0.4763055266 12.9609326846
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.278937270309555
@@ 1 2 -124.238808989025301
@@ 1 3 -124.085283465193811
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6913 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4490 %
Double Excitation Contribution (+/-): 0.1164 % / 0.4346 %
||T1||/||T2|| : 13.4340
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.946485 |
| 1 1 | 3 5 | 223 | | 0.232898 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.022349 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.019825 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | (-) 25421 | 0.018342 |
| 1 1 1 1 | 8 1 5 5 | 228 221 | (-) 26099 | 0.017557 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.015574 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.015574 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.199448
Printed all double excitations greater than 0.014847
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7833 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5450 %
Double Excitation Contribution (+/-): 0.0667 % / 0.3883 %
||T1||/||T2|| : 14.7913
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 222 | | 0.968458 |
| 1 1 | 6 5 | 226 | | -0.202399 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.030478 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | 0.015829 |
| 1 1 1 1 | 5 2 5 5 | 225 222 | (-) 25422 | 0.015127 |
| 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | -0.020556 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.199544
Printed all double excitations greater than 0.013491
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.9609 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2773 %
Double Excitation Contribution (+/-): 0.1556 % / 0.5671 %
||T1||/||T2|| : 11.7203
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | -0.255160 |
| 1 1 | 3 5 | 223 | | 0.903598 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.017434 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | -0.038640 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9399
Printed all single excitations greater than 0.199276
Printed all double excitations greater than 0.017003
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 108480
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.125
Start vector guessed from diagonal
... selected element no.126
Start vector guessed from diagonal
... selected element no.127
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2521286307 6.8607690395
2 0.3812713391 10.3749208974
3 0.5741201282 15.6226033918
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.309460361086877
@@ 2 2 -124.180317652623643
@@ 2 3 -123.987468863531134
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8608 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0368 %
Double Excitation Contribution : 2.9632 %
||T1||/||T2|| : 5.7226
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.912682 |
| 2 1 | 2 5 | 126 | | 0.347873 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.060677 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | 0.050839 |
| 1 1 2 1 | 47 21 1 4 | 202 186 | 42012 | -0.037234 |
| 3 3 2 1 | 25 10 1 4 | 105 103 | 90751 | -0.037234 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.197015
Printed all double excitations greater than 0.034428
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.3749 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9827 %
Double Excitation Contribution : 3.0173 %
||T1||/||T2|| : 5.6694
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | -0.354479 |
| 2 1 | 2 5 | 126 | | 0.894425 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.081733 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.072777 |
| 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | 0.043635 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.196960
Printed all double excitations greater than 0.034741
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.6226 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3530 %
Double Excitation Contribution : 3.6470 %
||T1||/||T2|| : 5.1400
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 5 | 127 | | 0.965396 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.040872 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.060306 |
| 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | -0.039966 |
| 1 1 2 1 | 40 24 1 4 | 195 189 | 42683 | 0.063690 |
| 1 1 2 1 | 41 24 1 4 | 196 189 | 42684 | 0.057127 |
| 1 1 2 1 | 44 24 1 4 | 199 189 | 42687 | 0.044908 |
| 1 1 2 1 | 45 24 1 4 | 200 189 | 42688 | -0.040612 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.196319
Printed all double excitations greater than 0.038194
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 216734
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.125
Start vector guessed from diagonal
... selected element no.126
Start vector guessed from diagonal
... selected element no.127
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1481279881 4.0307675967
2 0.3623835041 9.8609567610
3 0.5650990918 15.3771285028
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.413461003645921
@@ 2 2 -124.199205487670596
@@ 2 3 -123.996489899990394
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0308 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6931 %
Double Excitation Contribution (+/-): 0.0637 % / 0.2432 %
||T1||/||T2|| : 18.0227
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.803948 |
| 2 1 | 2 5 | 126 | | 0.575204 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | -0.015435 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.011181 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.199693
Printed all double excitations greater than 0.011080
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.8610 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3709 %
Double Excitation Contribution (+/-): 0.0923 % / 0.5369 %
||T1||/||T2|| : 12.5676
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | -0.582721 |
| 2 1 | 2 5 | 126 | | 0.784296 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.029427 |
| 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.019757 |
| 2 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.017072 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.018332 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.016324 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | 0.016455 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.199370
Printed all double excitations greater than 0.015864
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3771 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3786 %
Double Excitation Contribution (+/-): 0.1142 % / 0.5072 %
||T1||/||T2|| : 12.6458
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 5 | 127 | | 0.973982 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 40 24 1 4 | 195 189 | (-) 42683 | -0.027516 |
| 1 1 2 1 | 41 24 1 4 | 196 189 | (-) 42684 | -0.021023 |
| 1 1 2 1 | 42 24 1 4 | 197 189 | (-) 42685 | -0.017076 |
| 1 1 2 1 | 44 24 1 4 | 199 189 | (-) 42687 | -0.016750 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.199378
Printed all double excitations greater than 0.015766
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 108480
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.125
Start vector guessed from diagonal
... selected element no.126
Start vector guessed from diagonal
... selected element no.127
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2521286307 6.8607690395
2 0.3812713391 10.3749208974
3 0.5741201282 15.6226033918
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.309460361086863
@@ 3 2 -124.180317652623643
@@ 3 3 -123.987468863531191
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8608 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0368 %
Double Excitation Contribution : 2.9632 %
||T1||/||T2|| : 5.7226
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.912682 |
| 3 1 | 2 5 | 126 | | 0.347873 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.060677 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | 0.050839 |
| 1 1 3 1 | 31 21 1 4 | 202 186 | 42012 | 0.037234 |
| 3 2 2 1 | 25 10 1 4 | 105 103 | 90751 | -0.037234 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.197015
Printed all double excitations greater than 0.034428
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.3749 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9827 %
Double Excitation Contribution : 3.0173 %
||T1||/||T2|| : 5.6694
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | -0.354479 |
| 3 1 | 2 5 | 126 | | 0.894425 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.081733 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.072777 |
| 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | 0.043635 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.196960
Printed all double excitations greater than 0.034741
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.6226 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3530 %
Double Excitation Contribution : 3.6470 %
||T1||/||T2|| : 5.1400
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 5 | 127 | | 0.965396 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.040872 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.060306 |
| 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | -0.039966 |
| 1 1 3 1 | 24 24 1 4 | 195 189 | 42683 | 0.063690 |
| 1 1 3 1 | 25 24 1 4 | 196 189 | 42684 | 0.057127 |
| 1 1 3 1 | 28 24 1 4 | 199 189 | 42687 | 0.044908 |
| 1 1 3 1 | 29 24 1 4 | 200 189 | 42688 | -0.040612 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.196319
Printed all double excitations greater than 0.038194
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 216734
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.125
Start vector guessed from diagonal
... selected element no.126
Start vector guessed from diagonal
... selected element no.127
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1481279881 4.0307675967
2 0.3623835041 9.8609567610
3 0.5650990918 15.3771285027
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.413461003645921
@@ 3 2 -124.199205487670596
@@ 3 3 -123.996489899990465
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0308 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6931 %
Double Excitation Contribution (+/-): 0.0637 % / 0.2432 %
||T1||/||T2|| : 18.0227
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.803948 |
| 3 1 | 2 5 | 126 | | 0.575204 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | -0.015435 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.011181 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.199693
Printed all double excitations greater than 0.011080
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.8610 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3709 %
Double Excitation Contribution (+/-): 0.0923 % / 0.5369 %
||T1||/||T2|| : 12.5676
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | -0.582721 |
| 3 1 | 2 5 | 126 | | 0.784296 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.029427 |
| 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.019757 |
| 3 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.017072 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.018332 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.016324 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | 0.016455 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.199370
Printed all double excitations greater than 0.015864
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3771 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3786 %
Double Excitation Contribution (+/-): 0.1142 % / 0.5072 %
||T1||/||T2|| : 12.6458
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 5 | 127 | | 0.973982 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 24 24 1 4 | 195 189 | (-) 42683 | -0.027516 |
| 1 1 3 1 | 25 24 1 4 | 196 189 | (-) 42684 | -0.021023 |
| 1 1 3 1 | 26 24 1 4 | 197 189 | (-) 42685 | -0.017076 |
| 1 1 3 1 | 28 24 1 4 | 199 189 | (-) 42687 | -0.016750 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.199378
Printed all double excitations greater than 0.015766
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 99072
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 65
Start vector guessed from diagonal
... selected element no. 81
Start vector guessed from diagonal
... selected element no.112
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4997900279 13.5999784726
2 0.5350311732 14.5589388174
3 0.5362711849 14.5926812530
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.061798963891334
@@ 4 2 -124.026557818586340
@@ 4 3 -124.025317806858084
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.6000 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6167 %
Double Excitation Contribution : 4.3833 %
||T1||/||T2|| : 4.6705
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 65 | | 0.973646 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.108791 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.052294 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.052294 |
| 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | 0.075265 |
| 4 1 1 1 | 16 44 4 3 | 64 154 | 72866 | 0.043253 |
| 4 1 1 1 | 1 44 5 3 | 65 154 | 72867 | 0.059228 |
| 4 1 1 1 | 3 44 5 3 | 67 154 | 72869 | 0.042498 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.195568
Printed all double excitations greater than 0.041873
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5589 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8623 %
Double Excitation Contribution : 5.1377 %
||T1||/||T2|| : 4.2970
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 | 112 | | 0.583177 |
| 2 3 | 2 1 | 113 | | 0.344221 |
| 3 2 | 1 1 | 81 | | -0.583177 |
| 3 2 | 2 1 | 82 | | -0.344221 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.045810 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.045810 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.045810 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.045810 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.194795
Printed all double excitations greater than 0.045333
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.5927 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3714 %
Double Excitation Contribution : 5.6286 %
||T1||/||T2|| : 4.0947
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 | 112 | | 0.583347 |
| 2 3 | 2 1 | 113 | | 0.341543 |
| 3 2 | 1 1 | 81 | | 0.583347 |
| 3 2 | 2 1 | 82 | | 0.341543 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.047500 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.047500 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.052841 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.052841 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9612
Printed all single excitations greater than 0.194290
Printed all double excitations greater than 0.047449
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 198002
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 65
Start vector guessed from diagonal
... selected element no. 81
Start vector guessed from diagonal
... selected element no.112
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4866830401 13.2433191939
2 0.5245818586 14.2745985049
3 0.5342820148 14.5385531814
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.074905951611726
@@ 4 2 -124.037007133120511
@@ 4 3 -124.027306976947699
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2433 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4106 %
Double Excitation Contribution (+/-): 0.1136 % / 0.4758 %
||T1||/||T2|| : 12.9870
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 65 | | 0.943103 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | -0.026825 |
| 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | -0.018691 |
| 4 1 1 1 | 1 44 5 3 | 65 154 | (-) 72867 | -0.016983 |
| 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | -0.016955 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9440
Printed all single excitations greater than 0.199410
Printed all double excitations greater than 0.015355
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2746 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4552 %
Double Excitation Contribution (+/-): 0.3961 % / 1.1486 %
||T1||/||T2|| : 7.9834
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 | 112 | | 0.558920 |
| 2 3 | 2 1 | 113 | | 0.341170 |
| 3 2 | 1 1 | 81 | | 0.558920 |
| 3 2 | 2 1 | 82 | | 0.341170 |
| 4 1 | 1 5 | 65 | | -0.296313 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.005371 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.005371 |
| 4 2 2 1 | 3 1 1 5 | 158 125 | (-) 28182 | 0.005176 |
| 4 2 2 1 | 4 1 1 5 | 159 125 | (-) 28183 | 0.005770 |
| 4 2 2 1 | 4 2 1 5 | 159 126 | (-) 28409 | 0.005149 |
| 1 2 3 1 | 40 1 1 5 | 211 125 | (-) 28235 | -0.010371 |
| 1 2 3 1 | 40 2 1 5 | 211 126 | (-) 28461 | -0.007884 |
| 3 1 1 2 | 1 1 5 1 | 125 156 | (-) 35155 | 0.010371 |
| 3 1 1 2 | 2 1 5 1 | 126 156 | (-) 35156 | 0.007884 |
| 3 1 1 2 | 1 19 5 1 | 125 174 | (-) 39223 | -0.005176 |
| 3 1 1 2 | 1 20 5 1 | 125 175 | (-) 39449 | 0.005770 |
| 3 1 1 2 | 2 20 5 1 | 126 175 | (-) 39450 | 0.005149 |
| 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.008925 |
| 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | 0.006258 |
| 4 1 1 1 | 1 44 5 3 | 65 154 | (-) 72867 | 0.005551 |
| 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | 0.005552 |
| 4 1 1 1 | 4 27 1 4 | 4 192 | (+) 78202 | -0.005418 |
| 4 1 1 1 | 4 27 1 4 | 4 192 | (-) 78202 | 0.005733 |
| 4 1 1 1 | 6 27 1 4 | 6 192 | (+) 78204 | 0.007006 |
| 4 1 1 1 | 6 27 1 4 | 6 192 | (-) 78204 | -0.008218 |
| 4 1 1 1 | 11 27 1 4 | 11 192 | (+) 78209 | 0.011005 |
| 4 1 1 1 | 11 27 1 4 | 11 192 | (-) 78209 | -0.011957 |
| 4 1 1 1 | 13 27 1 4 | 13 192 | (+) 78211 | 0.005194 |
| 4 1 1 1 | 13 27 1 4 | 13 192 | (-) 78211 | -0.005313 |
| 4 1 1 1 | 3 27 2 4 | 19 192 | (+) 78217 | -0.006780 |
| 4 1 1 1 | 3 27 2 4 | 19 192 | (-) 78217 | 0.007204 |
| 4 1 1 1 | 11 27 4 4 | 59 192 | (+) 78257 | -0.005704 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | -0.008872 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | 0.005616 |
| 4 1 1 1 | 15 27 4 4 | 63 192 | (+) 78261 | -0.005164 |
| 4 1 1 1 | 15 27 4 4 | 63 192 | (-) 78261 | 0.006034 |
| 4 1 1 1 | 16 27 4 4 | 64 192 | (+) 78262 | -0.006783 |
| 4 1 1 1 | 16 27 4 4 | 64 192 | (-) 78262 | 0.006300 |
| 4 1 1 1 | 2 27 5 4 | 66 192 | (+) 78264 | -0.007550 |
| 4 1 1 1 | 2 27 5 4 | 66 192 | (-) 78264 | 0.006171 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.018392 |
| 4 1 1 1 | 4 28 1 4 | 4 193 | (-) 78344 | 0.013373 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | (+) 78345 | 0.011916 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | (-) 78345 | -0.013081 |
| 4 1 1 1 | 7 28 1 4 | 7 193 | (+) 78347 | 0.009662 |
| 4 1 1 1 | 7 28 1 4 | 7 193 | (-) 78347 | -0.010732 |
| 4 1 1 1 | 8 28 1 4 | 8 193 | (+) 78348 | -0.008154 |
| 4 1 1 1 | 8 28 1 4 | 8 193 | (-) 78348 | 0.006965 |
| 4 1 1 1 | 16 29 4 4 | 64 194 | (+) 78546 | 0.005768 |
| 4 1 1 1 | 16 29 4 4 | 64 194 | (-) 78546 | -0.007010 |
| 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | 0.011159 |
| 4 1 1 1 | 10 30 2 4 | 26 195 | (-) 78650 | 0.009963 |
| 4 1 1 1 | 11 30 2 4 | 27 195 | (-) 78651 | -0.007582 |
| 4 1 1 1 | 13 30 2 4 | 29 195 | (-) 78653 | -0.006857 |
| 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | 0.010074 |
| 4 1 1 1 | 9 30 4 4 | 57 195 | (-) 78681 | 0.010027 |
| 4 1 1 1 | 10 30 4 4 | 58 195 | (+) 78682 | 0.005821 |
| 4 1 1 1 | 10 30 4 4 | 58 195 | (-) 78682 | -0.006574 |
| 4 1 1 1 | 12 30 4 4 | 60 195 | (-) 78684 | -0.005842 |
| 4 1 1 1 | 13 30 4 4 | 61 195 | (+) 78685 | -0.005347 |
| 4 1 1 1 | 2 45 3 5 | 34 265 | (+) 88598 | 0.005613 |
| 4 1 1 1 | 2 45 3 5 | 34 265 | (-) 88598 | -0.006284 |
| 4 1 1 1 | 9 45 3 5 | 41 265 | (+) 88605 | 0.005407 |
| 4 1 1 1 | 9 45 3 5 | 41 265 | (-) 88605 | -0.006727 |
| 4 1 1 1 | 2 46 1 5 | 2 266 | (+) 88708 | -0.005164 |
| 4 1 1 1 | 2 46 1 5 | 2 266 | (-) 88708 | 0.006034 |
| 4 1 1 1 | 3 46 1 5 | 3 266 | (+) 88709 | -0.006783 |
| 4 1 1 1 | 3 46 1 5 | 3 266 | (-) 88709 | 0.006300 |
| 4 1 1 1 | 5 46 1 5 | 5 266 | (+) 88711 | -0.007550 |
| 4 1 1 1 | 5 46 1 5 | 5 266 | (-) 88711 | 0.006171 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.018392 |
| 4 1 1 1 | 6 46 4 5 | 54 266 | (-) 88760 | 0.013373 |
| 4 1 1 1 | 7 46 4 5 | 55 266 | (-) 88761 | -0.013081 |
| 4 1 1 1 | 9 46 4 5 | 57 266 | (-) 88763 | -0.010732 |
| 4 1 1 1 | 10 46 4 5 | 58 266 | (-) 88764 | 0.006965 |
| 4 1 1 1 | 3 48 1 5 | 3 268 | (+) 88993 | 0.005768 |
| 4 1 1 1 | 3 48 1 5 | 3 268 | (-) 88993 | -0.007010 |
| 4 1 1 1 | 3 48 4 5 | 51 268 | (+) 89041 | -0.007272 |
| 4 1 1 1 | 3 48 4 5 | 51 268 | (-) 89041 | 0.007816 |
| 4 1 1 1 | 5 48 4 5 | 53 268 | (+) 89043 | -0.007215 |
| 4 1 1 1 | 7 48 4 5 | 55 268 | (+) 89045 | -0.005536 |
| 4 1 1 1 | 7 48 4 5 | 55 268 | (-) 89045 | 0.006040 |
| 4 1 1 1 | 10 48 4 5 | 58 268 | (+) 89048 | -0.006369 |
| 4 1 1 1 | 1 51 2 5 | 17 271 | (+) 89433 | -0.011916 |
| 4 1 1 1 | 2 51 2 5 | 18 271 | (+) 89434 | -0.005821 |
| 3 1 2 1 | 15 26 1 4 | 95 191 | (+) 78151 | 0.005613 |
| 3 1 2 1 | 15 26 1 4 | 95 191 | (-) 78151 | -0.006284 |
| 3 1 2 1 | 22 26 1 4 | 102 191 | (+) 78158 | 0.005407 |
| 3 1 2 1 | 22 26 1 4 | 102 191 | (-) 78158 | -0.006727 |
| 3 1 2 1 | 5 45 1 5 | 85 265 | (+) 88649 | -0.005418 |
| 3 1 2 1 | 5 45 1 5 | 85 265 | (-) 88649 | 0.005733 |
| 3 1 2 1 | 7 45 1 5 | 87 265 | (+) 88651 | 0.007006 |
| 3 1 2 1 | 7 45 1 5 | 87 265 | (-) 88651 | -0.008218 |
| 3 1 2 1 | 12 45 1 5 | 92 265 | (+) 88656 | 0.011005 |
| 3 1 2 1 | 12 45 1 5 | 92 265 | (-) 88656 | -0.011957 |
| 3 1 2 1 | 14 45 1 5 | 94 265 | (+) 88658 | 0.005194 |
| 3 1 2 1 | 14 45 1 5 | 94 265 | (-) 88658 | -0.005313 |
| 3 1 2 1 | 20 45 1 5 | 100 265 | (+) 88664 | -0.006780 |
| 3 1 2 1 | 20 45 1 5 | 100 265 | (-) 88664 | 0.007204 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.020938 |
| 3 1 2 1 | 5 46 1 5 | 85 266 | (-) 88791 | 0.014662 |
| 3 1 2 1 | 6 46 1 5 | 86 266 | (-) 88792 | -0.014911 |
| 3 1 2 1 | 8 46 1 5 | 88 266 | (-) 88794 | -0.012836 |
| 3 1 2 1 | 9 46 1 5 | 89 266 | (-) 88795 | 0.007656 |
| 3 1 2 1 | 13 46 1 5 | 93 266 | (-) 88799 | -0.005678 |
| 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | 0.010074 |
| 3 1 2 1 | 27 48 1 5 | 107 268 | (-) 89097 | 0.010027 |
| 3 1 2 1 | 28 48 1 5 | 108 268 | (-) 89098 | -0.006574 |
| 3 1 2 1 | 30 48 1 5 | 110 268 | (-) 89100 | -0.005842 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.020938 |
| 2 1 3 1 | 4 27 1 4 | 115 192 | (-) 78313 | 0.014662 |
| 2 1 3 1 | 5 27 1 4 | 116 192 | (-) 78314 | -0.014911 |
| 2 1 3 1 | 7 27 1 4 | 118 192 | (-) 78316 | -0.012836 |
| 2 1 3 1 | 8 27 1 4 | 119 192 | (-) 78317 | 0.007656 |
| 2 1 3 1 | 12 27 1 4 | 123 192 | (-) 78321 | -0.005678 |
| 2 1 3 1 | 1 29 1 4 | 112 194 | (+) 78594 | -0.007272 |
| 2 1 3 1 | 1 29 1 4 | 112 194 | (-) 78594 | 0.007816 |
| 2 1 3 1 | 3 29 1 4 | 114 194 | (+) 78596 | -0.007215 |
| 2 1 3 1 | 5 29 1 4 | 116 194 | (+) 78598 | -0.005536 |
| 2 1 3 1 | 5 29 1 4 | 116 194 | (-) 78598 | 0.006040 |
| 2 1 3 1 | 8 29 1 4 | 119 194 | (+) 78601 | -0.006369 |
| 2 1 3 1 | 29 45 1 5 | 140 265 | (+) 88704 | -0.005704 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | -0.008872 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | 0.005616 |
| 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | 0.011159 |
| 2 1 3 1 | 27 48 1 5 | 138 268 | (-) 89128 | 0.009963 |
| 2 1 3 1 | 28 48 1 5 | 139 268 | (-) 89129 | -0.007582 |
| 2 1 3 1 | 30 48 1 5 | 141 268 | (-) 89131 | -0.006857 |
| 2 1 3 1 | 12 55 1 5 | 123 275 | (+) 90107 | -0.009662 |
| 4 2 1 2 | 2 3 3 1 | 34 278 | (+) 90444 | 0.008154 |
| 4 2 1 2 | 3 3 3 1 | 35 278 | (+) 90445 | 0.005347 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.198449
Printed all double excitations greater than 0.004972
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.5386 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1571 %
Double Excitation Contribution (+/-): 0.4650 % / 1.3779 %
||T1||/||T2|| : 7.2981
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 | 112 | | -0.593814 |
| 2 3 | 2 1 | 113 | | -0.349007 |
| 3 2 | 1 1 | 81 | | 0.593814 |
| 3 2 | 2 1 | 82 | | 0.349007 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 14075 | 0.005581 |
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.014474 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.009575 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.009575 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | (-) 28376 | -0.005997 |
| 4 2 2 1 | 4 1 1 5 | 159 125 | (-) 28183 | 0.006937 |
| 4 2 2 1 | 4 2 1 5 | 159 126 | (-) 28409 | 0.005684 |
| 1 2 3 1 | 40 1 1 5 | 211 125 | (-) 28235 | 0.006937 |
| 1 2 3 1 | 40 2 1 5 | 211 126 | (-) 28461 | 0.005684 |
| 3 1 1 2 | 1 1 5 1 | 125 156 | (-) 35155 | 0.006937 |
| 3 1 1 2 | 2 1 5 1 | 126 156 | (-) 35156 | 0.005684 |
| 3 1 1 2 | 1 20 5 1 | 125 175 | (-) 39449 | -0.006937 |
| 3 1 1 2 | 2 20 5 1 | 126 175 | (-) 39450 | -0.005684 |
| 4 1 1 1 | 4 27 1 4 | 4 192 | (+) 78202 | -0.005838 |
| 4 1 1 1 | 4 27 1 4 | 4 192 | (-) 78202 | 0.006192 |
| 4 1 1 1 | 6 27 1 4 | 6 192 | (+) 78204 | 0.007584 |
| 4 1 1 1 | 6 27 1 4 | 6 192 | (-) 78204 | -0.008873 |
| 4 1 1 1 | 11 27 1 4 | 11 192 | (+) 78209 | 0.011847 |
| 4 1 1 1 | 11 27 1 4 | 11 192 | (-) 78209 | -0.012847 |
| 4 1 1 1 | 13 27 1 4 | 13 192 | (+) 78211 | 0.005550 |
| 4 1 1 1 | 13 27 1 4 | 13 192 | (-) 78211 | -0.005685 |
| 4 1 1 1 | 3 27 2 4 | 19 192 | (+) 78217 | -0.007278 |
| 4 1 1 1 | 3 27 2 4 | 19 192 | (-) 78217 | 0.007728 |
| 4 1 1 1 | 11 27 4 4 | 59 192 | (+) 78257 | -0.006447 |
| 4 1 1 1 | 12 27 4 4 | 60 192 | (+) 78258 | 0.005535 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | -0.009853 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | 0.006368 |
| 4 1 1 1 | 15 27 4 4 | 63 192 | (+) 78261 | -0.006012 |
| 4 1 1 1 | 15 27 4 4 | 63 192 | (-) 78261 | 0.006583 |
| 4 1 1 1 | 16 27 4 4 | 64 192 | (+) 78262 | -0.007660 |
| 4 1 1 1 | 16 27 4 4 | 64 192 | (-) 78262 | 0.006961 |
| 4 1 1 1 | 2 27 5 4 | 66 192 | (+) 78264 | -0.008244 |
| 4 1 1 1 | 2 27 5 4 | 66 192 | (-) 78264 | 0.006717 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.020590 |
| 4 1 1 1 | 4 28 1 4 | 4 193 | (-) 78344 | 0.015103 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | (+) 78345 | 0.013485 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | (-) 78345 | -0.014098 |
| 4 1 1 1 | 7 28 1 4 | 7 193 | (+) 78347 | 0.010623 |
| 4 1 1 1 | 7 28 1 4 | 7 193 | (-) 78347 | -0.011376 |
| 4 1 1 1 | 8 28 1 4 | 8 193 | (+) 78348 | -0.009198 |
| 4 1 1 1 | 8 28 1 4 | 8 193 | (-) 78348 | 0.007260 |
| 4 1 1 1 | 16 29 4 4 | 64 194 | (+) 78546 | 0.005962 |
| 4 1 1 1 | 16 29 4 4 | 64 194 | (-) 78546 | -0.007244 |
| 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | 0.013735 |
| 4 1 1 1 | 10 30 2 4 | 26 195 | (-) 78650 | 0.011523 |
| 4 1 1 1 | 11 30 2 4 | 27 195 | (-) 78651 | -0.008109 |
| 4 1 1 1 | 13 30 2 4 | 29 195 | (-) 78653 | -0.007215 |
| 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | 0.011251 |
| 4 1 1 1 | 9 30 4 4 | 57 195 | (-) 78681 | 0.011700 |
| 4 1 1 1 | 10 30 4 4 | 58 195 | (+) 78682 | 0.006366 |
| 4 1 1 1 | 10 30 4 4 | 58 195 | (-) 78682 | -0.006815 |
| 4 1 1 1 | 12 30 4 4 | 60 195 | (-) 78684 | -0.006205 |
| 4 1 1 1 | 13 30 4 4 | 61 195 | (+) 78685 | -0.005974 |
| 4 1 1 1 | 2 45 3 5 | 34 265 | (+) 88598 | -0.006029 |
| 4 1 1 1 | 2 45 3 5 | 34 265 | (-) 88598 | 0.006753 |
| 4 1 1 1 | 9 45 3 5 | 41 265 | (+) 88605 | -0.005791 |
| 4 1 1 1 | 9 45 3 5 | 41 265 | (-) 88605 | 0.007207 |
| 4 1 1 1 | 2 46 1 5 | 2 266 | (+) 88708 | 0.006012 |
| 4 1 1 1 | 2 46 1 5 | 2 266 | (-) 88708 | -0.006583 |
| 4 1 1 1 | 3 46 1 5 | 3 266 | (+) 88709 | 0.007660 |
| 4 1 1 1 | 3 46 1 5 | 3 266 | (-) 88709 | -0.006961 |
| 4 1 1 1 | 5 46 1 5 | 5 266 | (+) 88711 | 0.008244 |
| 4 1 1 1 | 5 46 1 5 | 5 266 | (-) 88711 | -0.006717 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | -0.020590 |
| 4 1 1 1 | 6 46 4 5 | 54 266 | (-) 88760 | -0.015103 |
| 4 1 1 1 | 7 46 4 5 | 55 266 | (-) 88761 | 0.014098 |
| 4 1 1 1 | 9 46 4 5 | 57 266 | (-) 88763 | 0.011376 |
| 4 1 1 1 | 10 46 4 5 | 58 266 | (-) 88764 | -0.007260 |
| 4 1 1 1 | 3 48 1 5 | 3 268 | (+) 88993 | -0.005962 |
| 4 1 1 1 | 3 48 1 5 | 3 268 | (-) 88993 | 0.007244 |
| 4 1 1 1 | 3 48 4 5 | 51 268 | (+) 89041 | 0.007662 |
| 4 1 1 1 | 3 48 4 5 | 51 268 | (-) 89041 | -0.008279 |
| 4 1 1 1 | 5 48 4 5 | 53 268 | (+) 89043 | 0.007589 |
| 4 1 1 1 | 7 48 4 5 | 55 268 | (+) 89045 | 0.005802 |
| 4 1 1 1 | 7 48 4 5 | 55 268 | (-) 89045 | -0.006360 |
| 4 1 1 1 | 10 48 4 5 | 58 268 | (+) 89048 | 0.006719 |
| 4 1 1 1 | 1 51 2 5 | 17 271 | (+) 89433 | 0.013485 |
| 4 1 1 1 | 2 51 2 5 | 18 271 | (+) 89434 | 0.006366 |
| 3 1 2 1 | 15 26 1 4 | 95 191 | (+) 78151 | 0.006029 |
| 3 1 2 1 | 15 26 1 4 | 95 191 | (-) 78151 | -0.006753 |
| 3 1 2 1 | 22 26 1 4 | 102 191 | (+) 78158 | 0.005791 |
| 3 1 2 1 | 22 26 1 4 | 102 191 | (-) 78158 | -0.007207 |
| 3 1 2 1 | 5 45 1 5 | 85 265 | (+) 88649 | 0.005838 |
| 3 1 2 1 | 5 45 1 5 | 85 265 | (-) 88649 | -0.006192 |
| 3 1 2 1 | 7 45 1 5 | 87 265 | (+) 88651 | -0.007584 |
| 3 1 2 1 | 7 45 1 5 | 87 265 | (-) 88651 | 0.008873 |
| 3 1 2 1 | 12 45 1 5 | 92 265 | (+) 88656 | -0.011847 |
| 3 1 2 1 | 12 45 1 5 | 92 265 | (-) 88656 | 0.012847 |
| 3 1 2 1 | 14 45 1 5 | 94 265 | (+) 88658 | -0.005550 |
| 3 1 2 1 | 14 45 1 5 | 94 265 | (-) 88658 | 0.005685 |
| 3 1 2 1 | 20 45 1 5 | 100 265 | (+) 88664 | 0.007278 |
| 3 1 2 1 | 20 45 1 5 | 100 265 | (-) 88664 | -0.007728 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.026020 |
| 3 1 2 1 | 5 46 1 5 | 85 266 | (-) 88791 | -0.017587 |
| 3 1 2 1 | 6 46 1 5 | 86 266 | (-) 88792 | 0.016496 |
| 3 1 2 1 | 8 46 1 5 | 88 266 | (-) 88794 | 0.014014 |
| 3 1 2 1 | 9 46 1 5 | 89 266 | (-) 88795 | -0.008309 |
| 3 1 2 1 | 13 46 1 5 | 93 266 | (-) 88799 | 0.006119 |
| 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | -0.011251 |
| 3 1 2 1 | 27 48 1 5 | 107 268 | (-) 89097 | -0.011700 |
| 3 1 2 1 | 28 48 1 5 | 108 268 | (-) 89098 | 0.006815 |
| 3 1 2 1 | 30 48 1 5 | 110 268 | (-) 89100 | 0.006205 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.026020 |
| 2 1 3 1 | 4 27 1 4 | 115 192 | (-) 78313 | 0.017587 |
| 2 1 3 1 | 5 27 1 4 | 116 192 | (-) 78314 | -0.016496 |
| 2 1 3 1 | 7 27 1 4 | 118 192 | (-) 78316 | -0.014014 |
| 2 1 3 1 | 8 27 1 4 | 119 192 | (-) 78317 | 0.008309 |
| 2 1 3 1 | 12 27 1 4 | 123 192 | (-) 78321 | -0.006119 |
| 2 1 3 1 | 1 29 1 4 | 112 194 | (+) 78594 | -0.007662 |
| 2 1 3 1 | 1 29 1 4 | 112 194 | (-) 78594 | 0.008279 |
| 2 1 3 1 | 3 29 1 4 | 114 194 | (+) 78596 | -0.007589 |
| 2 1 3 1 | 5 29 1 4 | 116 194 | (+) 78598 | -0.005802 |
| 2 1 3 1 | 5 29 1 4 | 116 194 | (-) 78598 | 0.006360 |
| 2 1 3 1 | 8 29 1 4 | 119 194 | (+) 78601 | -0.006719 |
| 2 1 3 1 | 29 45 1 5 | 140 265 | (+) 88704 | 0.006447 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | (+) 88705 | -0.005535 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | 0.009853 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | -0.006368 |
| 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | -0.013735 |
| 2 1 3 1 | 27 48 1 5 | 138 268 | (-) 89128 | -0.011523 |
| 2 1 3 1 | 28 48 1 5 | 139 268 | (-) 89129 | 0.008109 |
| 2 1 3 1 | 30 48 1 5 | 141 268 | (-) 89131 | 0.007215 |
| 2 1 3 1 | 12 55 1 5 | 123 275 | (+) 90107 | 0.010623 |
| 4 2 1 2 | 2 3 3 1 | 34 278 | (+) 90444 | -0.009198 |
| 4 2 1 2 | 3 3 3 1 | 35 278 | (+) 90445 | -0.005974 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.198149
Printed all double excitations greater than 0.005430
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 337
Number of t2 amplitudes : 118408
Total number of amplitudes in ccsd : 118745
Iter. 1: Coupled cluster RSTAR energy : -124.5615889917566363
Iter. 1: Coupled cluster CCSD energy : -124.5609950897039369
Iter. 2: Coupled cluster CCSD energy : -124.5688091749863844
Iter. 3: Coupled cluster CCSD energy : -124.5695133453418038
Iter. 4: Coupled cluster CCSD energy : -124.5690944069748838
Iter. 5: Coupled cluster CCSD energy : -124.5691340253270596
Iter. 6: Coupled cluster CCSD energy : -124.5691273705997730
Iter. 7: Coupled cluster CCSD energy : -124.5691268390196882
Iter. 8: Coupled cluster CCSD energy : -124.5691268392188249
CCSD energy converged to within 0.10D-07 is -124.569126839219
Final 2-norm of the CC vector function: 2.23285014D-05
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.1404192292
Total RSTAR energy: -124.5615889918
Total CCSD energy: -124.5691268392
+--------------------------------------------+
! 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: 118745
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 0.3154959993 8.5850828527
2 0.3535307825 9.6200619522
3 0.5084214362 13.8348510408
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.253630839954738
@@ 1 2 -124.215596056736345
@@ 1 3 -124.060705403027328
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5851 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4625 %
Double Excitation Contribution : 4.5375 %
||T1||/||T2|| : 4.5868
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.941373 |
| 1 1 | 2 5 | 222 | | -0.209988 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | 0.091784 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | 0.069179 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | 0.065812 |
| 1 1 1 1 | 8 1 5 5 | 228 221 | 26099 | 0.049452 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | 0.045720 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | 0.045720 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.195410
Printed all double excitations greater than 0.042603
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6201 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7982 %
Double Excitation Contribution : 5.2018 %
||T1||/||T2|| : 4.2690
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.222570 |
| 1 1 | 2 5 | 222 | | 0.937954 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.092813 |
| 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | 0.084675 |
| 1 1 1 1 | 5 2 5 5 | 225 222 | 25422 | 0.057001 |
| 1 1 1 1 | 6 2 5 5 | 226 222 | 25647 | -0.061315 |
| 1 1 1 1 | 8 2 5 5 | 228 222 | 26100 | 0.047566 |
| 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | -0.050249 |
| 2 2 1 1 | 2 2 5 5 | 126 126 | 64954 | -0.045789 |
| 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | -0.050249 |
| 3 3 1 1 | 2 2 5 5 | 126 126 | 90605 | -0.045789 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.194729
Printed all double excitations greater than 0.045615
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.8349 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.5331 %
Double Excitation Contribution : 20.4669 %
||T1||/||T2|| : 1.9713
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 5 | 223 | | 0.870650 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 5 5 | 125 125 | 64828 | 0.177003 |
| 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | 0.225049 |
| 3 3 1 1 | 1 1 5 5 | 125 125 | 90479 | 0.177003 |
| 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | 0.225049 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9602
Printed all single excitations greater than 0.178363
Printed all double excitations greater than 0.090481
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 237153
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 0.2862844939 7.7901973562
2 0.3262962017 8.8789713101
3 0.4784394215 13.0189989198
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.282842345342914
@@ 1 2 -124.242830637542014
@@ 1 3 -124.090687417710782
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7902 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1030 %
Double Excitation Contribution (+/-): 0.1339 % / 0.7631 %
||T1||/||T2|| : 10.5112
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.947221 |
| 1 1 | 3 5 | 223 | | 0.230469 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.027092 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.025751 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | (-) 25421 | 0.023027 |
| 1 1 1 1 | 8 1 5 5 | 228 221 | (-) 26099 | 0.027217 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.020828 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.020828 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.199101
Printed all double excitations greater than 0.018942
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8790 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1838 %
Double Excitation Contribution (+/-): 0.0674 % / 0.7488 %
||T1||/||T2|| : 11.0234
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 222 | | 0.968595 |
| 1 1 | 6 5 | 226 | | -0.202708 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.039387 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | 0.026257 |
| 1 1 1 1 | 5 2 5 5 | 225 222 | (-) 25422 | 0.022182 |
| 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | -0.024112 |
| 1 1 1 1 | 8 2 5 5 | 228 222 | (-) 26100 | 0.021584 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.199182
Printed all double excitations greater than 0.018069
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.0190 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8655 %
Double Excitation Contribution (+/-): 0.1647 % / 0.9697 %
||T1||/||T2|| : 9.3351
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | -0.244758 |
| 1 1 | 3 5 | 223 | | 0.906996 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | -0.049824 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9408
Printed all single excitations greater than 0.198862
Printed all double excitations greater than 0.021303
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 108480
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 0.2518286412 6.8526059115
2 0.3814969569 10.3810602683
3 0.5635022825 15.3336771124
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.317298197991349
@@ 2 2 -124.187629882349100
@@ 2 3 -124.005624556715148
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8526 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9228 %
Double Excitation Contribution : 5.0772 %
||T1||/||T2|| : 4.3239
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.900933 |
| 2 1 | 2 5 | 126 | | 0.348437 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.081192 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | 0.075935 |
| 1 1 2 1 | 47 21 1 4 | 202 186 | 42012 | -0.046895 |
| 1 1 2 1 | 51 21 1 4 | 206 186 | 42016 | 0.053278 |
| 3 3 2 1 | 25 10 1 4 | 105 103 | 90751 | -0.046895 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.194857
Printed all double excitations greater than 0.045065
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.3811 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1814 %
Double Excitation Contribution : 5.8186 %
||T1||/||T2|| : 4.0232
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | -0.346790 |
| 2 1 | 2 5 | 126 | | 0.879543 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 24 23 3 4 | 86 188 | 42348 | 0.048823 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.099539 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.119176 |
| 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | 0.069508 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9619
Printed all single excitations greater than 0.194094
Printed all double excitations greater than 0.048244
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3337 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.4353 %
Double Excitation Contribution : 18.5647 %
||T1||/||T2|| : 2.0944
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 5 | 127 | | 0.878969 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 22 23 3 4 | 84 188 | 42346 | -0.101800 |
| 2 1 1 1 | 23 23 3 4 | 85 188 | 42347 | 0.203150 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.128461 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.220462 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | -0.097173 |
| 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | -0.096023 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9529
Printed all single excitations greater than 0.180483
Printed all double excitations greater than 0.086174
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 216734
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 0.1520752883 4.1381790985
2 0.3639938402 9.9047762359
3 0.5647298507 15.3670809413
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.417051550927425
@@ 2 2 -124.205132999011255
@@ 2 3 -124.004396988552671
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1382 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4901 %
Double Excitation Contribution (+/-): 0.0673 % / 0.4425 %
||T1||/||T2|| : 13.9687
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.803653 |
| 2 1 | 2 5 | 126 | | 0.573848 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | -0.023478 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.014519 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | -0.015452 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | -0.016030 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.199489
Printed all double excitations greater than 0.014281
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9048 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8856 %
Double Excitation Contribution (+/-): 0.1026 % / 1.0118 %
||T1||/||T2|| : 9.4198
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | -0.579429 |
| 2 1 | 2 5 | 126 | | 0.783594 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | 0.022399 |
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.043902 |
| 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.027219 |
| 2 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.028611 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | 0.022281 |
| 1 1 2 1 | 51 21 1 4 | 206 186 | (-) 42016 | 0.022829 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.198882
Printed all double excitations greater than 0.021113
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3671 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4092 %
Double Excitation Contribution (+/-): 0.1261 % / 1.4647 %
||T1||/||T2|| : 7.8652
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 5 | 127 | | 0.976001 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.031670 |
| 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.034047 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | -0.026809 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.029645 |
| 1 1 2 1 | 40 24 1 4 | 195 189 | (-) 42683 | -0.039877 |
| 1 1 2 1 | 41 24 1 4 | 196 189 | (-) 42684 | -0.030625 |
| 1 1 2 1 | 42 24 1 4 | 197 189 | (-) 42685 | -0.027311 |
| 1 1 2 1 | 44 24 1 4 | 199 189 | (-) 42687 | -0.026644 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.198403
Printed all double excitations greater than 0.025225
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 108480
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 0.2518286412 6.8526059115
2 0.3814969569 10.3810602683
3 0.5635022825 15.3336771124
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.317298197991349
@@ 3 2 -124.187629882348986
@@ 3 3 -124.005624556715176
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8526 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9228 %
Double Excitation Contribution : 5.0772 %
||T1||/||T2|| : 4.3239
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.900933 |
| 3 1 | 2 5 | 126 | | 0.348437 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.081192 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | 0.075935 |
| 1 1 3 1 | 31 21 1 4 | 202 186 | 42012 | 0.046895 |
| 1 1 3 1 | 35 21 1 4 | 206 186 | 42016 | 0.053278 |
| 3 2 2 1 | 25 10 1 4 | 105 103 | 90751 | -0.046895 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.194857
Printed all double excitations greater than 0.045065
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.3811 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1814 %
Double Excitation Contribution : 5.8186 %
||T1||/||T2|| : 4.0232
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | -0.346790 |
| 3 1 | 2 5 | 126 | | 0.879543 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 24 23 3 4 | 86 188 | 42348 | 0.048823 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.099539 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.119176 |
| 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | 0.069508 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9619
Printed all single excitations greater than 0.194094
Printed all double excitations greater than 0.048244
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3337 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.4353 %
Double Excitation Contribution : 18.5647 %
||T1||/||T2|| : 2.0944
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 5 | 127 | | 0.878969 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 22 23 3 4 | 84 188 | 42346 | -0.101800 |
| 3 1 1 1 | 23 23 3 4 | 85 188 | 42347 | 0.203150 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.128461 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.220462 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | -0.097173 |
| 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | -0.096023 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9529
Printed all single excitations greater than 0.180483
Printed all double excitations greater than 0.086174
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 216734
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 0.1520752883 4.1381790985
2 0.3639938402 9.9047762360
3 0.5647298507 15.3670809413
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.417051550927440
@@ 3 2 -124.205132999011141
@@ 3 3 -124.004396988552699
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1382 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4901 %
Double Excitation Contribution (+/-): 0.0673 % / 0.4425 %
||T1||/||T2|| : 13.9687
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.803653 |
| 3 1 | 2 5 | 126 | | 0.573848 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | -0.023478 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.014519 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | -0.015452 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | -0.016030 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.199489
Printed all double excitations greater than 0.014281
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9048 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8856 %
Double Excitation Contribution (+/-): 0.1026 % / 1.0118 %
||T1||/||T2|| : 9.4198
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | -0.579429 |
| 3 1 | 2 5 | 126 | | 0.783594 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | 0.022399 |
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.043902 |
| 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.027219 |
| 3 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.028611 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | 0.022281 |
| 1 1 3 1 | 35 21 1 4 | 206 186 | (-) 42016 | 0.022829 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.198882
Printed all double excitations greater than 0.021113
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3671 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4092 %
Double Excitation Contribution (+/-): 0.1261 % / 1.4647 %
||T1||/||T2|| : 7.8652
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 5 | 127 | | 0.976001 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.031670 |
| 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.034047 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | -0.026809 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.029645 |
| 1 1 3 1 | 24 24 1 4 | 195 189 | (-) 42683 | -0.039877 |
| 1 1 3 1 | 25 24 1 4 | 196 189 | (-) 42684 | -0.030625 |
| 1 1 3 1 | 26 24 1 4 | 197 189 | (-) 42685 | -0.027311 |
| 1 1 3 1 | 28 24 1 4 | 199 189 | (-) 42687 | -0.026644 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.198403
Printed all double excitations greater than 0.025225
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 99072
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 0.4500009754 12.2451494362
2 0.5314699056 14.4620317986
3 0.5392743164 14.6744006191
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.119125863827563
@@ 4 2 -124.037656933572279
@@ 4 3 -124.029852522783088
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2451 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 46.0343 %
Double Excitation Contribution : 53.9657 %
||T1||/||T2|| : 0.9236
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 65 | | 0.640734 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.467387 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.347727 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.347727 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | -0.213459 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9573
Printed all single excitations greater than 0.135697
Printed all double excitations greater than 0.146923
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.4620 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.6178 %
Double Excitation Contribution : 12.3822 %
||T1||/||T2|| : 2.6601
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 | 112 | | 0.446587 |
| 2 3 | 2 1 | 113 | | 0.263552 |
| 3 2 | 1 1 | 81 | | 0.446587 |
| 3 2 | 2 1 | 82 | | 0.263552 |
| 4 1 | 1 5 | 65 | | 0.565146 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.168543 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.126230 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.126230 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9578
Printed all single excitations greater than 0.187209
Printed all double excitations greater than 0.070377
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6744 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0953 %
Double Excitation Contribution : 5.9047 %
||T1||/||T2|| : 3.9919
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 | 112 | | 0.573869 |
| 2 3 | 2 1 | 113 | | 0.349889 |
| 3 2 | 1 1 | 81 | | -0.573869 |
| 3 2 | 2 1 | 82 | | -0.349889 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.036411 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.036411 |
| 4 2 2 1 | 15 1 1 3 | 170 63 | 14182 | 0.009795 |
| 4 2 2 1 | 4 1 1 5 | 159 125 | 28183 | -0.023730 |
| 4 2 2 1 | 9 1 1 5 | 164 125 | 28188 | 0.011418 |
| 4 2 2 1 | 4 2 1 5 | 159 126 | 28409 | -0.020158 |
| 4 2 2 1 | 9 2 1 5 | 164 126 | 28414 | 0.011951 |
| 1 2 3 1 | 43 1 1 3 | 214 63 | 14226 | 0.009795 |
| 1 2 3 1 | 40 1 1 5 | 211 125 | 28235 | -0.023730 |
| 1 2 3 1 | 41 1 1 5 | 212 125 | 28236 | -0.011418 |
| 1 2 3 1 | 40 2 1 5 | 211 126 | 28461 | -0.020158 |
| 1 2 3 1 | 41 2 1 5 | 212 126 | 28462 | -0.011951 |
| 3 1 1 2 | 1 1 5 1 | 125 156 | 35155 | 0.023730 |
| 3 1 1 2 | 2 1 5 1 | 126 156 | 35156 | 0.020158 |
| 3 1 1 2 | 1 2 5 1 | 125 157 | 35381 | 0.011418 |
| 3 1 1 2 | 2 2 5 1 | 126 157 | 35382 | 0.011951 |
| 3 1 1 2 | 1 4 3 1 | 63 159 | 35771 | -0.009795 |
| 3 1 1 2 | 1 20 5 1 | 125 175 | 39449 | -0.023730 |
| 3 1 1 2 | 2 20 5 1 | 126 175 | 39450 | -0.020158 |
| 3 1 1 2 | 1 25 5 1 | 125 180 | 40579 | 0.011418 |
| 3 1 1 2 | 2 25 5 1 | 126 180 | 40580 | 0.011951 |
| 3 1 1 2 | 1 31 3 1 | 63 186 | 41873 | 0.009795 |
| 4 1 1 1 | 7 45 1 3 | 7 155 | 72951 | -0.016371 |
| 4 1 1 1 | 8 45 1 3 | 8 155 | 72952 | -0.013100 |
| 4 1 1 1 | 4 27 1 4 | 4 192 | 78202 | 0.009935 |
| 4 1 1 1 | 6 27 1 4 | 6 192 | 78204 | -0.012771 |
| 4 1 1 1 | 11 27 1 4 | 11 192 | 78209 | -0.019992 |
| 4 1 1 1 | 3 27 2 4 | 19 192 | 78217 | 0.012500 |
| 4 1 1 1 | 11 27 4 4 | 59 192 | 78257 | 0.020751 |
| 4 1 1 1 | 12 27 4 4 | 60 192 | 78258 | -0.011884 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | 0.015818 |
| 4 1 1 1 | 14 27 4 4 | 62 192 | 78260 | -0.016371 |
| 4 1 1 1 | 15 27 4 4 | 63 192 | 78261 | 0.019998 |
| 4 1 1 1 | 16 27 4 4 | 64 192 | 78262 | 0.016639 |
| 4 1 1 1 | 2 27 5 4 | 66 192 | 78264 | 0.014678 |
| 4 1 1 1 | 6 27 5 4 | 70 192 | 78268 | 0.012189 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.037987 |
| 4 1 1 1 | 4 28 1 4 | 4 193 | 78344 | 0.027935 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | 78345 | -0.025164 |
| 4 1 1 1 | 7 28 1 4 | 7 193 | 78347 | -0.020033 |
| 4 1 1 1 | 8 28 1 4 | 8 193 | 78348 | 0.014843 |
| 4 1 1 1 | 16 29 4 4 | 64 194 | 78546 | -0.012436 |
| 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | 0.023077 |
| 4 1 1 1 | 10 30 2 4 | 26 195 | 78650 | 0.021175 |
| 4 1 1 1 | 11 30 2 4 | 27 195 | 78651 | -0.016978 |
| 4 1 1 1 | 13 30 2 4 | 29 195 | 78653 | -0.014795 |
| 4 1 1 1 | 14 30 2 4 | 30 195 | 78654 | 0.011243 |
| 4 1 1 1 | 8 30 4 4 | 56 195 | 78680 | 0.023982 |
| 4 1 1 1 | 9 30 4 4 | 57 195 | 78681 | 0.021175 |
| 4 1 1 1 | 10 30 4 4 | 58 195 | 78682 | -0.014294 |
| 4 1 1 1 | 12 30 4 4 | 60 195 | 78684 | -0.011252 |
| 4 1 1 1 | 13 30 4 4 | 61 195 | 78685 | 0.010031 |
| 4 1 1 1 | 2 45 3 5 | 34 265 | 88598 | 0.011725 |
| 4 1 1 1 | 9 45 3 5 | 41 265 | 88605 | 0.012866 |
| 4 1 1 1 | 1 46 1 5 | 1 266 | 88707 | -0.016371 |
| 4 1 1 1 | 2 46 1 5 | 2 266 | 88708 | -0.019998 |
| 4 1 1 1 | 3 46 1 5 | 3 266 | 88709 | -0.016639 |
| 4 1 1 1 | 5 46 1 5 | 5 266 | 88711 | -0.014678 |
| 4 1 1 1 | 9 46 1 5 | 9 266 | 88715 | -0.012189 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.037987 |
| 4 1 1 1 | 6 46 4 5 | 54 266 | 88760 | -0.027935 |
| 4 1 1 1 | 7 46 4 5 | 55 266 | 88761 | 0.025164 |
| 4 1 1 1 | 9 46 4 5 | 57 266 | 88763 | 0.020033 |
| 4 1 1 1 | 10 46 4 5 | 58 266 | 88764 | -0.014843 |
| 4 1 1 1 | 3 48 1 5 | 3 268 | 88993 | 0.012436 |
| 4 1 1 1 | 3 48 4 5 | 51 268 | 89041 | -0.029590 |
| 4 1 1 1 | 5 48 4 5 | 53 268 | 89043 | -0.014565 |
| 4 1 1 1 | 6 48 4 5 | 54 268 | 89044 | -0.013100 |
| 4 1 1 1 | 7 48 4 5 | 55 268 | 89045 | -0.020798 |
| 4 1 1 1 | 10 48 4 5 | 58 268 | 89048 | -0.010539 |
| 4 1 1 1 | 4 53 2 5 | 20 273 | 89720 | -0.009820 |
| 4 1 1 1 | 4 55 5 5 | 68 275 | 90052 | 0.010368 |
| 3 1 2 1 | 15 26 1 4 | 95 191 | 78151 | -0.011725 |
| 3 1 2 1 | 22 26 1 4 | 102 191 | 78158 | -0.012866 |
| 3 1 2 1 | 1 34 1 4 | 81 199 | 79273 | 0.009820 |
| 3 1 2 1 | 5 45 1 5 | 85 265 | 88649 | -0.009935 |
| 3 1 2 1 | 7 45 1 5 | 87 265 | 88651 | 0.012771 |
| 3 1 2 1 | 12 45 1 5 | 92 265 | 88656 | 0.019992 |
| 3 1 2 1 | 20 45 1 5 | 100 265 | 88664 | -0.012500 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.037987 |
| 3 1 2 1 | 5 46 1 5 | 85 266 | 88791 | -0.028839 |
| 3 1 2 1 | 6 46 1 5 | 86 266 | 88792 | 0.029735 |
| 3 1 2 1 | 8 46 1 5 | 88 266 | 88794 | 0.025512 |
| 3 1 2 1 | 9 46 1 5 | 89 266 | 88795 | -0.017373 |
| 3 1 2 1 | 13 46 1 5 | 93 266 | 88799 | 0.011189 |
| 3 1 2 1 | 14 46 1 5 | 94 266 | 88800 | -0.010181 |
| 3 1 2 1 | 26 48 1 5 | 106 268 | 89096 | -0.023982 |
| 3 1 2 1 | 27 48 1 5 | 107 268 | 89097 | -0.021175 |
| 3 1 2 1 | 28 48 1 5 | 108 268 | 89098 | 0.014294 |
| 3 1 2 1 | 30 48 1 5 | 110 268 | 89100 | 0.011252 |
| 3 1 2 1 | 31 48 1 5 | 111 268 | 89101 | -0.010031 |
| 2 1 3 1 | 7 44 1 3 | 118 154 | 72920 | 0.016371 |
| 2 1 3 1 | 8 44 1 3 | 119 154 | 72921 | 0.013100 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.037987 |
| 2 1 3 1 | 4 27 1 4 | 115 192 | 78313 | 0.028839 |
| 2 1 3 1 | 5 27 1 4 | 116 192 | 78314 | -0.029735 |
| 2 1 3 1 | 7 27 1 4 | 118 192 | 78316 | -0.025512 |
| 2 1 3 1 | 8 27 1 4 | 119 192 | 78317 | 0.017373 |
| 2 1 3 1 | 12 27 1 4 | 123 192 | 78321 | -0.011189 |
| 2 1 3 1 | 13 27 1 4 | 124 192 | 78322 | 0.010181 |
| 2 1 3 1 | 1 29 1 4 | 112 194 | 78594 | 0.029590 |
| 2 1 3 1 | 3 29 1 4 | 114 194 | 78596 | 0.014565 |
| 2 1 3 1 | 4 29 1 4 | 115 194 | 78597 | -0.013100 |
| 2 1 3 1 | 5 29 1 4 | 116 194 | 78598 | 0.020798 |
| 2 1 3 1 | 8 29 1 4 | 119 194 | 78601 | 0.010539 |
| 2 1 3 1 | 18 36 1 4 | 129 201 | 79605 | -0.010368 |
| 2 1 3 1 | 29 45 1 5 | 140 265 | 88704 | -0.020751 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | 88705 | 0.011884 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | -0.015818 |
| 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | -0.023077 |
| 2 1 3 1 | 27 48 1 5 | 138 268 | 89128 | -0.021175 |
| 2 1 3 1 | 28 48 1 5 | 139 268 | 89129 | 0.016978 |
| 2 1 3 1 | 30 48 1 5 | 141 268 | 89131 | 0.014795 |
| 2 1 3 1 | 31 48 1 5 | 142 268 | 89132 | -0.011243 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.194005
Printed all double excitations greater than 0.009720
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 198002
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 0.4692817685 12.7698065062
2 0.4872982923 13.2600610579
3 0.5262354231 14.3195942836
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.099845070689980
@@ 4 2 -124.081828546870526
@@ 4 3 -124.042891416091209
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.7698 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 34.0740 %
Double Excitation Contribution (+/-): 0.6006 % / 65.3254 %
||T1||/||T2|| : 0.7189
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 | 112 | | -0.344685 |
| 2 3 | 2 1 | 113 | | -0.215333 |
| 3 2 | 1 1 | 81 | | 0.344685 |
| 3 2 | 2 1 | 82 | | 0.215333 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.508819 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.386198 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.386198 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | (-) 28376 | -0.240933 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.116746
Printed all double excitations greater than 0.162390
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2601 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8562 %
Double Excitation Contribution (+/-): 0.1222 % / 1.0216 %
||T1||/||T2|| : 9.2965
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 65 | | 0.952066 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.021960 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.021960 |
| 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | -0.040712 |
| 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | -0.027861 |
| 4 1 1 1 | 1 44 5 3 | 65 154 | (-) 72867 | -0.030022 |
| 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | -0.026454 |
| 4 1 1 1 | 6 44 5 3 | 70 154 | (-) 72872 | -0.026519 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9551
Printed all single excitations greater than 0.198853
Printed all double excitations greater than 0.021390
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3196 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1324 %
Double Excitation Contribution (+/-): 0.3664 % / 1.5012 %
||T1||/||T2|| : 7.2487
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 | 112 | | 0.559552 |
| 2 3 | 2 1 | 113 | | 0.350509 |
| 3 2 | 1 1 | 81 | | 0.559552 |
| 3 2 | 2 1 | 82 | | 0.350509 |
| 4 1 | 1 5 | 65 | | -0.249399 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.024976 |
| 3 2 1 1 | 4 1 5 5 | 128 125 | (-) 28152 | 0.007959 |
| 3 2 1 1 | 5 1 5 5 | 129 125 | (-) 28153 | 0.006711 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.024976 |
| 3 2 1 1 | 1 4 5 5 | 125 128 | (-) 28827 | -0.007959 |
| 3 2 1 1 | 1 5 5 5 | 125 129 | (-) 29053 | -0.006711 |
| 4 2 2 1 | 3 1 1 5 | 158 125 | (-) 28182 | 0.007117 |
| 4 2 2 1 | 4 1 1 5 | 159 125 | (-) 28183 | 0.009194 |
| 4 2 2 1 | 2 2 1 5 | 157 126 | (-) 28407 | -0.006401 |
| 4 2 2 1 | 4 2 1 5 | 159 126 | (-) 28409 | 0.008416 |
| 4 2 2 1 | 6 2 1 5 | 161 126 | (-) 28411 | 0.006165 |
| 1 2 3 1 | 40 1 1 5 | 211 125 | (-) 28235 | -0.015632 |
| 1 2 3 1 | 41 1 1 5 | 212 125 | (-) 28236 | -0.007217 |
| 1 2 3 1 | 40 2 1 5 | 211 126 | (-) 28461 | -0.013240 |
| 1 2 3 1 | 41 2 1 5 | 212 126 | (-) 28462 | -0.006902 |
| 3 1 1 2 | 1 1 5 1 | 125 156 | (-) 35155 | 0.015632 |
| 3 1 1 2 | 2 1 5 1 | 126 156 | (-) 35156 | 0.013240 |
| 3 1 1 2 | 1 2 5 1 | 125 157 | (-) 35381 | 0.007217 |
| 3 1 1 2 | 2 2 5 1 | 126 157 | (-) 35382 | 0.006902 |
| 3 1 1 2 | 2 18 5 1 | 126 173 | (-) 38998 | 0.006401 |
| 3 1 1 2 | 1 19 5 1 | 125 174 | (-) 39223 | -0.007117 |
| 3 1 1 2 | 1 20 5 1 | 125 175 | (-) 39449 | 0.009194 |
| 3 1 1 2 | 2 20 5 1 | 126 175 | (-) 39450 | 0.008416 |
| 3 1 1 2 | 2 22 5 1 | 126 177 | (-) 39902 | -0.006165 |
| 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.013217 |
| 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | 0.008571 |
| 4 1 1 1 | 1 44 5 3 | 65 154 | (-) 72867 | 0.009066 |
| 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | 0.008003 |
| 4 1 1 1 | 6 44 5 3 | 70 154 | (-) 72872 | 0.007463 |
| 4 1 1 1 | 6 27 1 4 | 6 192 | (-) 78204 | -0.006279 |
| 4 1 1 1 | 11 27 1 4 | 11 192 | (+) 78209 | 0.008085 |
| 4 1 1 1 | 11 27 1 4 | 11 192 | (-) 78209 | -0.009865 |
| 4 1 1 1 | 3 27 2 4 | 19 192 | (-) 78217 | 0.006149 |
| 4 1 1 1 | 11 27 4 4 | 59 192 | (+) 78257 | -0.009477 |
| 4 1 1 1 | 11 27 4 4 | 59 192 | (-) 78257 | 0.010405 |
| 4 1 1 1 | 12 27 4 4 | 60 192 | (+) 78258 | 0.006522 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | -0.011304 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | 0.007490 |
| 4 1 1 1 | 14 27 4 4 | 62 192 | (-) 78260 | -0.007904 |
| 4 1 1 1 | 15 27 4 4 | 63 192 | (+) 78261 | -0.007469 |
| 4 1 1 1 | 15 27 4 4 | 63 192 | (-) 78261 | 0.009808 |
| 4 1 1 1 | 16 27 4 4 | 64 192 | (+) 78262 | -0.008899 |
| 4 1 1 1 | 16 27 4 4 | 64 192 | (-) 78262 | 0.007944 |
| 4 1 1 1 | 2 27 5 4 | 66 192 | (+) 78264 | -0.008886 |
| 4 1 1 1 | 2 27 5 4 | 66 192 | (-) 78264 | 0.007163 |
| 4 1 1 1 | 6 27 5 4 | 70 192 | (-) 78268 | 0.006026 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.014073 |
| 4 1 1 1 | 4 28 1 4 | 4 193 | (-) 78344 | 0.011044 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | (+) 78345 | 0.008009 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | (-) 78345 | -0.011369 |
| 4 1 1 1 | 7 28 1 4 | 7 193 | (+) 78347 | 0.006819 |
| 4 1 1 1 | 7 28 1 4 | 7 193 | (-) 78347 | -0.009338 |
| 4 1 1 1 | 8 28 1 4 | 8 193 | (+) 78348 | -0.005986 |
| 4 1 1 1 | 8 28 1 4 | 8 193 | (-) 78348 | 0.006871 |
| 4 1 1 1 | 16 29 4 4 | 64 194 | (-) 78546 | -0.006381 |
| 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | 0.010826 |
| 4 1 1 1 | 10 30 2 4 | 26 195 | (-) 78650 | 0.009403 |
| 4 1 1 1 | 11 30 2 4 | 27 195 | (-) 78651 | -0.008336 |
| 4 1 1 1 | 13 30 2 4 | 29 195 | (-) 78653 | -0.007255 |
| 4 1 1 1 | 14 30 2 4 | 30 195 | (-) 78654 | 0.005555 |
| 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | 0.008851 |
| 4 1 1 1 | 9 30 4 4 | 57 195 | (-) 78681 | 0.008981 |
| 4 1 1 1 | 10 30 4 4 | 58 195 | (-) 78682 | -0.006590 |
| 4 1 1 1 | 12 30 4 4 | 60 195 | (-) 78684 | -0.005479 |
| 4 1 1 1 | 2 45 3 5 | 34 265 | (-) 88598 | -0.005740 |
| 4 1 1 1 | 9 45 3 5 | 41 265 | (-) 88605 | -0.006313 |
| 4 1 1 1 | 1 46 1 5 | 1 266 | (-) 88707 | 0.007904 |
| 4 1 1 1 | 2 46 1 5 | 2 266 | (+) 88708 | -0.007469 |
| 4 1 1 1 | 2 46 1 5 | 2 266 | (-) 88708 | 0.009808 |
| 4 1 1 1 | 3 46 1 5 | 3 266 | (+) 88709 | -0.008899 |
| 4 1 1 1 | 3 46 1 5 | 3 266 | (-) 88709 | 0.007944 |
| 4 1 1 1 | 5 46 1 5 | 5 266 | (+) 88711 | -0.008886 |
| 4 1 1 1 | 5 46 1 5 | 5 266 | (-) 88711 | 0.007163 |
| 4 1 1 1 | 9 46 1 5 | 9 266 | (-) 88715 | 0.006026 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.014073 |
| 4 1 1 1 | 6 46 4 5 | 54 266 | (-) 88760 | 0.011044 |
| 4 1 1 1 | 7 46 4 5 | 55 266 | (-) 88761 | -0.011369 |
| 4 1 1 1 | 9 46 4 5 | 57 266 | (-) 88763 | -0.009338 |
| 4 1 1 1 | 10 46 4 5 | 58 266 | (-) 88764 | 0.006871 |
| 4 1 1 1 | 3 48 1 5 | 3 268 | (-) 88993 | -0.006381 |
| 4 1 1 1 | 3 48 4 5 | 51 268 | (+) 89041 | -0.011695 |
| 4 1 1 1 | 3 48 4 5 | 51 268 | (-) 89041 | 0.014968 |
| 4 1 1 1 | 5 48 4 5 | 53 268 | (+) 89043 | -0.009521 |
| 4 1 1 1 | 5 48 4 5 | 53 268 | (-) 89043 | 0.007019 |
| 4 1 1 1 | 6 48 4 5 | 54 268 | (-) 89044 | 0.006218 |
| 4 1 1 1 | 7 48 4 5 | 55 268 | (+) 89045 | -0.007788 |
| 4 1 1 1 | 7 48 4 5 | 55 268 | (-) 89045 | 0.010419 |
| 4 1 1 1 | 10 48 4 5 | 58 268 | (+) 89048 | -0.007096 |
| 4 1 1 1 | 1 51 2 5 | 17 271 | (+) 89433 | -0.008009 |
| 3 1 2 1 | 15 26 1 4 | 95 191 | (-) 78151 | -0.005740 |
| 3 1 2 1 | 22 26 1 4 | 102 191 | (-) 78158 | -0.006313 |
| 3 1 2 1 | 7 45 1 5 | 87 265 | (-) 88651 | -0.006279 |
| 3 1 2 1 | 12 45 1 5 | 92 265 | (+) 88656 | 0.008085 |
| 3 1 2 1 | 12 45 1 5 | 92 265 | (-) 88656 | -0.009865 |
| 3 1 2 1 | 20 45 1 5 | 100 265 | (-) 88664 | 0.006149 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.017979 |
| 3 1 2 1 | 5 46 1 5 | 85 266 | (-) 88791 | 0.013429 |
| 3 1 2 1 | 6 46 1 5 | 86 266 | (-) 88792 | -0.014389 |
| 3 1 2 1 | 8 46 1 5 | 88 266 | (-) 88794 | -0.012602 |
| 3 1 2 1 | 9 46 1 5 | 89 266 | (-) 88795 | 0.008553 |
| 3 1 2 1 | 13 46 1 5 | 93 266 | (-) 88799 | -0.005542 |
| 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | 0.008851 |
| 3 1 2 1 | 27 48 1 5 | 107 268 | (-) 89097 | 0.008981 |
| 3 1 2 1 | 28 48 1 5 | 108 268 | (-) 89098 | -0.006590 |
| 3 1 2 1 | 30 48 1 5 | 110 268 | (-) 89100 | -0.005479 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.017979 |
| 2 1 3 1 | 4 27 1 4 | 115 192 | (-) 78313 | 0.013429 |
| 2 1 3 1 | 5 27 1 4 | 116 192 | (-) 78314 | -0.014389 |
| 2 1 3 1 | 7 27 1 4 | 118 192 | (-) 78316 | -0.012602 |
| 2 1 3 1 | 8 27 1 4 | 119 192 | (-) 78317 | 0.008553 |
| 2 1 3 1 | 12 27 1 4 | 123 192 | (-) 78321 | -0.005542 |
| 2 1 3 1 | 1 29 1 4 | 112 194 | (+) 78594 | -0.011695 |
| 2 1 3 1 | 1 29 1 4 | 112 194 | (-) 78594 | 0.014968 |
| 2 1 3 1 | 3 29 1 4 | 114 194 | (+) 78596 | -0.009521 |
| 2 1 3 1 | 3 29 1 4 | 114 194 | (-) 78596 | 0.007019 |
| 2 1 3 1 | 4 29 1 4 | 115 194 | (-) 78597 | -0.006218 |
| 2 1 3 1 | 5 29 1 4 | 116 194 | (+) 78598 | -0.007788 |
| 2 1 3 1 | 5 29 1 4 | 116 194 | (-) 78598 | 0.010419 |
| 2 1 3 1 | 8 29 1 4 | 119 194 | (+) 78601 | -0.007096 |
| 2 1 3 1 | 29 45 1 5 | 140 265 | (+) 88704 | -0.009477 |
| 2 1 3 1 | 29 45 1 5 | 140 265 | (-) 88704 | 0.010405 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | (+) 88705 | 0.006522 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | -0.011304 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | 0.007490 |
| 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | 0.010826 |
| 2 1 3 1 | 27 48 1 5 | 138 268 | (-) 89128 | 0.009403 |
| 2 1 3 1 | 28 48 1 5 | 139 268 | (-) 89129 | -0.008336 |
| 2 1 3 1 | 30 48 1 5 | 141 268 | (-) 89131 | -0.007255 |
| 2 1 3 1 | 31 48 1 5 | 142 268 | (-) 89132 | 0.005555 |
| 2 1 3 1 | 12 55 1 5 | 123 275 | (+) 90107 | -0.006819 |
| 4 2 1 2 | 2 3 3 1 | 34 278 | (+) 90444 | 0.005986 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.198124
Printed all double excitations greater than 0.005466
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 337
Number of t2 amplitudes : 118408
Total number of amplitudes in ccsd : 118745
Iter. 1: Coupled cluster RSTAR energy : -124.5691268392188249
Iter. 1: Coupled cluster CC3 energy : -124.5817140829169745
Iter. 2: Coupled cluster CC3 energy : -124.5814638089472908
Iter. 3: Coupled cluster CC3 energy : -124.5819527951382923
Iter. 4: Coupled cluster CC3 energy : -124.5820849234559660
Iter. 5: Coupled cluster CC3 energy : -124.5820647462074362
Iter. 6: Coupled cluster CC3 energy : -124.5820654549580979
Iter. 7: Coupled cluster CC3 energy : -124.5820662300459816
Iter. 8: Coupled cluster CC3 energy : -124.5820660152541564
Iter. 9: Coupled cluster CC3 energy : -124.5820660362739147
Iter. 10: Coupled cluster CC3 energy : -124.5820660311323564
CC3 energy converged to within 0.10D-07 is -124.582066031132
Final 2-norm of the CC vector function: 4.38141993D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.1404192292
Total RSTAR energy: -124.5691268392
Total CC3 energy: -124.5820660311
+--------------------------------------------+
! 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: 118745
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= 0.508421
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3096014901 8.4246851003
2 0.3503222458 9.5327532286
3 0.4865277488 13.2390935025
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.272464540988381
@@ 1 2 -124.231743785300722
@@ 1 3 -124.095538282290420
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4247 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4918 %
Double Excitation Contribution : 5.5082 %
||T1||/||T2|| : 4.1418
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.935133 |
| 1 1 | 2 5 | 222 | | -0.217968 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | 0.101402 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | 0.070738 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | 0.072577 |
| 1 1 1 1 | 8 1 5 5 | 228 221 | 26099 | 0.049283 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | 0.057123 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | 0.057123 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.194414
Printed all double excitations greater than 0.046939
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5328 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8571 %
Double Excitation Contribution : 6.1429 %
||T1||/||T2|| : 3.9088
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.216770 |
| 1 1 | 2 5 | 222 | | 0.934394 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.098059 |
| 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | 0.087468 |
| 1 1 1 1 | 5 2 5 5 | 225 222 | 25422 | 0.058907 |
| 1 1 1 1 | 6 2 5 5 | 226 222 | 25647 | -0.062826 |
| 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | -0.063052 |
| 2 2 1 1 | 2 2 5 5 | 126 126 | 64954 | -0.051360 |
| 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | -0.063052 |
| 3 3 1 1 | 2 2 5 5 | 126 126 | 90605 | -0.051360 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.193760
Printed all double excitations greater than 0.049570
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.2391 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 33.3998 %
Double Excitation Contribution : 66.6002 %
||T1||/||T2|| : 0.7082
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 222 | | 0.127971 |
| 1 1 | 3 5 | 223 | | 0.535197 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 5 5 | 125 125 | 64828 | 0.334827 |
| 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | 0.432273 |
| 3 3 1 1 | 1 1 5 5 | 125 125 | 90479 | 0.334827 |
| 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | 0.432273 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9491
Printed all single excitations greater than 0.115585
Printed all double excitations greater than 0.163218
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= 0.486528
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.309684 8.426919
2 0.350365 9.533910
3 0.486735 13.244734
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= 0.486735
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.309683 8.426903
2 0.350364 9.533901
3 0.486733 13.244689
Converged root to diff. 0.000002 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -124.095332637231223
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4269 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5008 %
Double Excitation Contribution : 5.4992 %
||T1||/||T2|| : 4.1454
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.935192 |
| 1 1 | 2 5 | 222 | | -0.217890 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | 0.101295 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | 0.070731 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | 0.072518 |
| 1 1 1 1 | 8 1 5 5 | 228 221 | 26099 | 0.049296 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | 0.057024 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | 0.057024 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.194423
Printed all double excitations greater than 0.046901
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5339 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8638 %
Double Excitation Contribution : 6.1362 %
||T1||/||T2|| : 3.9111
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.216806 |
| 1 1 | 2 5 | 222 | | 0.934419 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.098010 |
| 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | 0.087435 |
| 1 1 1 1 | 5 2 5 5 | 225 222 | 25422 | 0.058894 |
| 1 1 1 1 | 6 2 5 5 | 226 222 | 25647 | -0.062817 |
| 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | -0.062973 |
| 2 2 1 1 | 2 2 5 5 | 126 126 | 64954 | -0.051340 |
| 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | -0.062973 |
| 3 3 1 1 | 2 2 5 5 | 126 126 | 90605 | -0.051340 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.193767
Printed all double excitations greater than 0.049543
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.2447 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 33.6232 %
Double Excitation Contribution : 66.3768 %
||T1||/||T2|| : 0.7117
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 222 | | 0.127960 |
| 1 1 | 3 5 | 223 | | 0.537225 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 5 5 | 125 125 | 64828 | 0.334181 |
| 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | 0.431572 |
| 3 3 1 1 | 1 1 5 5 | 125 125 | 90479 | 0.334181 |
| 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | 0.431572 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9491
Printed all single excitations greater than 0.115971
Printed all double excitations greater than 0.162944
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= 0.350364
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.310154 8.439707
2 0.350614 9.540685
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= 0.350614
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.310153 8.439690
2 0.350613 9.540676
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 -124.231452634402899
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4397 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5536 %
Double Excitation Contribution : 5.4464 %
||T1||/||T2|| : 4.1666
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.935557 |
| 1 1 | 2 5 | 222 | | -0.217394 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | 0.100752 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | 0.070692 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | 0.072193 |
| 1 1 1 1 | 8 1 5 5 | 228 221 | 26099 | 0.049348 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | 0.056399 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | 0.056399 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.194477
Printed all double excitations greater than 0.046675
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5407 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9058 %
Double Excitation Contribution : 6.0942 %
||T1||/||T2|| : 3.9254
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.217060 |
| 1 1 | 2 5 | 222 | | 0.934568 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.097720 |
| 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | 0.087286 |
| 1 1 1 1 | 5 2 5 5 | 225 222 | 25422 | 0.058825 |
| 1 1 1 1 | 6 2 5 5 | 226 222 | 25647 | -0.062764 |
| 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | -0.062544 |
| 2 2 1 1 | 2 2 5 5 | 126 126 | 64954 | -0.051153 |
| 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | -0.062544 |
| 3 3 1 1 | 2 2 5 5 | 126 126 | 90605 | -0.051153 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.193810
Printed all double excitations greater than 0.049373
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.310153
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.310284 8.443268
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.310284
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.310284 8.443259
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -124.271781959263478
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4433 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5681 %
Double Excitation Contribution : 5.4319 %
||T1||/||T2|| : 4.1725
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.935635 |
| 1 1 | 2 5 | 222 | | -0.217357 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | 0.100577 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | 0.070678 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | 0.072092 |
| 1 1 1 1 | 8 1 5 5 | 228 221 | 26099 | 0.049363 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | 0.056242 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | 0.056242 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.194492
Printed all double excitations greater than 0.046613
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 237153
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= 0.478439
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2815245329 7.6606722299
2 0.3241911179 8.8216890653
3 0.4742924132 12.9061530823
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.300541498209881
@@ 1 2 -124.257874913280418
@@ 1 3 -124.107773617976150
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6607 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8799 %
Double Excitation Contribution (+/-): 0.1794 % / 0.9407 %
||T1||/||T2|| : 9.3958
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.948769 |
| 1 1 | 3 5 | 223 | | 0.224239 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.029621 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.027507 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | (-) 25421 | 0.023944 |
| 1 1 1 1 | 8 1 5 5 | 228 221 | (-) 26099 | 0.027921 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.026041 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.026041 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.198877
Printed all double excitations greater than 0.021166
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8217 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0448 %
Double Excitation Contribution (+/-): 0.0867 % / 0.8686 %
||T1||/||T2|| : 10.1826
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 222 | | 0.969914 |
| 1 1 | 6 5 | 226 | | -0.200858 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.041774 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | 0.026646 |
| 1 1 1 1 | 5 2 5 5 | 225 222 | (-) 25422 | 0.023741 |
| 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | -0.024562 |
| 1 1 1 1 | 8 2 5 5 | 228 222 | (-) 26100 | 0.021737 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.199042
Printed all double excitations greater than 0.019547
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.9062 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5856 %
Double Excitation Contribution (+/-): 0.2103 % / 1.2041 %
||T1||/||T2|| : 8.3488
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | -0.229893 |
| 1 1 | 3 5 | 223 | | 0.915792 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | -0.054262 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9458
Printed all single excitations greater than 0.198581
Printed all double excitations greater than 0.023785
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= 0.474292
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.281533 7.660904
2 0.324195 8.821799
3 0.474298 12.906316
Converged root to diff. -0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -124.107767644695073
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6609 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8800 %
Double Excitation Contribution (+/-): 0.1794 % / 0.9406 %
||T1||/||T2|| : 9.3959
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.948767 |
| 1 1 | 3 5 | 223 | | 0.224245 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.029619 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.027507 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | (-) 25421 | 0.023944 |
| 1 1 1 1 | 8 1 5 5 | 228 221 | (-) 26099 | 0.027921 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.026041 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.026041 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.198877
Printed all double excitations greater than 0.021166
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8218 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0447 %
Double Excitation Contribution (+/-): 0.0867 % / 0.8686 %
||T1||/||T2|| : 10.1825
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 222 | | 0.969913 |
| 1 1 | 6 5 | 226 | | -0.200858 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.041775 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | 0.026646 |
| 1 1 1 1 | 5 2 5 5 | 225 222 | (-) 25422 | 0.023741 |
| 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | -0.024562 |
| 1 1 1 1 | 8 2 5 5 | 228 222 | (-) 26100 | 0.021736 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.199042
Printed all double excitations greater than 0.019548
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.9063 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5856 %
Double Excitation Contribution (+/-): 0.2103 % / 1.2041 %
||T1||/||T2|| : 8.3488
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | -0.229909 |
| 1 1 | 3 5 | 223 | | 0.915788 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | -0.054262 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9458
Printed all single excitations greater than 0.198581
Printed all double excitations greater than 0.023786
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= 0.324195
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.281981 7.673099
2 0.324436 8.828356
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= 0.324436
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.281981 7.673088
2 0.324436 8.828350
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -124.257630135366128
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6731 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8929 %
Double Excitation Contribution (+/-): 0.1768 % / 0.9302 %
||T1||/||T2|| : 9.4514
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.948699 |
| 1 1 | 3 5 | 223 | | 0.224590 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.029438 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.027419 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | (-) 25421 | 0.023911 |
| 1 1 1 1 | 8 1 5 5 | 228 221 | (-) 26099 | 0.027905 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.025726 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.025726 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.198890
Printed all double excitations greater than 0.021043
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8283 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0520 %
Double Excitation Contribution (+/-): 0.0856 % / 0.8624 %
||T1||/||T2|| : 10.2219
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 222 | | 0.969871 |
| 1 1 | 6 5 | 226 | | -0.200939 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.041631 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | 0.026638 |
| 1 1 1 1 | 5 2 5 5 | 225 222 | (-) 25422 | 0.023662 |
| 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | -0.024525 |
| 1 1 1 1 | 8 2 5 5 | 228 222 | (-) 26100 | 0.021745 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.199050
Printed all double excitations greater than 0.019473
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.281981
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.282095 7.676197
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.282095
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.282095 7.676191
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -124.299971176563687
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6762 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8956 %
Double Excitation Contribution (+/-): 0.1763 % / 0.9281 %
||T1||/||T2|| : 9.4629
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.948702 |
| 1 1 | 3 5 | 223 | | 0.224635 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.029400 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.027383 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | (-) 25421 | 0.023890 |
| 1 1 1 1 | 8 1 5 5 | 228 221 | (-) 26099 | 0.027901 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.025675 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.025675 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.198893
Printed all double excitations greater than 0.021018
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 108480
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= 0.563502
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2489375147 6.7739343575
2 0.3780510770 10.2872931081
3 0.5506097310 14.9828529391
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.333128516404088
@@ 2 2 -124.204014954100700
@@ 2 3 -124.031456300163882
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7739 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1320 %
Double Excitation Contribution : 5.8680 %
||T1||/||T2|| : 4.0052
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.900907 |
| 2 1 | 2 5 | 126 | | 0.337766 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.090910 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | 0.080797 |
| 1 1 2 1 | 47 21 1 4 | 202 186 | 42012 | -0.049101 |
| 1 1 2 1 | 51 21 1 4 | 206 186 | 42016 | 0.055111 |
| 3 3 2 1 | 25 10 1 4 | 105 103 | 90751 | -0.049101 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.194043
Printed all double excitations greater than 0.048448
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2873 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0490 %
Double Excitation Contribution : 6.9510 %
||T1||/||T2|| : 3.6587
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | -0.334447 |
| 2 1 | 2 5 | 126 | | 0.878357 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.111869 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.130918 |
| 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | 0.073010 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9583
Printed all single excitations greater than 0.192924
Printed all double excitations greater than 0.052730
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9829 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 60.7861 %
Double Excitation Contribution : 39.2139 %
||T1||/||T2|| : 1.2450
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 5 | 127 | | 0.753224 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 22 23 3 4 | 84 188 | 42346 | -0.258116 |
| 2 1 1 1 | 23 23 3 4 | 85 188 | 42347 | 0.252624 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.291848 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.278636 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | -0.137405 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9378
Printed all single excitations greater than 0.155931
Printed all double excitations greater than 0.125242
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= 0.550610
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.248970 6.774825
2 0.378083 10.288166
3 0.550700 14.985313
Converged root to diff. -0.000090 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -124.031365890186180
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7748 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1354 %
Double Excitation Contribution : 5.8646 %
||T1||/||T2|| : 4.0064
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.900908 |
| 2 1 | 2 5 | 126 | | 0.337814 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.090854 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | 0.080778 |
| 1 1 2 1 | 47 21 1 4 | 202 186 | 42012 | -0.049091 |
| 1 1 2 1 | 51 21 1 4 | 206 186 | 42016 | 0.055109 |
| 3 3 2 1 | 25 10 1 4 | 105 103 | 90751 | -0.049091 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.194047
Printed all double excitations greater than 0.048434
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2882 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0535 %
Double Excitation Contribution : 6.9465 %
||T1||/||T2|| : 3.6600
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | -0.334491 |
| 2 1 | 2 5 | 126 | | 0.878363 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.111797 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.130880 |
| 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | 0.073004 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9583
Printed all single excitations greater than 0.192928
Printed all double excitations greater than 0.052712
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9853 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 60.9296 %
Double Excitation Contribution : 39.0704 %
||T1||/||T2|| : 1.2488
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 5 | 127 | | 0.754155 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 22 23 3 4 | 84 188 | 42346 | -0.257264 |
| 2 1 1 1 | 23 23 3 4 | 85 188 | 42347 | 0.252355 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.290898 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.278321 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | -0.137273 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9378
Printed all single excitations greater than 0.156115
Printed all double excitations greater than 0.125013
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= 0.378083
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.249379 6.785961
2 0.378480 10.298973
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= 0.378480
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.249379 6.785939
2 0.378480 10.298953
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -124.203586457726686
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7859 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1826 %
Double Excitation Contribution : 5.8174 %
||T1||/||T2|| : 4.0236
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.900944 |
| 2 1 | 2 5 | 126 | | 0.338395 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.090250 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | 0.080552 |
| 1 1 2 1 | 47 21 1 4 | 202 186 | 42012 | -0.048948 |
| 1 1 2 1 | 51 21 1 4 | 206 186 | 42016 | 0.055068 |
| 3 3 2 1 | 25 10 1 4 | 105 103 | 90751 | -0.048948 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.194095
Printed all double excitations greater than 0.048239
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2990 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1249 %
Double Excitation Contribution : 6.8751 %
||T1||/||T2|| : 3.6804
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | -0.335066 |
| 2 1 | 2 5 | 126 | | 0.878502 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.110854 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.130219 |
| 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | 0.072862 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9584
Printed all single excitations greater than 0.193002
Printed all double excitations greater than 0.052441
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.249379
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.249652 6.793369
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.249652
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.249651 6.793355
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 -124.332414806381578
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7934 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2134 %
Double Excitation Contribution : 5.7866 %
||T1||/||T2|| : 4.0350
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.901020 |
| 2 1 | 2 5 | 126 | | 0.338654 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.089865 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | 0.080404 |
| 1 1 2 1 | 47 21 1 4 | 202 186 | 42012 | -0.048859 |
| 1 1 2 1 | 51 21 1 4 | 206 186 | 42016 | 0.055047 |
| 3 3 2 1 | 25 10 1 4 | 105 103 | 90751 | -0.048859 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.194127
Printed all double excitations greater than 0.048111
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 216734
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= 0.564730
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1519047377 4.1335381811
2 0.3604841095 9.8092716041
3 0.5592017266 15.2166530347
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.430161293422870
@@ 2 2 -124.221581921671984
@@ 2 3 -124.022864304482539
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1335 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3892 %
Double Excitation Contribution (+/-): 0.0815 % / 0.5292 %
||T1||/||T2|| : 12.7566
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.807312 |
| 2 1 | 2 5 | 126 | | 0.568350 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | -0.026443 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | -0.016671 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | -0.017577 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.199388
Printed all double excitations greater than 0.015630
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.8093 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6621 %
Double Excitation Contribution (+/-): 0.1384 % / 1.1996 %
||T1||/||T2|| : 8.5873
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | -0.573053 |
| 2 1 | 2 5 | 126 | | 0.787129 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | 0.028673 |
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.048316 |
| 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.028112 |
| 2 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.030085 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | 0.023223 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.198658
Printed all double excitations greater than 0.023134
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.2167 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8674 %
Double Excitation Contribution (+/-): 0.2422 % / 6.8905 %
||T1||/||T2|| : 3.6083
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 5 | 127 | | 0.950506 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.131511 |
| 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.074364 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | -0.138536 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.070191 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.192735
Printed all double excitations greater than 0.053414
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= 0.559202
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.151911 4.133699
2 0.360492 9.809485
3 0.559212 15.216938
Converged root to diff. -0.000010 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -124.022853816960364
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1337 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3892 %
Double Excitation Contribution (+/-): 0.0815 % / 0.5292 %
||T1||/||T2|| : 12.7566
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.807306 |
| 2 1 | 2 5 | 126 | | 0.568358 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | -0.026444 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | -0.016671 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | -0.017577 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.199388
Printed all double excitations greater than 0.015630
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.8095 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6621 %
Double Excitation Contribution (+/-): 0.1384 % / 1.1996 %
||T1||/||T2|| : 8.5873
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | -0.573059 |
| 2 1 | 2 5 | 126 | | 0.787124 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | 0.028673 |
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.048315 |
| 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.028112 |
| 2 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.030085 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | 0.023223 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.198658
Printed all double excitations greater than 0.023134
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.2169 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8674 %
Double Excitation Contribution (+/-): 0.2422 % / 6.8905 %
||T1||/||T2|| : 3.6083
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 5 | 127 | | 0.950507 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.131511 |
| 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.074364 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | -0.138535 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.070191 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.192735
Printed all double excitations greater than 0.053414
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= 0.360492
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.152190 4.141297
2 0.360956 9.822109
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= 0.360956
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.152189 4.141285
2 0.360955 9.822094
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -124.221110719553138
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1413 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3952 %
Double Excitation Contribution (+/-): 0.0807 % / 0.5240 %
||T1||/||T2|| : 12.8201
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.807055 |
| 2 1 | 2 5 | 126 | | 0.568745 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | -0.026267 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | -0.016625 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | -0.017495 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.199394
Printed all double excitations greater than 0.015553
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.8221 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6792 %
Double Excitation Contribution (+/-): 0.1356 % / 1.1852 %
||T1||/||T2|| : 8.6435
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | -0.573541 |
| 2 1 | 2 5 | 126 | | 0.786866 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | 0.028193 |
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.048048 |
| 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.028056 |
| 2 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.030026 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | 0.023142 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.198675
Printed all double excitations greater than 0.022985
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.152189
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.152440 4.148115
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.152440
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.152440 4.148110
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 -124.429625797305746
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1481 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4007 %
Double Excitation Contribution (+/-): 0.0800 % / 0.5193 %
||T1||/||T2|| : 12.8789
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.806854 |
| 2 1 | 2 5 | 126 | | 0.569064 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | -0.026108 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | -0.016577 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | -0.017429 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.199400
Printed all double excitations greater than 0.015483
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 108480
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= 0.563502
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2489375147 6.7739343575
2 0.3780510770 10.2872931081
3 0.5506097310 14.9828529391
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.333128516404102
@@ 3 2 -124.204014954100813
@@ 3 3 -124.031456300163896
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7739 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1320 %
Double Excitation Contribution : 5.8680 %
||T1||/||T2|| : 4.0052
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.900907 |
| 3 1 | 2 5 | 126 | | 0.337766 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.090910 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | 0.080797 |
| 1 1 3 1 | 31 21 1 4 | 202 186 | 42012 | 0.049101 |
| 1 1 3 1 | 35 21 1 4 | 206 186 | 42016 | 0.055111 |
| 3 2 2 1 | 25 10 1 4 | 105 103 | 90751 | -0.049101 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.194043
Printed all double excitations greater than 0.048448
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2873 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0490 %
Double Excitation Contribution : 6.9510 %
||T1||/||T2|| : 3.6587
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | -0.334447 |
| 3 1 | 2 5 | 126 | | 0.878357 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.111869 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.130918 |
| 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | 0.073010 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9583
Printed all single excitations greater than 0.192924
Printed all double excitations greater than 0.052730
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9829 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 60.7861 %
Double Excitation Contribution : 39.2139 %
||T1||/||T2|| : 1.2450
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 5 | 127 | | 0.753224 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 22 23 3 4 | 84 188 | 42346 | -0.258116 |
| 3 1 1 1 | 23 23 3 4 | 85 188 | 42347 | 0.252624 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.291848 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.278636 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | -0.137405 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9378
Printed all single excitations greater than 0.155931
Printed all double excitations greater than 0.125242
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= 0.550610
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.248970 6.774825
2 0.378083 10.288166
3 0.550700 14.985313
Converged root to diff. -0.000090 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -124.031365890186194
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7748 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1354 %
Double Excitation Contribution : 5.8646 %
||T1||/||T2|| : 4.0064
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.900908 |
| 3 1 | 2 5 | 126 | | 0.337814 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.090854 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | 0.080778 |
| 1 1 3 1 | 31 21 1 4 | 202 186 | 42012 | 0.049091 |
| 1 1 3 1 | 35 21 1 4 | 206 186 | 42016 | 0.055109 |
| 3 2 2 1 | 25 10 1 4 | 105 103 | 90751 | -0.049091 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.194047
Printed all double excitations greater than 0.048434
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2882 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0535 %
Double Excitation Contribution : 6.9465 %
||T1||/||T2|| : 3.6600
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | -0.334491 |
| 3 1 | 2 5 | 126 | | 0.878363 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.111797 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.130880 |
| 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | 0.073004 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9583
Printed all single excitations greater than 0.192928
Printed all double excitations greater than 0.052712
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9853 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 60.9296 %
Double Excitation Contribution : 39.0704 %
||T1||/||T2|| : 1.2488
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 5 | 127 | | 0.754155 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 22 23 3 4 | 84 188 | 42346 | -0.257264 |
| 3 1 1 1 | 23 23 3 4 | 85 188 | 42347 | 0.252355 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.290898 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.278321 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | -0.137273 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9378
Printed all single excitations greater than 0.156115
Printed all double excitations greater than 0.125013
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= 0.378083
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.249379 6.785961
2 0.378480 10.298973
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= 0.378480
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.249379 6.785939
2 0.378480 10.298953
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -124.203586457726800
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7859 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1826 %
Double Excitation Contribution : 5.8174 %
||T1||/||T2|| : 4.0236
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.900944 |
| 3 1 | 2 5 | 126 | | 0.338395 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.090250 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | 0.080552 |
| 1 1 3 1 | 31 21 1 4 | 202 186 | 42012 | 0.048948 |
| 1 1 3 1 | 35 21 1 4 | 206 186 | 42016 | 0.055068 |
| 3 2 2 1 | 25 10 1 4 | 105 103 | 90751 | -0.048948 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.194095
Printed all double excitations greater than 0.048239
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2990 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1249 %
Double Excitation Contribution : 6.8751 %
||T1||/||T2|| : 3.6804
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | -0.335066 |
| 3 1 | 2 5 | 126 | | 0.878502 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.110854 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.130219 |
| 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | 0.072862 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9584
Printed all single excitations greater than 0.193002
Printed all double excitations greater than 0.052441
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.249379
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.249652 6.793369
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.249652
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.249651 6.793355
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 -124.332414806381578
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7934 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2134 %
Double Excitation Contribution : 5.7866 %
||T1||/||T2|| : 4.0350
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.901020 |
| 3 1 | 2 5 | 126 | | 0.338654 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.089865 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | 0.080404 |
| 1 1 3 1 | 31 21 1 4 | 202 186 | 42012 | 0.048859 |
| 1 1 3 1 | 35 21 1 4 | 206 186 | 42016 | 0.055047 |
| 3 2 2 1 | 25 10 1 4 | 105 103 | 90751 | -0.048859 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.194127
Printed all double excitations greater than 0.048111
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 216734
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= 0.564730
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1519047377 4.1335381811
2 0.3604841095 9.8092716041
3 0.5592017266 15.2166530347
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.430161293422898
@@ 3 2 -124.221581921672069
@@ 3 3 -124.022864304482553
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1335 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3892 %
Double Excitation Contribution (+/-): 0.0815 % / 0.5292 %
||T1||/||T2|| : 12.7566
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.807312 |
| 3 1 | 2 5 | 126 | | 0.568350 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | -0.026443 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | -0.016671 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | -0.017577 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.199388
Printed all double excitations greater than 0.015630
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.8093 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6621 %
Double Excitation Contribution (+/-): 0.1384 % / 1.1996 %
||T1||/||T2|| : 8.5873
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | -0.573053 |
| 3 1 | 2 5 | 126 | | 0.787129 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | 0.028673 |
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.048316 |
| 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.028112 |
| 3 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.030085 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | 0.023223 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.198658
Printed all double excitations greater than 0.023134
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.2167 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8674 %
Double Excitation Contribution (+/-): 0.2422 % / 6.8905 %
||T1||/||T2|| : 3.6083
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 5 | 127 | | 0.950506 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.131511 |
| 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.074364 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | -0.138536 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.070191 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.192735
Printed all double excitations greater than 0.053414
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= 0.559202
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.151911 4.133699
2 0.360492 9.809485
3 0.559212 15.216938
Converged root to diff. -0.000010 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -124.022853816960378
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1337 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3892 %
Double Excitation Contribution (+/-): 0.0815 % / 0.5292 %
||T1||/||T2|| : 12.7566
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.807306 |
| 3 1 | 2 5 | 126 | | 0.568358 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | -0.026444 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | -0.016671 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | -0.017577 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.199388
Printed all double excitations greater than 0.015630
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.8095 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6621 %
Double Excitation Contribution (+/-): 0.1384 % / 1.1996 %
||T1||/||T2|| : 8.5873
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | -0.573059 |
| 3 1 | 2 5 | 126 | | 0.787124 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | 0.028673 |
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.048315 |
| 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.028112 |
| 3 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.030085 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | 0.023223 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.198658
Printed all double excitations greater than 0.023134
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.2169 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8674 %
Double Excitation Contribution (+/-): 0.2422 % / 6.8905 %
||T1||/||T2|| : 3.6083
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 5 | 127 | | 0.950507 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.131511 |
| 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.074364 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | -0.138535 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.070191 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.192735
Printed all double excitations greater than 0.053414
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= 0.360492
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.152190 4.141297
2 0.360956 9.822109
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= 0.360956
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.152189 4.141285
2 0.360955 9.822094
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -124.221110719553209
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1413 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3952 %
Double Excitation Contribution (+/-): 0.0807 % / 0.5240 %
||T1||/||T2|| : 12.8201
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.807055 |
| 3 1 | 2 5 | 126 | | 0.568745 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | -0.026267 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | -0.016625 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | -0.017495 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.199394
Printed all double excitations greater than 0.015553
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.8221 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6792 %
Double Excitation Contribution (+/-): 0.1356 % / 1.1852 %
||T1||/||T2|| : 8.6435
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | -0.573541 |
| 3 1 | 2 5 | 126 | | 0.786866 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | 0.028193 |
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.048048 |
| 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.028056 |
| 3 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.030026 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | 0.023142 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.198675
Printed all double excitations greater than 0.022985
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.152189
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.152440 4.148115
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.152440
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.152440 4.148110
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 -124.429625797305761
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1481 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4007 %
Double Excitation Contribution (+/-): 0.0800 % / 0.5193 %
||T1||/||T2|| : 12.8789
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.806854 |
| 3 1 | 2 5 | 126 | | 0.569064 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | -0.026108 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | -0.016577 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | -0.017429 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.199400
Printed all double excitations greater than 0.015483
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 99072
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= 0.539274
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4234946335 11.5238751829
2 0.5247707174 14.2797376130
3 0.5341774772 14.5357085696
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.158571397638084
@@ 4 2 -124.057295313742600
@@ 4 3 -124.047888553889408
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5239 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 29.2519 %
Double Excitation Contribution : 70.7481 %
||T1||/||T2|| : 0.6430
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 65 | | 0.500483 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.541505 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.398607 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.398607 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | -0.241858 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9592
Printed all single excitations greater than 0.108170
Printed all double excitations greater than 0.168224
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2797 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.5009 %
Double Excitation Contribution : 14.4991 %
||T1||/||T2|| : 2.4284
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 | 112 | | 0.371224 |
| 2 3 | 2 1 | 113 | | 0.217267 |
| 3 2 | 1 1 | 81 | | 0.371224 |
| 3 2 | 2 1 | 82 | | 0.217267 |
| 4 1 | 1 5 | 65 | | 0.686773 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.182587 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.132134 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.132134 |
| 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | 0.089358 |
| 4 1 1 1 | 1 44 5 3 | 65 154 | 72867 | 0.077291 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9612
Printed all single excitations greater than 0.184933
Printed all double excitations greater than 0.076155
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.5357 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3645 %
Double Excitation Contribution : 8.6355 %
||T1||/||T2|| : 3.2527
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 | 112 | | 0.563638 |
| 2 3 | 2 1 | 113 | | 0.347912 |
| 3 2 | 1 1 | 81 | | -0.563638 |
| 3 2 | 2 1 | 82 | | -0.347912 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.041150 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.041150 |
| 4 2 2 1 | 4 1 1 5 | 159 125 | 28183 | -0.029967 |
| 4 2 2 1 | 9 1 1 5 | 164 125 | 28188 | 0.013271 |
| 4 2 2 1 | 4 2 1 5 | 159 126 | 28409 | -0.025098 |
| 4 2 2 1 | 9 2 1 5 | 164 126 | 28414 | 0.013605 |
| 1 2 3 1 | 40 1 1 5 | 211 125 | 28235 | -0.029967 |
| 1 2 3 1 | 41 1 1 5 | 212 125 | 28236 | -0.013271 |
| 1 2 3 1 | 40 2 1 5 | 211 126 | 28461 | -0.025098 |
| 1 2 3 1 | 41 2 1 5 | 212 126 | 28462 | -0.013605 |
| 3 1 1 2 | 1 1 5 1 | 125 156 | 35155 | 0.029967 |
| 3 1 1 2 | 2 1 5 1 | 126 156 | 35156 | 0.025098 |
| 3 1 1 2 | 1 2 5 1 | 125 157 | 35381 | 0.013271 |
| 3 1 1 2 | 2 2 5 1 | 126 157 | 35382 | 0.013605 |
| 3 1 1 2 | 1 20 5 1 | 125 175 | 39449 | -0.029967 |
| 3 1 1 2 | 2 20 5 1 | 126 175 | 39450 | -0.025098 |
| 3 1 1 2 | 1 25 5 1 | 125 180 | 40579 | 0.013271 |
| 3 1 1 2 | 2 25 5 1 | 126 180 | 40580 | 0.013605 |
| 4 1 1 1 | 7 45 1 3 | 7 155 | 72951 | -0.021079 |
| 4 1 1 1 | 8 45 1 3 | 8 155 | 72952 | -0.016819 |
| 4 1 1 1 | 4 27 1 4 | 4 192 | 78202 | 0.012814 |
| 4 1 1 1 | 6 27 1 4 | 6 192 | 78204 | -0.015945 |
| 4 1 1 1 | 11 27 1 4 | 11 192 | 78209 | -0.022711 |
| 4 1 1 1 | 3 27 2 4 | 19 192 | 78217 | 0.012779 |
| 4 1 1 1 | 11 27 4 4 | 59 192 | 78257 | 0.031434 |
| 4 1 1 1 | 12 27 4 4 | 60 192 | 78258 | -0.016733 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | 0.021203 |
| 4 1 1 1 | 14 27 4 4 | 62 192 | 78260 | -0.021079 |
| 4 1 1 1 | 15 27 4 4 | 63 192 | 78261 | 0.024992 |
| 4 1 1 1 | 16 27 4 4 | 64 192 | 78262 | 0.020595 |
| 4 1 1 1 | 2 27 5 4 | 66 192 | 78264 | 0.017100 |
| 4 1 1 1 | 6 27 5 4 | 70 192 | 78268 | 0.013624 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.050621 |
| 4 1 1 1 | 4 28 1 4 | 4 193 | 78344 | 0.037279 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | 78345 | -0.030481 |
| 4 1 1 1 | 7 28 1 4 | 7 193 | 78347 | -0.023503 |
| 4 1 1 1 | 8 28 1 4 | 8 193 | 78348 | 0.016118 |
| 4 1 1 1 | 16 29 4 4 | 64 194 | 78546 | -0.014314 |
| 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | 0.031272 |
| 4 1 1 1 | 10 30 2 4 | 26 195 | 78650 | 0.028099 |
| 4 1 1 1 | 11 30 2 4 | 27 195 | 78651 | -0.020119 |
| 4 1 1 1 | 13 30 2 4 | 29 195 | 78653 | -0.017177 |
| 4 1 1 1 | 14 30 2 4 | 30 195 | 78654 | 0.012172 |
| 4 1 1 1 | 8 30 4 4 | 56 195 | 78680 | 0.032113 |
| 4 1 1 1 | 9 30 4 4 | 57 195 | 78681 | 0.028099 |
| 4 1 1 1 | 10 30 4 4 | 58 195 | 78682 | -0.017440 |
| 4 1 1 1 | 12 30 4 4 | 60 195 | 78684 | -0.013359 |
| 4 1 1 1 | 12 34 5 4 | 76 199 | 79268 | -0.012949 |
| 4 1 1 1 | 2 45 3 5 | 34 265 | 88598 | 0.012753 |
| 4 1 1 1 | 9 45 3 5 | 41 265 | 88605 | 0.013281 |
| 4 1 1 1 | 1 46 1 5 | 1 266 | 88707 | -0.021079 |
| 4 1 1 1 | 2 46 1 5 | 2 266 | 88708 | -0.024992 |
| 4 1 1 1 | 3 46 1 5 | 3 266 | 88709 | -0.020595 |
| 4 1 1 1 | 5 46 1 5 | 5 266 | 88711 | -0.017100 |
| 4 1 1 1 | 9 46 1 5 | 9 266 | 88715 | -0.013624 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.050621 |
| 4 1 1 1 | 6 46 4 5 | 54 266 | 88760 | -0.037279 |
| 4 1 1 1 | 7 46 4 5 | 55 266 | 88761 | 0.030481 |
| 4 1 1 1 | 9 46 4 5 | 57 266 | 88763 | 0.023503 |
| 4 1 1 1 | 10 46 4 5 | 58 266 | 88764 | -0.016118 |
| 4 1 1 1 | 3 48 1 5 | 3 268 | 88993 | 0.014314 |
| 4 1 1 1 | 3 48 4 5 | 51 268 | 89041 | -0.042350 |
| 4 1 1 1 | 5 48 4 5 | 53 268 | 89043 | -0.019361 |
| 4 1 1 1 | 6 48 4 5 | 54 268 | 89044 | -0.016819 |
| 4 1 1 1 | 7 48 4 5 | 55 268 | 89045 | -0.025935 |
| 4 1 1 1 | 10 48 4 5 | 58 268 | 89048 | -0.012615 |
| 4 1 1 1 | 15 53 1 5 | 15 273 | 89715 | 0.012949 |
| 4 1 1 1 | 4 55 5 5 | 68 275 | 90052 | 0.013470 |
| 3 1 2 1 | 15 26 1 4 | 95 191 | 78151 | -0.012753 |
| 3 1 2 1 | 22 26 1 4 | 102 191 | 78158 | -0.013281 |
| 3 1 2 1 | 5 45 1 5 | 85 265 | 88649 | -0.012814 |
| 3 1 2 1 | 7 45 1 5 | 87 265 | 88651 | 0.015945 |
| 3 1 2 1 | 12 45 1 5 | 92 265 | 88656 | 0.022711 |
| 3 1 2 1 | 20 45 1 5 | 100 265 | 88664 | -0.012779 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.050621 |
| 3 1 2 1 | 5 46 1 5 | 85 266 | 88791 | -0.038120 |
| 3 1 2 1 | 6 46 1 5 | 86 266 | 88792 | 0.034877 |
| 3 1 2 1 | 8 46 1 5 | 88 266 | 88794 | 0.029155 |
| 3 1 2 1 | 9 46 1 5 | 89 266 | 88795 | -0.018461 |
| 3 1 2 1 | 26 48 1 5 | 106 268 | 89096 | -0.032113 |
| 3 1 2 1 | 27 48 1 5 | 107 268 | 89097 | -0.028099 |
| 3 1 2 1 | 28 48 1 5 | 108 268 | 89098 | 0.017440 |
| 3 1 2 1 | 30 48 1 5 | 110 268 | 89100 | 0.013359 |
| 2 1 3 1 | 7 44 1 3 | 118 154 | 72920 | 0.021079 |
| 2 1 3 1 | 8 44 1 3 | 119 154 | 72921 | 0.016819 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.050621 |
| 2 1 3 1 | 4 27 1 4 | 115 192 | 78313 | 0.038120 |
| 2 1 3 1 | 5 27 1 4 | 116 192 | 78314 | -0.034877 |
| 2 1 3 1 | 7 27 1 4 | 118 192 | 78316 | -0.029155 |
| 2 1 3 1 | 8 27 1 4 | 119 192 | 78317 | 0.018461 |
| 2 1 3 1 | 1 29 1 4 | 112 194 | 78594 | 0.042350 |
| 2 1 3 1 | 3 29 1 4 | 114 194 | 78596 | 0.019361 |
| 2 1 3 1 | 4 29 1 4 | 115 194 | 78597 | -0.016819 |
| 2 1 3 1 | 5 29 1 4 | 116 194 | 78598 | 0.025935 |
| 2 1 3 1 | 8 29 1 4 | 119 194 | 78601 | 0.012615 |
| 2 1 3 1 | 18 36 1 4 | 129 201 | 79605 | -0.013470 |
| 2 1 3 1 | 29 45 1 5 | 140 265 | 88704 | -0.031434 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | 88705 | 0.016733 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | -0.021203 |
| 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | -0.031272 |
| 2 1 3 1 | 27 48 1 5 | 138 268 | 89128 | -0.028099 |
| 2 1 3 1 | 28 48 1 5 | 139 268 | 89129 | 0.020119 |
| 2 1 3 1 | 30 48 1 5 | 141 268 | 89131 | 0.017177 |
| 2 1 3 1 | 31 48 1 5 | 142 268 | 89132 | -0.012172 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.191170
Printed all double excitations greater than 0.011754
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= 0.534177
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.423541 11.525132
2 0.524786 14.280156
3 0.534190 14.536057
Converged root to diff. -0.000013 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -124.047875739565299
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5251 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 29.2613 %
Double Excitation Contribution : 70.7387 %
||T1||/||T2|| : 0.6432
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 65 | | 0.500612 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.541468 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.398581 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.398581 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | -0.241844 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9592
Printed all single excitations greater than 0.108187
Printed all double excitations greater than 0.168213
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2802 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.4977 %
Double Excitation Contribution : 14.5023 %
||T1||/||T2|| : 2.4281
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 | 112 | | 0.371265 |
| 2 3 | 2 1 | 113 | | 0.217283 |
| 3 2 | 1 1 | 81 | | 0.371265 |
| 3 2 | 2 1 | 82 | | 0.217283 |
| 4 1 | 1 5 | 65 | | 0.686695 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.182651 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.132183 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.132183 |
| 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | 0.089344 |
| 4 1 1 1 | 1 44 5 3 | 65 154 | 72867 | 0.077283 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9612
Printed all single excitations greater than 0.184930
Printed all double excitations greater than 0.076164
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.5361 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3694 %
Double Excitation Contribution : 8.6306 %
||T1||/||T2|| : 3.2537
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 | 112 | | 0.563664 |
| 2 3 | 2 1 | 113 | | 0.347907 |
| 3 2 | 1 1 | 81 | | -0.563664 |
| 3 2 | 2 1 | 82 | | -0.347907 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.041151 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.041151 |
| 4 2 2 1 | 4 1 1 5 | 159 125 | 28183 | -0.029958 |
| 4 2 2 1 | 9 1 1 5 | 164 125 | 28188 | 0.013268 |
| 4 2 2 1 | 4 2 1 5 | 159 126 | 28409 | -0.025091 |
| 4 2 2 1 | 9 2 1 5 | 164 126 | 28414 | 0.013602 |
| 1 2 3 1 | 40 1 1 5 | 211 125 | 28235 | -0.029958 |
| 1 2 3 1 | 41 1 1 5 | 212 125 | 28236 | -0.013268 |
| 1 2 3 1 | 40 2 1 5 | 211 126 | 28461 | -0.025091 |
| 1 2 3 1 | 41 2 1 5 | 212 126 | 28462 | -0.013602 |
| 3 1 1 2 | 1 1 5 1 | 125 156 | 35155 | 0.029958 |
| 3 1 1 2 | 2 1 5 1 | 126 156 | 35156 | 0.025091 |
| 3 1 1 2 | 1 2 5 1 | 125 157 | 35381 | 0.013268 |
| 3 1 1 2 | 2 2 5 1 | 126 157 | 35382 | 0.013602 |
| 3 1 1 2 | 1 20 5 1 | 125 175 | 39449 | -0.029958 |
| 3 1 1 2 | 2 20 5 1 | 126 175 | 39450 | -0.025091 |
| 3 1 1 2 | 1 25 5 1 | 125 180 | 40579 | 0.013268 |
| 3 1 1 2 | 2 25 5 1 | 126 180 | 40580 | 0.013602 |
| 4 1 1 1 | 7 45 1 3 | 7 155 | 72951 | -0.021073 |
| 4 1 1 1 | 8 45 1 3 | 8 155 | 72952 | -0.016814 |
| 4 1 1 1 | 4 27 1 4 | 4 192 | 78202 | 0.012808 |
| 4 1 1 1 | 6 27 1 4 | 6 192 | 78204 | -0.015937 |
| 4 1 1 1 | 11 27 1 4 | 11 192 | 78209 | -0.022705 |
| 4 1 1 1 | 3 27 2 4 | 19 192 | 78217 | 0.012778 |
| 4 1 1 1 | 11 27 4 4 | 59 192 | 78257 | 0.031426 |
| 4 1 1 1 | 12 27 4 4 | 60 192 | 78258 | -0.016729 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | 0.021195 |
| 4 1 1 1 | 14 27 4 4 | 62 192 | 78260 | -0.021073 |
| 4 1 1 1 | 15 27 4 4 | 63 192 | 78261 | 0.024987 |
| 4 1 1 1 | 16 27 4 4 | 64 192 | 78262 | 0.020589 |
| 4 1 1 1 | 2 27 5 4 | 66 192 | 78264 | 0.017096 |
| 4 1 1 1 | 6 27 5 4 | 70 192 | 78268 | 0.013623 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.050594 |
| 4 1 1 1 | 4 28 1 4 | 4 193 | 78344 | 0.037259 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | 78345 | -0.030472 |
| 4 1 1 1 | 7 28 1 4 | 7 193 | 78347 | -0.023497 |
| 4 1 1 1 | 8 28 1 4 | 8 193 | 78348 | 0.016117 |
| 4 1 1 1 | 16 29 4 4 | 64 194 | 78546 | -0.014309 |
| 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | 0.031255 |
| 4 1 1 1 | 10 30 2 4 | 26 195 | 78650 | 0.028085 |
| 4 1 1 1 | 11 30 2 4 | 27 195 | 78651 | -0.020114 |
| 4 1 1 1 | 13 30 2 4 | 29 195 | 78653 | -0.017173 |
| 4 1 1 1 | 14 30 2 4 | 30 195 | 78654 | 0.012172 |
| 4 1 1 1 | 8 30 4 4 | 56 195 | 78680 | 0.032098 |
| 4 1 1 1 | 9 30 4 4 | 57 195 | 78681 | 0.028085 |
| 4 1 1 1 | 10 30 4 4 | 58 195 | 78682 | -0.017434 |
| 4 1 1 1 | 12 30 4 4 | 60 195 | 78684 | -0.013355 |
| 4 1 1 1 | 12 34 5 4 | 76 199 | 79268 | -0.012947 |
| 4 1 1 1 | 2 45 3 5 | 34 265 | 88598 | 0.012750 |
| 4 1 1 1 | 9 45 3 5 | 41 265 | 88605 | 0.013279 |
| 4 1 1 1 | 1 46 1 5 | 1 266 | 88707 | -0.021073 |
| 4 1 1 1 | 2 46 1 5 | 2 266 | 88708 | -0.024987 |
| 4 1 1 1 | 3 46 1 5 | 3 266 | 88709 | -0.020589 |
| 4 1 1 1 | 5 46 1 5 | 5 266 | 88711 | -0.017096 |
| 4 1 1 1 | 9 46 1 5 | 9 266 | 88715 | -0.013623 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.050594 |
| 4 1 1 1 | 6 46 4 5 | 54 266 | 88760 | -0.037259 |
| 4 1 1 1 | 7 46 4 5 | 55 266 | 88761 | 0.030472 |
| 4 1 1 1 | 9 46 4 5 | 57 266 | 88763 | 0.023497 |
| 4 1 1 1 | 10 46 4 5 | 58 266 | 88764 | -0.016117 |
| 4 1 1 1 | 3 48 1 5 | 3 268 | 88993 | 0.014309 |
| 4 1 1 1 | 3 48 4 5 | 51 268 | 89041 | -0.042340 |
| 4 1 1 1 | 5 48 4 5 | 53 268 | 89043 | -0.019354 |
| 4 1 1 1 | 6 48 4 5 | 54 268 | 89044 | -0.016814 |
| 4 1 1 1 | 7 48 4 5 | 55 268 | 89045 | -0.025929 |
| 4 1 1 1 | 10 48 4 5 | 58 268 | 89048 | -0.012610 |
| 4 1 1 1 | 15 53 1 5 | 15 273 | 89715 | 0.012947 |
| 4 1 1 1 | 4 55 5 5 | 68 275 | 90052 | 0.013468 |
| 3 1 2 1 | 15 26 1 4 | 95 191 | 78151 | -0.012750 |
| 3 1 2 1 | 22 26 1 4 | 102 191 | 78158 | -0.013279 |
| 3 1 2 1 | 5 45 1 5 | 85 265 | 88649 | -0.012808 |
| 3 1 2 1 | 7 45 1 5 | 87 265 | 88651 | 0.015937 |
| 3 1 2 1 | 12 45 1 5 | 92 265 | 88656 | 0.022705 |
| 3 1 2 1 | 20 45 1 5 | 100 265 | 88664 | -0.012778 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.050594 |
| 3 1 2 1 | 5 46 1 5 | 85 266 | 88791 | -0.038102 |
| 3 1 2 1 | 6 46 1 5 | 86 266 | 88792 | 0.034868 |
| 3 1 2 1 | 8 46 1 5 | 88 266 | 88794 | 0.029149 |
| 3 1 2 1 | 9 46 1 5 | 89 266 | 88795 | -0.018461 |
| 3 1 2 1 | 26 48 1 5 | 106 268 | 89096 | -0.032098 |
| 3 1 2 1 | 27 48 1 5 | 107 268 | 89097 | -0.028085 |
| 3 1 2 1 | 28 48 1 5 | 108 268 | 89098 | 0.017434 |
| 3 1 2 1 | 30 48 1 5 | 110 268 | 89100 | 0.013355 |
| 2 1 3 1 | 7 44 1 3 | 118 154 | 72920 | 0.021073 |
| 2 1 3 1 | 8 44 1 3 | 119 154 | 72921 | 0.016814 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.050594 |
| 2 1 3 1 | 4 27 1 4 | 115 192 | 78313 | 0.038102 |
| 2 1 3 1 | 5 27 1 4 | 116 192 | 78314 | -0.034868 |
| 2 1 3 1 | 7 27 1 4 | 118 192 | 78316 | -0.029149 |
| 2 1 3 1 | 8 27 1 4 | 119 192 | 78317 | 0.018461 |
| 2 1 3 1 | 1 29 1 4 | 112 194 | 78594 | 0.042340 |
| 2 1 3 1 | 3 29 1 4 | 114 194 | 78596 | 0.019354 |
| 2 1 3 1 | 4 29 1 4 | 115 194 | 78597 | -0.016814 |
| 2 1 3 1 | 5 29 1 4 | 116 194 | 78598 | 0.025929 |
| 2 1 3 1 | 8 29 1 4 | 119 194 | 78601 | 0.012610 |
| 2 1 3 1 | 18 36 1 4 | 129 201 | 79605 | -0.013468 |
| 2 1 3 1 | 29 45 1 5 | 140 265 | 88704 | -0.031426 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | 88705 | 0.016729 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | -0.021195 |
| 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | -0.031255 |
| 2 1 3 1 | 27 48 1 5 | 138 268 | 89128 | -0.028085 |
| 2 1 3 1 | 28 48 1 5 | 139 268 | 89129 | 0.020114 |
| 2 1 3 1 | 30 48 1 5 | 141 268 | 89131 | 0.017173 |
| 2 1 3 1 | 31 48 1 5 | 142 268 | 89132 | -0.012172 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.191175
Printed all double excitations greater than 0.011751
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= 0.524786
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.423626 11.527443
2 0.524814 14.280916
Converged root to diff. -0.000028 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -124.057252021500986
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5274 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 29.2964 %
Double Excitation Contribution : 70.7036 %
||T1||/||T2|| : 0.6437
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 65 | | 0.500950 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.541263 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.398516 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.398516 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | -0.241831 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9592
Printed all single excitations greater than 0.108252
Printed all double excitations greater than 0.168171
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2809 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.4950 %
Double Excitation Contribution : 14.5050 %
||T1||/||T2|| : 2.4278
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 | 112 | | 0.371380 |
| 2 3 | 2 1 | 113 | | 0.217342 |
| 3 2 | 1 1 | 81 | | 0.371380 |
| 3 2 | 2 1 | 82 | | 0.217342 |
| 4 1 | 1 5 | 65 | | 0.686511 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.182714 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.132261 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.132261 |
| 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | 0.089310 |
| 4 1 1 1 | 1 44 5 3 | 65 154 | 72867 | 0.077266 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9612
Printed all single excitations greater than 0.184927
Printed all double excitations greater than 0.076171
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.423626
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.424500 11.551230
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.424500
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.424493 11.551034
Converged root to diff. 0.000007 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -124.157573319196928
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5510 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 29.6960 %
Double Excitation Contribution : 70.3040 %
||T1||/||T2|| : 0.6499
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 65 | | 0.504704 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.539260 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.397542 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.397542 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | -0.241565 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9591
Printed all single excitations greater than 0.108988
Printed all double excitations greater than 0.167695
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 198002
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= 0.526235
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4289567502 11.6725069392
2 0.4843260570 13.1791824208
3 0.5228788426 14.2282570820
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.153109280931133
@@ 4 2 -124.097739974098488
@@ 4 3 -124.059187188503671
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6725 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.5465 %
Double Excitation Contribution (+/-): 0.9068 % / 82.5467 %
||T1||/||T2|| : 0.4453
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 | 112 | | -0.239631 |
| 2 3 | 2 1 | 113 | | -0.151017 |
| 3 2 | 1 1 | 81 | | 0.239631 |
| 3 2 | 2 1 | 82 | | 0.151017 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.571845 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.432344 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.432344 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | (-) 28376 | -0.275568 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.081355
Printed all double excitations greater than 0.182706
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.1792 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5820 %
Double Excitation Contribution (+/-): 0.1656 % / 1.2524 %
||T1||/||T2|| : 8.3380
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 65 | | 0.952160 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.026967 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.026967 |
| 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | -0.044079 |
| 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | -0.028665 |
| 4 1 1 1 | 1 44 5 3 | 65 154 | (-) 72867 | -0.031067 |
| 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | -0.027981 |
| 4 1 1 1 | 6 44 5 3 | 70 154 | (-) 72872 | -0.026926 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9557
Printed all single excitations greater than 0.198577
Printed all double excitations greater than 0.023816
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.2283 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2666 %
Double Excitation Contribution (+/-): 0.5260 % / 2.2074 %
||T1||/||T2|| : 5.9652
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 | 112 | | 0.554405 |
| 2 3 | 2 1 | 113 | | 0.348848 |
| 3 2 | 1 1 | 81 | | 0.554405 |
| 3 2 | 2 1 | 82 | | 0.348848 |
| 4 1 | 1 5 | 65 | | -0.261458 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.030723 |
| 3 2 1 1 | 4 1 5 5 | 128 125 | (-) 28152 | 0.009538 |
| 3 2 1 1 | 5 1 5 5 | 129 125 | (-) 28153 | 0.008005 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.030723 |
| 3 2 1 1 | 1 4 5 5 | 125 128 | (-) 28827 | -0.009538 |
| 3 2 1 1 | 1 5 5 5 | 125 129 | (-) 29053 | -0.008005 |
| 4 2 2 1 | 2 1 1 5 | 157 125 | (-) 28181 | -0.007038 |
| 4 2 2 1 | 3 1 1 5 | 158 125 | (-) 28182 | 0.008802 |
| 4 2 2 1 | 4 1 1 5 | 159 125 | (-) 28183 | 0.011132 |
| 4 2 2 1 | 2 2 1 5 | 157 126 | (-) 28407 | -0.008466 |
| 4 2 2 1 | 4 2 1 5 | 159 126 | (-) 28409 | 0.010128 |
| 4 2 2 1 | 6 2 1 5 | 161 126 | (-) 28411 | 0.007447 |
| 1 2 3 1 | 40 1 1 5 | 211 125 | (-) 28235 | -0.019889 |
| 1 2 3 1 | 41 1 1 5 | 212 125 | (-) 28236 | -0.008377 |
| 1 2 3 1 | 40 2 1 5 | 211 126 | (-) 28461 | -0.016642 |
| 1 2 3 1 | 41 2 1 5 | 212 126 | (-) 28462 | -0.007864 |
| 3 1 1 2 | 1 1 5 1 | 125 156 | (-) 35155 | 0.019889 |
| 3 1 1 2 | 2 1 5 1 | 126 156 | (-) 35156 | 0.016642 |
| 3 1 1 2 | 1 2 5 1 | 125 157 | (-) 35381 | 0.008377 |
| 3 1 1 2 | 2 2 5 1 | 126 157 | (-) 35382 | 0.007864 |
| 3 1 1 2 | 1 18 5 1 | 125 173 | (-) 38997 | 0.007038 |
| 3 1 1 2 | 2 18 5 1 | 126 173 | (-) 38998 | 0.008466 |
| 3 1 1 2 | 1 19 5 1 | 125 174 | (-) 39223 | -0.008802 |
| 3 1 1 2 | 1 20 5 1 | 125 175 | (-) 39449 | 0.011132 |
| 3 1 1 2 | 2 20 5 1 | 126 175 | (-) 39450 | 0.010128 |
| 3 1 1 2 | 2 22 5 1 | 126 177 | (-) 39902 | -0.007447 |
| 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.015346 |
| 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | 0.009258 |
| 4 1 1 1 | 1 44 5 3 | 65 154 | (-) 72867 | 0.009982 |
| 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | 0.009000 |
| 4 1 1 1 | 6 44 5 3 | 70 154 | (-) 72872 | 0.007993 |
| 4 1 1 1 | 6 27 1 4 | 6 192 | (-) 78204 | -0.007835 |
| 4 1 1 1 | 11 27 1 4 | 11 192 | (+) 78209 | 0.009405 |
| 4 1 1 1 | 11 27 1 4 | 11 192 | (-) 78209 | -0.011236 |
| 4 1 1 1 | 11 27 4 4 | 59 192 | (+) 78257 | -0.012830 |
| 4 1 1 1 | 11 27 4 4 | 59 192 | (-) 78257 | 0.015477 |
| 4 1 1 1 | 12 27 4 4 | 60 192 | (+) 78258 | 0.008762 |
| 4 1 1 1 | 12 27 4 4 | 60 192 | (-) 78258 | -0.007816 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | -0.014040 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | 0.009965 |
| 4 1 1 1 | 14 27 4 4 | 62 192 | (-) 78260 | -0.010206 |
| 4 1 1 1 | 15 27 4 4 | 63 192 | (+) 78261 | -0.008933 |
| 4 1 1 1 | 15 27 4 4 | 63 192 | (-) 78261 | 0.012223 |
| 4 1 1 1 | 16 27 4 4 | 64 192 | (+) 78262 | -0.010827 |
| 4 1 1 1 | 16 27 4 4 | 64 192 | (-) 78262 | 0.009975 |
| 4 1 1 1 | 2 27 5 4 | 66 192 | (+) 78264 | -0.010161 |
| 4 1 1 1 | 2 27 5 4 | 66 192 | (-) 78264 | 0.008378 |
| 4 1 1 1 | 6 27 5 4 | 70 192 | (-) 78268 | 0.006791 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.019788 |
| 4 1 1 1 | 4 28 1 4 | 4 193 | (-) 78344 | 0.015310 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | (+) 78345 | 0.010371 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | (-) 78345 | -0.013847 |
| 4 1 1 1 | 7 28 1 4 | 7 193 | (+) 78347 | 0.008059 |
| 4 1 1 1 | 7 28 1 4 | 7 193 | (-) 78347 | -0.010972 |
| 4 1 1 1 | 8 28 1 4 | 8 193 | (+) 78348 | -0.006864 |
| 4 1 1 1 | 8 28 1 4 | 8 193 | (-) 78348 | 0.007478 |
| 4 1 1 1 | 16 29 4 4 | 64 194 | (-) 78546 | -0.007291 |
| 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | 0.014735 |
| 4 1 1 1 | 10 30 2 4 | 26 195 | (-) 78650 | 0.012670 |
| 4 1 1 1 | 11 30 2 4 | 27 195 | (-) 78651 | -0.009949 |
| 4 1 1 1 | 13 30 2 4 | 29 195 | (-) 78653 | -0.008444 |
| 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | 0.012531 |
| 4 1 1 1 | 9 30 4 4 | 57 195 | (-) 78681 | 0.012345 |
| 4 1 1 1 | 10 30 4 4 | 58 195 | (-) 78682 | -0.007993 |
| 4 1 1 1 | 12 34 5 4 | 76 199 | (-) 79268 | -0.006695 |
| 4 1 1 1 | 1 46 1 5 | 1 266 | (-) 88707 | 0.010206 |
| 4 1 1 1 | 2 46 1 5 | 2 266 | (+) 88708 | -0.008933 |
| 4 1 1 1 | 2 46 1 5 | 2 266 | (-) 88708 | 0.012223 |
| 4 1 1 1 | 3 46 1 5 | 3 266 | (+) 88709 | -0.010827 |
| 4 1 1 1 | 3 46 1 5 | 3 266 | (-) 88709 | 0.009975 |
| 4 1 1 1 | 5 46 1 5 | 5 266 | (+) 88711 | -0.010161 |
| 4 1 1 1 | 5 46 1 5 | 5 266 | (-) 88711 | 0.008378 |
| 4 1 1 1 | 9 46 1 5 | 9 266 | (-) 88715 | 0.006791 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.019788 |
| 4 1 1 1 | 6 46 4 5 | 54 266 | (-) 88760 | 0.015310 |
| 4 1 1 1 | 7 46 4 5 | 55 266 | (-) 88761 | -0.013847 |
| 4 1 1 1 | 9 46 4 5 | 57 266 | (-) 88763 | -0.010972 |
| 4 1 1 1 | 10 46 4 5 | 58 266 | (-) 88764 | 0.007478 |
| 4 1 1 1 | 3 48 1 5 | 3 268 | (-) 88993 | -0.007291 |
| 4 1 1 1 | 3 48 4 5 | 51 268 | (+) 89041 | -0.015702 |
| 4 1 1 1 | 3 48 4 5 | 51 268 | (-) 89041 | 0.021076 |
| 4 1 1 1 | 5 48 4 5 | 53 268 | (+) 89043 | -0.011721 |
| 4 1 1 1 | 5 48 4 5 | 53 268 | (-) 89043 | 0.009160 |
| 4 1 1 1 | 6 48 4 5 | 54 268 | (-) 89044 | 0.007944 |
| 4 1 1 1 | 7 48 4 5 | 55 268 | (+) 89045 | -0.009374 |
| 4 1 1 1 | 7 48 4 5 | 55 268 | (-) 89045 | 0.012885 |
| 4 1 1 1 | 10 48 4 5 | 58 268 | (+) 89048 | -0.008137 |
| 4 1 1 1 | 1 51 2 5 | 17 271 | (+) 89433 | -0.010371 |
| 4 1 1 1 | 15 53 1 5 | 15 273 | (-) 89715 | -0.006695 |
| 4 1 1 1 | 4 55 5 5 | 68 275 | (-) 90052 | -0.006709 |
| 3 1 2 1 | 7 45 1 5 | 87 265 | (-) 88651 | -0.007835 |
| 3 1 2 1 | 12 45 1 5 | 92 265 | (+) 88656 | 0.009405 |
| 3 1 2 1 | 12 45 1 5 | 92 265 | (-) 88656 | -0.011236 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.024192 |
| 3 1 2 1 | 5 46 1 5 | 85 266 | (-) 88791 | 0.017973 |
| 3 1 2 1 | 6 46 1 5 | 86 266 | (-) 88792 | -0.017073 |
| 3 1 2 1 | 8 46 1 5 | 88 266 | (-) 88794 | -0.014501 |
| 3 1 2 1 | 9 46 1 5 | 89 266 | (-) 88795 | 0.009198 |
| 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | 0.012531 |
| 3 1 2 1 | 27 48 1 5 | 107 268 | (-) 89097 | 0.012345 |
| 3 1 2 1 | 28 48 1 5 | 108 268 | (-) 89098 | -0.007993 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.024192 |
| 2 1 3 1 | 4 27 1 4 | 115 192 | (-) 78313 | 0.017973 |
| 2 1 3 1 | 5 27 1 4 | 116 192 | (-) 78314 | -0.017073 |
| 2 1 3 1 | 7 27 1 4 | 118 192 | (-) 78316 | -0.014501 |
| 2 1 3 1 | 8 27 1 4 | 119 192 | (-) 78317 | 0.009198 |
| 2 1 3 1 | 1 29 1 4 | 112 194 | (+) 78594 | -0.015702 |
| 2 1 3 1 | 1 29 1 4 | 112 194 | (-) 78594 | 0.021076 |
| 2 1 3 1 | 3 29 1 4 | 114 194 | (+) 78596 | -0.011721 |
| 2 1 3 1 | 3 29 1 4 | 114 194 | (-) 78596 | 0.009160 |
| 2 1 3 1 | 4 29 1 4 | 115 194 | (-) 78597 | -0.007944 |
| 2 1 3 1 | 5 29 1 4 | 116 194 | (+) 78598 | -0.009374 |
| 2 1 3 1 | 5 29 1 4 | 116 194 | (-) 78598 | 0.012885 |
| 2 1 3 1 | 8 29 1 4 | 119 194 | (+) 78601 | -0.008137 |
| 2 1 3 1 | 18 36 1 4 | 129 201 | (-) 79605 | -0.006709 |
| 2 1 3 1 | 29 45 1 5 | 140 265 | (+) 88704 | -0.012830 |
| 2 1 3 1 | 29 45 1 5 | 140 265 | (-) 88704 | 0.015477 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | (+) 88705 | 0.008762 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | (-) 88705 | -0.007816 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | -0.014040 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | 0.009965 |
| 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | 0.014735 |
| 2 1 3 1 | 27 48 1 5 | 138 268 | (-) 89128 | 0.012670 |
| 2 1 3 1 | 28 48 1 5 | 139 268 | (-) 89129 | -0.009949 |
| 2 1 3 1 | 30 48 1 5 | 141 268 | (-) 89131 | -0.008444 |
| 2 1 3 1 | 12 55 1 5 | 123 275 | (+) 90107 | -0.008059 |
| 4 2 1 2 | 2 3 3 1 | 34 278 | (+) 90444 | 0.006864 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.197248
Printed all double excitations greater than 0.006613
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= 0.522879
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.428991 11.673429
2 0.484329 13.179266
3 0.522869 14.227987
Converged root to diff. 0.000010 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -124.059197099859844
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6734 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.5465 %
Double Excitation Contribution (+/-): 0.9068 % / 82.5467 %
||T1||/||T2|| : 0.4453
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 | 112 | | -0.239631 |
| 2 3 | 2 1 | 113 | | -0.151017 |
| 3 2 | 1 1 | 81 | | 0.239631 |
| 3 2 | 2 1 | 82 | | 0.151017 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.571845 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.432344 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.432344 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | (-) 28376 | -0.275568 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.081355
Printed all double excitations greater than 0.182706
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.1793 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5820 %
Double Excitation Contribution (+/-): 0.1656 % / 1.2524 %
||T1||/||T2|| : 8.3380
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 65 | | 0.952134 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.026964 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.026964 |
| 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | -0.044077 |
| 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | -0.028664 |
| 4 1 1 1 | 1 44 5 3 | 65 154 | (-) 72867 | -0.031066 |
| 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | -0.027980 |
| 4 1 1 1 | 6 44 5 3 | 70 154 | (-) 72872 | -0.026925 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9556
Printed all single excitations greater than 0.198577
Printed all double excitations greater than 0.023816
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.2280 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2666 %
Double Excitation Contribution (+/-): 0.5260 % / 2.2074 %
||T1||/||T2|| : 5.9652
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 | 112 | | 0.554396 |
| 2 3 | 2 1 | 113 | | 0.348843 |
| 3 2 | 1 1 | 81 | | 0.554396 |
| 3 2 | 2 1 | 82 | | 0.348843 |
| 4 1 | 1 5 | 65 | | -0.261515 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.030724 |
| 3 2 1 1 | 4 1 5 5 | 128 125 | (-) 28152 | 0.009539 |
| 3 2 1 1 | 5 1 5 5 | 129 125 | (-) 28153 | 0.008005 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.030724 |
| 3 2 1 1 | 1 4 5 5 | 125 128 | (-) 28827 | -0.009539 |
| 3 2 1 1 | 1 5 5 5 | 125 129 | (-) 29053 | -0.008005 |
| 4 2 2 1 | 2 1 1 5 | 157 125 | (-) 28181 | -0.007038 |
| 4 2 2 1 | 3 1 1 5 | 158 125 | (-) 28182 | 0.008802 |
| 4 2 2 1 | 4 1 1 5 | 159 125 | (-) 28183 | 0.011132 |
| 4 2 2 1 | 2 2 1 5 | 157 126 | (-) 28407 | -0.008466 |
| 4 2 2 1 | 4 2 1 5 | 159 126 | (-) 28409 | 0.010128 |
| 4 2 2 1 | 6 2 1 5 | 161 126 | (-) 28411 | 0.007447 |
| 1 2 3 1 | 40 1 1 5 | 211 125 | (-) 28235 | -0.019890 |
| 1 2 3 1 | 41 1 1 5 | 212 125 | (-) 28236 | -0.008378 |
| 1 2 3 1 | 40 2 1 5 | 211 126 | (-) 28461 | -0.016643 |
| 1 2 3 1 | 41 2 1 5 | 212 126 | (-) 28462 | -0.007864 |
| 3 1 1 2 | 1 1 5 1 | 125 156 | (-) 35155 | 0.019890 |
| 3 1 1 2 | 2 1 5 1 | 126 156 | (-) 35156 | 0.016643 |
| 3 1 1 2 | 1 2 5 1 | 125 157 | (-) 35381 | 0.008378 |
| 3 1 1 2 | 2 2 5 1 | 126 157 | (-) 35382 | 0.007864 |
| 3 1 1 2 | 1 18 5 1 | 125 173 | (-) 38997 | 0.007038 |
| 3 1 1 2 | 2 18 5 1 | 126 173 | (-) 38998 | 0.008466 |
| 3 1 1 2 | 1 19 5 1 | 125 174 | (-) 39223 | -0.008802 |
| 3 1 1 2 | 1 20 5 1 | 125 175 | (-) 39449 | 0.011132 |
| 3 1 1 2 | 2 20 5 1 | 126 175 | (-) 39450 | 0.010128 |
| 3 1 1 2 | 2 22 5 1 | 126 177 | (-) 39902 | -0.007447 |
| 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.015348 |
| 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | 0.009260 |
| 4 1 1 1 | 1 44 5 3 | 65 154 | (-) 72867 | 0.009984 |
| 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | 0.009002 |
| 4 1 1 1 | 6 44 5 3 | 70 154 | (-) 72872 | 0.007995 |
| 4 1 1 1 | 6 27 1 4 | 6 192 | (-) 78204 | -0.007835 |
| 4 1 1 1 | 11 27 1 4 | 11 192 | (+) 78209 | 0.009405 |
| 4 1 1 1 | 11 27 1 4 | 11 192 | (-) 78209 | -0.011236 |
| 4 1 1 1 | 11 27 4 4 | 59 192 | (+) 78257 | -0.012830 |
| 4 1 1 1 | 11 27 4 4 | 59 192 | (-) 78257 | 0.015477 |
| 4 1 1 1 | 12 27 4 4 | 60 192 | (+) 78258 | 0.008761 |
| 4 1 1 1 | 12 27 4 4 | 60 192 | (-) 78258 | -0.007816 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | -0.014040 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | 0.009965 |
| 4 1 1 1 | 14 27 4 4 | 62 192 | (-) 78260 | -0.010206 |
| 4 1 1 1 | 15 27 4 4 | 63 192 | (+) 78261 | -0.008932 |
| 4 1 1 1 | 15 27 4 4 | 63 192 | (-) 78261 | 0.012223 |
| 4 1 1 1 | 16 27 4 4 | 64 192 | (+) 78262 | -0.010827 |
| 4 1 1 1 | 16 27 4 4 | 64 192 | (-) 78262 | 0.009975 |
| 4 1 1 1 | 2 27 5 4 | 66 192 | (+) 78264 | -0.010161 |
| 4 1 1 1 | 2 27 5 4 | 66 192 | (-) 78264 | 0.008378 |
| 4 1 1 1 | 6 27 5 4 | 70 192 | (-) 78268 | 0.006791 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.019788 |
| 4 1 1 1 | 4 28 1 4 | 4 193 | (-) 78344 | 0.015310 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | (+) 78345 | 0.010370 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | (-) 78345 | -0.013847 |
| 4 1 1 1 | 7 28 1 4 | 7 193 | (+) 78347 | 0.008059 |
| 4 1 1 1 | 7 28 1 4 | 7 193 | (-) 78347 | -0.010972 |
| 4 1 1 1 | 8 28 1 4 | 8 193 | (+) 78348 | -0.006864 |
| 4 1 1 1 | 8 28 1 4 | 8 193 | (-) 78348 | 0.007478 |
| 4 1 1 1 | 16 29 4 4 | 64 194 | (-) 78546 | -0.007290 |
| 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | 0.014735 |
| 4 1 1 1 | 10 30 2 4 | 26 195 | (-) 78650 | 0.012670 |
| 4 1 1 1 | 11 30 2 4 | 27 195 | (-) 78651 | -0.009949 |
| 4 1 1 1 | 13 30 2 4 | 29 195 | (-) 78653 | -0.008443 |
| 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | 0.012531 |
| 4 1 1 1 | 9 30 4 4 | 57 195 | (-) 78681 | 0.012345 |
| 4 1 1 1 | 10 30 4 4 | 58 195 | (-) 78682 | -0.007993 |
| 4 1 1 1 | 12 34 5 4 | 76 199 | (-) 79268 | -0.006695 |
| 4 1 1 1 | 1 46 1 5 | 1 266 | (-) 88707 | 0.010206 |
| 4 1 1 1 | 2 46 1 5 | 2 266 | (+) 88708 | -0.008932 |
| 4 1 1 1 | 2 46 1 5 | 2 266 | (-) 88708 | 0.012223 |
| 4 1 1 1 | 3 46 1 5 | 3 266 | (+) 88709 | -0.010827 |
| 4 1 1 1 | 3 46 1 5 | 3 266 | (-) 88709 | 0.009975 |
| 4 1 1 1 | 5 46 1 5 | 5 266 | (+) 88711 | -0.010161 |
| 4 1 1 1 | 5 46 1 5 | 5 266 | (-) 88711 | 0.008378 |
| 4 1 1 1 | 9 46 1 5 | 9 266 | (-) 88715 | 0.006791 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.019788 |
| 4 1 1 1 | 6 46 4 5 | 54 266 | (-) 88760 | 0.015310 |
| 4 1 1 1 | 7 46 4 5 | 55 266 | (-) 88761 | -0.013847 |
| 4 1 1 1 | 9 46 4 5 | 57 266 | (-) 88763 | -0.010972 |
| 4 1 1 1 | 10 46 4 5 | 58 266 | (-) 88764 | 0.007478 |
| 4 1 1 1 | 3 48 1 5 | 3 268 | (-) 88993 | -0.007290 |
| 4 1 1 1 | 3 48 4 5 | 51 268 | (+) 89041 | -0.015702 |
| 4 1 1 1 | 3 48 4 5 | 51 268 | (-) 89041 | 0.021076 |
| 4 1 1 1 | 5 48 4 5 | 53 268 | (+) 89043 | -0.011721 |
| 4 1 1 1 | 5 48 4 5 | 53 268 | (-) 89043 | 0.009159 |
| 4 1 1 1 | 6 48 4 5 | 54 268 | (-) 89044 | 0.007943 |
| 4 1 1 1 | 7 48 4 5 | 55 268 | (+) 89045 | -0.009373 |
| 4 1 1 1 | 7 48 4 5 | 55 268 | (-) 89045 | 0.012884 |
| 4 1 1 1 | 10 48 4 5 | 58 268 | (+) 89048 | -0.008137 |
| 4 1 1 1 | 1 51 2 5 | 17 271 | (+) 89433 | -0.010370 |
| 4 1 1 1 | 15 53 1 5 | 15 273 | (-) 89715 | -0.006695 |
| 4 1 1 1 | 4 55 5 5 | 68 275 | (-) 90052 | -0.006709 |
| 3 1 2 1 | 7 45 1 5 | 87 265 | (-) 88651 | -0.007835 |
| 3 1 2 1 | 12 45 1 5 | 92 265 | (+) 88656 | 0.009405 |
| 3 1 2 1 | 12 45 1 5 | 92 265 | (-) 88656 | -0.011236 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.024191 |
| 3 1 2 1 | 5 46 1 5 | 85 266 | (-) 88791 | 0.017973 |
| 3 1 2 1 | 6 46 1 5 | 86 266 | (-) 88792 | -0.017072 |
| 3 1 2 1 | 8 46 1 5 | 88 266 | (-) 88794 | -0.014501 |
| 3 1 2 1 | 9 46 1 5 | 89 266 | (-) 88795 | 0.009198 |
| 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | 0.012531 |
| 3 1 2 1 | 27 48 1 5 | 107 268 | (-) 89097 | 0.012345 |
| 3 1 2 1 | 28 48 1 5 | 108 268 | (-) 89098 | -0.007993 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.024191 |
| 2 1 3 1 | 4 27 1 4 | 115 192 | (-) 78313 | 0.017973 |
| 2 1 3 1 | 5 27 1 4 | 116 192 | (-) 78314 | -0.017072 |
| 2 1 3 1 | 7 27 1 4 | 118 192 | (-) 78316 | -0.014501 |
| 2 1 3 1 | 8 27 1 4 | 119 192 | (-) 78317 | 0.009198 |
| 2 1 3 1 | 1 29 1 4 | 112 194 | (+) 78594 | -0.015702 |
| 2 1 3 1 | 1 29 1 4 | 112 194 | (-) 78594 | 0.021076 |
| 2 1 3 1 | 3 29 1 4 | 114 194 | (+) 78596 | -0.011721 |
| 2 1 3 1 | 3 29 1 4 | 114 194 | (-) 78596 | 0.009159 |
| 2 1 3 1 | 4 29 1 4 | 115 194 | (-) 78597 | -0.007943 |
| 2 1 3 1 | 5 29 1 4 | 116 194 | (+) 78598 | -0.009373 |
| 2 1 3 1 | 5 29 1 4 | 116 194 | (-) 78598 | 0.012884 |
| 2 1 3 1 | 8 29 1 4 | 119 194 | (+) 78601 | -0.008137 |
| 2 1 3 1 | 18 36 1 4 | 129 201 | (-) 79605 | -0.006709 |
| 2 1 3 1 | 29 45 1 5 | 140 265 | (+) 88704 | -0.012830 |
| 2 1 3 1 | 29 45 1 5 | 140 265 | (-) 88704 | 0.015477 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | (+) 88705 | 0.008761 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | (-) 88705 | -0.007816 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | -0.014040 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | 0.009965 |
| 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | 0.014735 |
| 2 1 3 1 | 27 48 1 5 | 138 268 | (-) 89128 | 0.012670 |
| 2 1 3 1 | 28 48 1 5 | 139 268 | (-) 89129 | -0.009949 |
| 2 1 3 1 | 30 48 1 5 | 141 268 | (-) 89131 | -0.008443 |
| 2 1 3 1 | 12 55 1 5 | 123 275 | (+) 90107 | -0.008059 |
| 4 2 1 2 | 2 3 3 1 | 34 278 | (+) 90444 | 0.006864 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.197248
Printed all double excitations greater than 0.006613
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= 0.484329
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.429457 11.686113
2 0.484401 13.181219
Converged root to diff. -0.000072 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -124.097665133868063
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6861 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.6521 %
Double Excitation Contribution (+/-): 0.9010 % / 82.4469 %
||T1||/||T2|| : 0.4470
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 | 112 | | -0.240373 |
| 2 3 | 2 1 | 113 | | -0.151536 |
| 3 2 | 1 1 | 81 | | 0.240373 |
| 3 2 | 2 1 | 82 | | 0.151536 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.571352 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.432174 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.432174 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | (-) 28376 | -0.275530 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.081614
Printed all double excitations greater than 0.182590
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.1812 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5847 %
Double Excitation Contribution (+/-): 0.1651 % / 1.2503 %
||T1||/||T2|| : 8.3460
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 65 | | 0.952121 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.026948 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.026948 |
| 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | -0.044039 |
| 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | -0.028652 |
| 4 1 1 1 | 1 44 5 3 | 65 154 | (-) 72867 | -0.031055 |
| 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | -0.027964 |
| 4 1 1 1 | 6 44 5 3 | 70 154 | (-) 72872 | -0.026923 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9556
Printed all single excitations greater than 0.198580
Printed all double excitations greater than 0.023794
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.429457
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.430096 11.703517
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.430096
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.430090 11.703354
Converged root to diff. 0.000006 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -124.151975669038166
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7034 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.8002 %
Double Excitation Contribution (+/-): 0.8946 % / 82.3052 %
||T1||/||T2|| : 0.4494
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 | 112 | | -0.241420 |
| 2 3 | 2 1 | 113 | | -0.152245 |
| 3 2 | 1 1 | 81 | | 0.241420 |
| 3 2 | 2 1 | 82 | | 0.152245 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.570672 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.431920 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.431920 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | (-) 28376 | -0.275419 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.081976
Printed all double excitations greater than 0.182428
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -124.1404192292
Total MP2 energy: -124.5575722329
Total CC2 energy: -124.5615889918
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3141335 | 8.54801 | 68944.335 | 97.23 |
| ^1A1 | 2 | 0.3547186 | 9.65238 | 77851.732 | 97.44 |
| ^1A1 | 3 | 0.5141061 | 13.98954 | 112833.243 | 97.00 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2826517 | 7.69134 | 62034.882 | 99.45 |
| ^3A1 | 2 | 0.3227800 | 8.78329 | 70842.021 | 99.55 |
| ^3A1 | 3 | 0.4763055 | 12.96093 | 104536.979 | 99.28 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2521286 | 6.86077 | 55335.838 | 97.04 |
| ^1B1 | 2 | 0.3812713 | 10.37492 | 83679.386 | 96.98 |
| ^1B1 | 3 | 0.5741201 | 15.62260 | 126004.802 | 96.35 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1481280 | 4.03077 | 32510.335 | 99.69 |
| ^3B1 | 2 | 0.3623835 | 9.86096 | 79533.985 | 99.37 |
| ^3B1 | 3 | 0.5650991 | 15.37713 | 124024.914 | 99.38 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2521286 | 6.86077 | 55335.838 | 97.04 |
| ^1B2 | 2 | 0.3812713 | 10.37492 | 83679.386 | 96.98 |
| ^1B2 | 3 | 0.5741201 | 15.62260 | 126004.802 | 96.35 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1481280 | 4.03077 | 32510.335 | 99.69 |
| ^3B2 | 2 | 0.3623835 | 9.86096 | 79533.985 | 99.37 |
| ^3B2 | 3 | 0.5650991 | 15.37713 | 124024.914 | 99.38 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4997900 | 13.59998 | 109691.231 | 95.62 |
| ^1A2 | 2 | 0.5350312 | 14.55894 | 117425.768 | 94.86 |
| ^1A2 | 3 | 0.5362712 | 14.59268 | 117697.920 | 94.37 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4866830 | 13.24332 | 106814.580 | 99.41 |
| ^3A2 | 2 | 0.5245819 | 14.27460 | 115132.409 | 98.46 |
| ^3A2 | 3 | 0.5342820 | 14.53855 | 117261.347 | 98.16 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.2474554870
2 ^1A1 -124.2068703984
3 ^1A1 -124.0474829056
1 ^3A1 -124.2789372703
2 ^3A1 -124.2388089890
3 ^3A1 -124.0852834652
1 ^1B1 -124.3094603611
2 ^1B1 -124.1803176526
3 ^1B1 -123.9874688635
1 ^3B1 -124.4134610036
2 ^3B1 -124.1992054877
3 ^3B1 -123.9964899000
1 ^1B2 -124.3094603611
2 ^1B2 -124.1803176526
3 ^1B2 -123.9874688635
1 ^3B2 -124.4134610036
2 ^3B2 -124.1992054877
3 ^3B2 -123.9964899000
1 ^1A2 -124.0617989639
2 ^1A2 -124.0265578186
3 ^1A2 -124.0253178069
1 ^3A2 -124.0749059516
2 ^3A2 -124.0370071331
3 ^3A2 -124.0273069769
Total SCF energy: -124.1404192292
Total RSTAR energy: -124.5615889918
Total CCSD energy: -124.5691268392
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3154960 | 8.58508 | 69243.367 | 95.46 |
| ^1A1 | 2 | 0.3535308 | 9.62006 | 77591.037 | 94.80 |
| ^1A1 | 3 | 0.5084214 | 13.83485 | 111585.606 | 79.53 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2862845 | 7.79020 | 62832.183 | 99.10 |
| ^3A1 | 2 | 0.3262962 | 8.87897 | 71613.738 | 99.18 |
| ^3A1 | 3 | 0.4784394 | 13.01900 | 105005.315 | 98.87 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2518286 | 6.85261 | 55269.998 | 94.92 |
| ^1B1 | 2 | 0.3814970 | 10.38106 | 83728.903 | 94.18 |
| ^1B1 | 3 | 0.5635023 | 15.33368 | 123674.455 | 81.44 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1520753 | 4.13818 | 33376.668 | 99.49 |
| ^3B1 | 2 | 0.3639938 | 9.90478 | 79887.413 | 98.89 |
| ^3B1 | 3 | 0.5647299 | 15.36708 | 123943.875 | 98.41 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2518286 | 6.85261 | 55269.998 | 94.92 |
| ^1B2 | 2 | 0.3814970 | 10.38106 | 83728.903 | 94.18 |
| ^1B2 | 3 | 0.5635023 | 15.33368 | 123674.455 | 81.44 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1520753 | 4.13818 | 33376.668 | 99.49 |
| ^3B2 | 2 | 0.3639938 | 9.90478 | 79887.413 | 98.89 |
| ^3B2 | 3 | 0.5647299 | 15.36708 | 123943.875 | 98.41 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4500010 | 12.24515 | 98763.797 | 46.03 |
| ^1A2 | 2 | 0.5314699 | 14.46203 | 116644.161 | 87.62 |
| ^1A2 | 3 | 0.5392743 | 14.67440 | 118357.031 | 94.10 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4692818 | 12.76981 | 102995.442 | 34.07 |
| ^3A2 | 2 | 0.4872983 | 13.26006 | 106949.612 | 98.86 |
| ^3A2 | 3 | 0.5262354 | 14.31959 | 115495.324 | 98.13 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.2536308400
2 ^1A1 -124.2155960567
3 ^1A1 -124.0607054030
1 ^3A1 -124.2828423453
2 ^3A1 -124.2428306375
3 ^3A1 -124.0906874177
1 ^1B1 -124.3172981980
2 ^1B1 -124.1876298823
3 ^1B1 -124.0056245567
1 ^3B1 -124.4170515509
2 ^3B1 -124.2051329990
3 ^3B1 -124.0043969886
1 ^1B2 -124.3172981980
2 ^1B2 -124.1876298823
3 ^1B2 -124.0056245567
1 ^3B2 -124.4170515509
2 ^3B2 -124.2051329990
3 ^3B2 -124.0043969886
1 ^1A2 -124.1191258638
2 ^1A2 -124.0376569336
3 ^1A2 -124.0298525228
1 ^3A2 -124.0998450707
2 ^3A2 -124.0818285469
3 ^3A2 -124.0428914161
Total SCF energy: -124.1404192292
Total RSTAR energy: -124.5691268392
Total CC3 energy: -124.5820660311
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3102841 | 8.44326 | 68099.482 | 94.57 |
| ^1A1 | 2 | 0.3506134 | 9.54068 | 76950.745 | 93.91 |
| ^1A1 | 3 | 0.4867334 | 13.24469 | 106825.631 | 33.62 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2820949 | 7.67619 | 61912.664 | 98.90 |
| ^3A1 | 2 | 0.3244359 | 8.82835 | 71205.448 | 99.05 |
| ^3A1 | 3 | 0.4742984 | 12.90632 | 104096.463 | 98.59 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2496512 | 6.79336 | 54792.110 | 94.21 |
| ^1B1 | 2 | 0.3784796 | 10.29895 | 83066.664 | 93.12 |
| ^1B1 | 3 | 0.5507001 | 14.98531 | 120864.709 | 60.93 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1524402 | 4.14811 | 33456.764 | 99.40 |
| ^3B1 | 2 | 0.3609553 | 9.82209 | 79220.533 | 98.68 |
| ^3B1 | 3 | 0.5592122 | 15.21694 | 122732.893 | 92.87 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2496512 | 6.79336 | 54792.110 | 94.21 |
| ^1B2 | 2 | 0.3784796 | 10.29895 | 83066.664 | 93.12 |
| ^1B2 | 3 | 0.5507001 | 14.98531 | 120864.709 | 60.93 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1524402 | 4.14811 | 33456.764 | 99.40 |
| ^3B2 | 2 | 0.3609553 | 9.82209 | 79220.533 | 98.68 |
| ^3B2 | 3 | 0.5592122 | 15.21694 | 122732.893 | 92.87 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4244927 | 11.55103 | 93165.381 | 29.70 |
| ^1A2 | 2 | 0.5248140 | 14.28092 | 115183.360 | 85.50 |
| ^1A2 | 3 | 0.5341903 | 14.53606 | 117241.216 | 91.37 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4300904 | 11.70335 | 94393.923 | 16.80 |
| ^3A2 | 2 | 0.4844009 | 13.18122 | 106313.707 | 98.58 |
| ^3A2 | 3 | 0.5228689 | 14.22799 | 114756.465 | 97.27 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.2717819593
2 ^1A1 -124.2314526344
3 ^1A1 -124.0953326372
1 ^3A1 -124.2999711766
2 ^3A1 -124.2576301354
3 ^3A1 -124.1077676447
1 ^1B1 -124.3324148064
2 ^1B1 -124.2035864577
3 ^1B1 -124.0313658902
1 ^3B1 -124.4296257973
2 ^3B1 -124.2211107196
3 ^3B1 -124.0228538170
1 ^1B2 -124.3324148064
2 ^1B2 -124.2035864577
3 ^1B2 -124.0313658902
1 ^3B2 -124.4296257973
2 ^3B2 -124.2211107196
3 ^3B2 -124.0228538170
1 ^1A2 -124.1575733192
2 ^1A2 -124.0572520215
3 ^1A2 -124.0478757396
1 ^3A2 -124.1519756690
2 ^3A2 -124.0976651339
3 ^3A2 -124.0591970999
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 77227.038 19457.753
Date and time (Linux) : Wed Jan 22 15:06:22 2020
Host name : nazare014.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 21 hours 27 minutes 14 seconds
Total wall time used in DALTON: 5 hours 24 minutes 20 seconds
Date and time (Linux) : Wed Jan 22 15:06:22 2020
Host name : nazare014.cluster
Reference in New Issue Copy Permalink