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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 09:42:26 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 2.200
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: 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 0.80714165 Isotope 1
5 : 0.00000000 0.00000000 -1.39285835 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 -1.3928583483
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.8071416517
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 : 1.164190 0.000000
Max interatomic separation is 1.1642 Angstrom ( 2.2000 Bohr)
between atoms 2 and 1, "F " and "B ".
Min YX interatomic separation is 1.1642 Angstrom ( 2.2000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F B 1.164190
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 9.446954 0.000000 1.000000 0.000000
IC 9.446954 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 53496.50 MHz ( 1.784451 cm-1)
@ Nuclear repulsion energy : 20.454545454545 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 0.29998312 0.76248100 2.54336284
Time used in DERHAM is 0.11 seconds
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 11673137 ( 24.0% )
HERMIT - Megabytes written: 133.668
Time used in TWOINT is 3.87 seconds
Total CPU time used in HERMIT: 4.16 seconds
Total wall time used in HERMIT: 1.76 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
-26.385446 -7.710694 -1.752730 -0.796291 -0.383444
-0.156495
Huckel EWMO eigenvalues for symmetry : 2
-0.779080 -0.260820
Huckel EWMO eigenvalues for symmetry : 3
-0.779080 -0.260820
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Jan 22 09:42:28 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 0.98 seconds
WALL time used in FORMSUP is 0.59 seconds
@ 1 -123.930976414 2.22D+00 -1.24D+02 5 1 1 0
Virial theorem: -V/T = 1.997133
@ MULPOP B 0.24; F -0.24;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -124.143286252 4.55D-01 -2.12D-01 5 1 1 0
Virial theorem: -V/T = 1.995991
@ MULPOP B 0.06; F -0.06;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -124.156611701 1.10D-01 -1.33D-02 5 1 1 0
Virial theorem: -V/T = 1.998280
@ MULPOP B 0.04; F -0.04;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -124.158010503 4.08D-02 -1.40D-03 5 1 1 0
Virial theorem: -V/T = 1.997549
@ MULPOP B 0.05; F -0.05;
-----------------------------------------------------------------------------
@ 5 -124.158129752 1.50D-02 -1.19D-04 5 1 1 0
Virial theorem: -V/T = 1.998092
@ MULPOP B 0.04; F -0.04;
-----------------------------------------------------------------------------
@ 6 -124.158143373 2.61D-03 -1.36D-05 5 1 1 0
Virial theorem: -V/T = 1.997916
@ MULPOP B 0.05; F -0.05;
-----------------------------------------------------------------------------
@ 7 -124.158143847 2.33D-04 -4.74D-07 5 1 1 0
Virial theorem: -V/T = 1.997936
@ MULPOP B 0.05; F -0.05;
-----------------------------------------------------------------------------
@ 8 -124.158143854 3.94D-05 -6.76D-09 5 1 1 0
Virial theorem: -V/T = 1.997935
@ MULPOP B 0.05; F -0.05;
-----------------------------------------------------------------------------
@ 9 -124.158143854 5.81D-06 -2.80D-10 5 1 1 0
Virial theorem: -V/T = 1.997935
@ MULPOP B 0.05; F -0.05;
-----------------------------------------------------------------------------
@ 10 -124.158143854 1.15D-06 -7.53D-12 5 1 1 0
Virial theorem: -V/T = 1.997935
@ MULPOP B 0.05; F -0.05;
-----------------------------------------------------------------------------
@ 11 -124.158143854 3.11D-07 -1.42D-13 5 1 1 0
@ *** DIIS converged in 11 iterations !
@ Converged SCF energy, gradient: -124.158143853853 3.11D-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 -26.39949841 -7.68321199 -1.75472930 -0.89663957 -0.39262324
0.11473905 0.15705265 0.35843928 0.37337964 0.46889127
0.53964202 0.63245481 0.89862293 1.06294793 1.16638330
1.18554953 1.18939857 1.35198851 1.47583616 1.93491760
1.96276129 2.19442205 2.40207328 2.41384532 2.72024334
2 B1 -0.78574865 0.08866243 0.23666513 0.44856503 0.64714150
0.74276201 1.18917262 1.21761624 1.46196589 1.53189248
2.09872214 2.48651135 2.75617048 3.33755160 3.80928116
3.94243491 4.07815894 4.54844732 4.73695166 5.06048926
5.30826274
3 B2 -0.78574865 0.08866243 0.23666513 0.44856503 0.64714150
0.74276201 1.18917262 1.21761624 1.46196589 1.53189248
2.09872214 2.48651135 2.75617048 3.33755160 3.80928116
3.94243491 4.07815894 4.54844732 4.73695166 5.06048926
5.30826274
4 A2 0.37337964 1.06294793 1.18939857 1.93491760 2.41384532
3.39648267 3.67335516 3.86471061 5.04987536 5.42026863
5.78134473 11.85592803 12.22735316 14.92059783 15.68574300
31.44286943
E(LUMO) : 0.08866243 au (symmetry 3)
- E(HOMO) : -0.39262324 au (symmetry 1)
------------------------------------------
gap : 0.48128567 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 1.957 0.924
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -124.158143853853
@ Nuclear repulsion: 20.454545454545
@ Electronic energy: -144.612689308399
@ Final gradient norm: 0.000000311403
Date and time (Linux) : Wed Jan 22 09:42:29 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 1.0014 -0.0168 0.0076 -0.0022 -0.1025 0.1075
2 B :s 0.0003 0.0110 0.2777 -0.4627 0.7385 -0.6251 0.7556
3 B :s -0.0008 -0.0064 0.0197 -0.0815 -0.1008 -3.5432 3.5456
4 B :s 0.0003 0.0032 -0.1391 0.2497 0.1482 3.0059 -4.7693
5 B :s -0.0000 -0.0034 -0.0728 0.1504 0.2601 6.8483 -5.1827
6 B :pz 0.0005 0.0294 0.2836 -0.4115 -0.5810 0.2430 -0.0627
7 B :pz -0.0012 -0.0175 -0.0121 -0.0278 0.0065 0.2113 0.6831
8 B :pz 0.0003 -0.0163 -0.1373 0.2429 0.0670 -2.0775 -3.1605
9 B :pz -0.0001 -0.0075 -0.0698 0.1103 0.0903 0.9190 1.5678
10 B :dxx 0.0000 -0.0003 -0.0061 0.0079 0.0070 0.1397 -0.1507
11 B :dyy 0.0000 -0.0003 -0.0061 0.0079 0.0070 0.1397 -0.1507
12 B :dzz -0.0001 -0.0002 0.0117 -0.0103 -0.0032 0.1440 -0.1391
13 B :dxx -0.0001 -0.0023 -0.0003 -0.0090 -0.0198 -1.1314 1.2224
14 B :dyy -0.0001 -0.0023 -0.0003 -0.0090 -0.0198 -1.1314 1.2224
15 B :dzz -0.0003 -0.0031 0.0131 -0.0522 -0.0442 -1.3222 1.1561
16 B :dxx -0.0000 -0.0004 -0.0018 -0.0049 -0.0184 -1.2638 1.1035
17 B :dyy -0.0000 -0.0004 -0.0018 -0.0049 -0.0184 -1.2638 1.1035
18 B :dzz 0.0000 -0.0006 0.0017 -0.0026 -0.0355 -1.4240 1.0918
19 B :fxxz 0.0000 0.0004 -0.0021 0.0031 0.0016 0.0101 0.0164
20 B :fyyz 0.0000 0.0004 -0.0021 0.0031 0.0016 0.0101 0.0164
21 B :fzzz 0.0000 0.0004 0.0043 -0.0048 -0.0011 -0.0016 0.0185
22 B :fxxz -0.0001 0.0003 0.0010 -0.0086 0.0019 0.1522 0.2974
23 B :fyyz -0.0001 0.0003 0.0010 -0.0086 0.0019 0.1522 0.2974
24 B :fzzz -0.0001 0.0000 0.0049 -0.0140 0.0000 0.1225 0.3062
25 B :g500 0.0000 0.0000 -0.0004 0.0006 0.0012 0.0450 -0.0515
26 B :g500 0.0000 0.0001 -0.0008 0.0012 0.0024 0.0901 -0.1029
27 B :g500 -0.0000 -0.0000 -0.0009 0.0033 0.0028 0.1017 -0.0961
28 B :g500 0.0000 0.0000 -0.0004 0.0006 0.0012 0.0450 -0.0515
29 B :g500 -0.0000 -0.0000 -0.0009 0.0033 0.0028 0.1017 -0.0961
30 B :g500 0.0000 -0.0000 0.0011 0.0005 0.0008 0.0525 -0.0438
31 F :s 1.0018 -0.0004 -0.0094 0.0001 -0.0002 0.0039 -0.0036
32 F :s 0.0074 0.0030 0.9093 0.2440 -0.1033 -0.1106 -0.1094
33 F :s 0.0003 -0.0000 0.0117 0.0038 -0.0056 -0.0931 0.0204
34 F :s -0.0023 0.0018 -0.0385 0.0583 0.0035 -0.0630 -0.1566
35 F :s -0.0035 0.0021 -0.0625 0.0891 0.0036 1.3199 0.1926
36 F :pz -0.0052 -0.0032 -0.1336 0.8909 0.1721 -0.0798 0.0374
37 F :pz 0.0031 0.0014 -0.0057 0.0135 0.0043 -0.0256 -0.1015
38 F :pz 0.0004 -0.0092 0.0326 -0.1062 -0.0188 0.1149 0.4464
39 F :pz 0.0012 -0.0000 0.0229 -0.0571 -0.0021 -0.5154 -0.2563
46 F :dxx 0.0003 0.0001 0.0042 0.0099 -0.0007 -0.0851 -0.0116
47 F :dyy 0.0003 0.0001 0.0042 0.0099 -0.0007 -0.0851 -0.0116
48 F :dzz 0.0006 0.0017 0.0075 0.0054 -0.0001 -0.0382 -0.0168
52 F :fxxz 0.0001 0.0009 -0.0014 0.0067 0.0005 -0.0182 -0.0445
53 F :fyyz 0.0001 0.0009 -0.0014 0.0067 0.0005 -0.0182 -0.0445
54 F :fzzz 0.0001 0.0005 -0.0027 0.0081 0.0014 -0.0249 -0.0408
Orbital 8 9 10 11 12 13 14
1 B :s 0.1722 0.0000 -0.0849 -0.2910 0.0047 -0.1640 -0.0000
2 B :s 0.6304 -0.0000 -0.2391 -0.7193 -0.0017 -0.6597 -0.0000
3 B :s 4.9770 -0.0000 -3.8185 -10.2794 1.3490 -6.1013 0.0000
4 B :s -12.2552 -0.0000 -1.6245 19.6511 2.1649 11.6923 -0.0000
5 B :s -3.7591 0.0000 6.5178 7.3449 -2.1597 3.4644 -0.0000
6 B :pz 0.0448 0.0000 -0.1888 -0.2433 0.5990 1.1539 -0.0000
7 B :pz -1.3732 0.0000 0.4710 -0.8821 3.0003 1.6147 -0.0000
8 B :pz 1.1967 -0.0000 -9.0716 6.2027 -7.6002 -5.9859 0.0000
9 B :pz -0.5909 0.0000 1.1307 -1.1656 -0.1422 0.7471 -0.0000
10 B :dxx -0.2224 0.1318 0.1183 0.4613 0.0400 0.2051 -0.3274
11 B :dyy -0.2224 -0.1318 0.1183 0.4613 0.0400 0.2051 0.3274
12 B :dzz -0.1902 0.0000 0.1918 0.3245 -0.2361 0.2700 -0.0000
13 B :dxx 1.8253 -0.7565 -1.0293 -3.6047 -0.1719 -1.6580 2.2706
14 B :dyy 1.8253 0.7565 -1.0293 -3.6047 -0.1719 -1.6580 -2.2706
15 B :dzz 0.9897 -0.0000 -2.0753 -2.8669 2.2447 -2.5079 0.0000
16 B :dxx 1.5397 0.6627 -1.2590 -2.4212 0.6247 -1.3749 -0.5506
17 B :dyy 1.5397 -0.6627 -1.2590 -2.4212 0.6247 -1.3749 0.5506
18 B :dzz 0.1391 -0.0000 -2.9218 -2.4282 -0.5236 -0.4354 0.0000
19 B :fxxz -0.0235 -0.0013 0.0181 -0.0196 0.0316 0.0569 -0.0163
20 B :fyyz -0.0235 0.0013 0.0181 -0.0196 0.0316 0.0569 0.0163
21 B :fzzz -0.0486 0.0000 -0.0182 -0.0236 0.0725 0.0296 -0.0000
22 B :fxxz -0.3708 0.0152 0.4771 -0.4339 1.0308 0.7745 0.1707
23 B :fyyz -0.3708 -0.0152 0.4771 -0.4339 1.0308 0.7745 -0.1707
24 B :fzzz -0.6169 0.0000 0.2390 -0.4091 1.1559 0.8725 -0.0000
25 B :g500 -0.0744 0.0632 0.0371 0.1548 0.0248 0.0558 -0.1731
26 B :g500 -0.1488 0.0000 0.0742 0.3097 0.0496 0.1115 -0.0000
27 B :g500 -0.1076 0.0639 0.1356 0.2506 -0.1145 0.1743 -0.1695
28 B :g500 -0.0744 -0.0632 0.0371 0.1548 0.0248 0.0558 0.1731
29 B :g500 -0.1076 -0.0639 0.1356 0.2506 -0.1145 0.1743 0.1695
30 B :g500 -0.0531 0.0000 0.0739 0.0966 -0.1290 0.1243 -0.0000
31 F :s 0.0215 0.0000 0.0466 -0.0000 0.0226 -0.0317 0.0000
32 F :s 0.0608 -0.0000 0.4643 -0.1552 0.0239 -0.1899 0.0000
33 F :s -0.3379 -0.0000 -0.6653 0.0258 -0.1695 0.3199 0.0000
34 F :s -0.0822 -0.0000 -0.6199 0.4103 -0.6161 0.2255 -0.0000
35 F :s 6.9599 0.0000 12.1946 -3.3179 -1.1508 -3.9196 -0.0000
36 F :pz 0.1831 0.0000 -0.0092 0.1414 -0.0364 0.5171 -0.0000
37 F :pz 0.1787 -0.0000 0.0360 0.1870 -0.0355 -0.3783 0.0000
38 F :pz -0.9134 -0.0000 -0.3121 -0.8099 -0.0097 1.8791 0.0000
39 F :pz -1.8734 -0.0000 -2.8868 1.7637 3.3333 -0.5029 0.0000
40 F :dxx -0.0090 0.0009 -0.0169 -0.0010 -0.0080 0.0104 0.0038
41 F :dyy -0.0090 -0.0009 -0.0169 -0.0010 -0.0080 0.0104 -0.0038
42 F :dzz -0.0060 -0.0000 -0.0130 0.0001 -0.0089 0.0109 0.0000
43 F :dxx -0.0197 0.0025 -0.0471 0.0009 -0.0199 0.0206 0.0065
44 F :dyy -0.0197 -0.0025 -0.0471 0.0009 -0.0199 0.0206 -0.0065
45 F :dzz -0.0423 -0.0000 -0.0609 0.0084 0.0123 0.0274 0.0000
46 F :dxx -0.2879 0.0083 -0.6587 0.1073 -0.1994 0.2446 0.0488
47 F :dyy -0.2879 -0.0083 -0.6587 0.1073 -0.1994 0.2446 -0.0488
48 F :dzz -0.1572 -0.0000 -0.4406 0.0780 -0.3906 0.3622 0.0000
52 F :fxxz 0.0662 0.0001 -0.0063 0.0844 0.0136 -0.1820 0.0010
53 F :fyyz 0.0662 -0.0001 -0.0063 0.0844 0.0136 -0.1820 -0.0010
54 F :fzzz 0.0506 0.0000 -0.0284 0.0849 0.0532 -0.1965 -0.0000
56 F :g500 -0.0076 -0.0000 -0.0133 -0.0005 -0.0046 0.0083 0.0000
57 F :g500 -0.0060 -0.0000 -0.0123 0.0009 -0.0034 0.0060 0.0006
59 F :g500 -0.0060 0.0000 -0.0123 0.0009 -0.0034 0.0060 -0.0006
Orbital 15
1 B :s -0.7118
2 B :s -4.1489
3 B :s -21.9227
4 B :s 44.9275
5 B :s 8.8735
6 B :pz -0.4396
7 B :pz 0.6913
8 B :pz 2.2613
9 B :pz -0.1911
10 B :dxx 0.9951
11 B :dyy 0.9951
12 B :dzz 0.6933
13 B :dxx -7.9845
14 B :dyy -7.9845
15 B :dzz -5.6624
16 B :dxx -3.3961
17 B :dyy -3.3961
18 B :dzz -3.0887
21 B :fzzz 0.0171
22 B :fxxz 0.1473
23 B :fyyz 0.1473
24 B :fzzz 0.3620
25 B :g500 0.3408
26 B :g500 0.6816
27 B :g500 0.5274
28 B :g500 0.3408
29 B :g500 0.5274
30 B :g500 0.1966
32 F :s 0.1223
33 F :s 0.1975
34 F :s 0.6104
35 F :s -7.9286
36 F :pz -0.2234
37 F :pz -0.0129
38 F :pz 0.0734
39 F :pz 2.6073
43 F :dxx 0.0165
44 F :dyy 0.0165
45 F :dzz 0.0213
46 F :dxx 0.2893
47 F :dyy 0.2893
48 F :dzz 0.1197
54 F :fzzz 0.0108
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :px -0.2784 -0.4783 -0.6508 -0.0947 -1.2319 0.6292 -0.0333
2 B :px 0.0000 -0.3368 0.9391 0.4672 -2.2027 1.2899 -0.0164
3 B :px 0.1182 1.6422 -4.5435 -2.3549 9.3137 -6.5994 0.4702
4 B :px 0.0578 -1.0810 1.6791 0.3093 -1.1532 0.1207 0.1404
5 B :dxz -0.0145 0.0154 0.0512 -0.3021 0.0155 0.1473 0.6984
6 B :dxz -0.0436 -0.0675 -0.2853 1.7782 -0.3193 -1.1548 -4.6911
7 B :dxz -0.0075 0.0119 0.1880 -1.7711 -0.4713 -1.1482 1.5570
8 B :fxxx 0.0004 -0.0105 0.0220 0.0076 -0.0505 0.0239 0.0057
9 B :fxyy 0.0004 -0.0105 0.0220 0.0076 -0.0505 0.0239 0.0057
10 B :fxzz -0.0067 -0.0104 0.0270 0.0083 -0.0655 0.0074 0.0229
11 B :fxxx -0.0038 -0.1706 0.4347 0.2186 -1.0074 0.6041 -0.0281
12 B :fxyy -0.0038 -0.1706 0.4347 0.2186 -1.0074 0.6041 -0.0281
13 B :fxzz -0.0124 -0.1742 0.4519 0.1559 -1.1276 0.3711 0.2189
14 B :g500 0.0015 0.0061 0.0239 -0.1469 0.0203 0.0896 0.3542
15 B :g500 0.0015 0.0061 0.0239 -0.1469 0.0203 0.0896 0.3542
16 B :g500 -0.0006 0.0043 0.0271 -0.1539 0.0001 0.0575 0.3914
17 F :px -0.9239 0.2666 0.1801 0.2956 -0.0402 -0.3220 0.3758
18 F :px 0.0024 0.0140 0.0312 0.0380 0.1371 0.6439 -0.2914
19 F :px 0.0080 -0.0716 -0.1321 -0.1057 -0.6844 -2.9780 1.2903
20 F :px 0.0184 0.1634 0.1561 0.7048 1.0976 3.3809 -1.4348
22 F :dxz 0.0046 0.0017 0.0052 0.0028 0.0077 -0.0009 0.0159
23 F :dxz 0.0146 -0.0106 0.0372 -0.0377 -0.1037 -0.2182 0.2537
24 F :fxxx -0.0003 0.0008 0.0005 0.0003 0.0052 0.0151 -0.0055
25 F :fxyy -0.0003 0.0008 0.0005 0.0003 0.0052 0.0151 -0.0055
26 F :fxzz -0.0009 0.0006 0.0004 -0.0016 0.0031 0.0126 -0.0010
27 F :fxxx -0.0009 0.0092 0.0141 0.0093 0.0771 0.3099 -0.1223
28 F :fxyy -0.0009 0.0092 0.0141 0.0093 0.0771 0.3099 -0.1223
29 F :fxzz -0.0042 0.0103 0.0089 0.0235 0.0868 0.3318 -0.1604
Orbital 8 9 10 11
1 B :px 0.0000 -0.0075 1.0443 -0.4648
2 B :px -0.0000 0.2084 -2.2389 -0.0910
3 B :px -0.0000 1.0143 10.2369 -1.1210
4 B :px -0.0000 0.0353 -1.2479 -0.0307
5 B :dxz -0.0000 -0.2548 0.1406 0.7660
6 B :dxz 0.0000 2.3571 -0.9236 -4.2193
7 B :dxz -0.0000 0.7191 0.1144 -0.3294
8 B :fxxx 0.0264 0.0175 -0.0724 -0.0022
9 B :fxyy -0.0793 0.0175 -0.0724 -0.0022
10 B :fxzz 0.0000 0.0208 -0.1041 -0.0566
11 B :fxxx -0.2177 -0.2510 -1.4950 0.1280
12 B :fxyy 0.6530 -0.2510 -1.4950 0.1280
13 B :fxzz 0.0000 1.3809 -1.6214 -0.4288
14 B :g500 -0.0027 -0.1595 0.0694 0.3819
15 B :g500 0.0081 -0.1595 0.0694 0.3819
16 B :g500 -0.0000 -0.0345 0.0365 0.2922
17 F :px -0.0000 -0.2961 0.1155 0.5833
18 F :px 0.0000 1.0112 -0.2483 1.1155
19 F :px -0.0000 -4.3798 1.0389 -4.8372
20 F :px 0.0000 -1.3193 -0.0818 2.3590
21 F :dxz -0.0000 -0.0130 -0.0000 -0.0055
22 F :dxz 0.0000 -0.0016 -0.0085 -0.0986
23 F :dxz 0.0000 0.6602 -0.2554 -1.2923
24 F :fxxx -0.0003 0.0052 -0.0004 0.0281
25 F :fxyy 0.0009 0.0052 -0.0004 0.0281
26 F :fxzz 0.0000 0.0140 -0.0013 0.0246
27 F :fxxx 0.0002 0.3924 -0.0897 0.5560
28 F :fxyy -0.0005 0.3924 -0.0897 0.5560
29 F :fxzz 0.0000 0.3101 -0.0611 0.6131
30 F :g500 -0.0001 -0.0071 0.0037 0.0195
31 F :g500 0.0003 -0.0071 0.0037 0.0195
32 F :g500 -0.0000 -0.0044 0.0006 0.0124
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :py -0.2784 -0.4783 -0.6508 -0.0947 -1.2319 0.6292 -0.0333
2 B :py 0.0000 -0.3368 0.9391 0.4672 -2.2027 1.2899 -0.0164
3 B :py 0.1182 1.6422 -4.5435 -2.3549 9.3137 -6.5994 0.4702
4 B :py 0.0578 -1.0810 1.6791 0.3093 -1.1532 0.1207 0.1404
5 B :dyz -0.0145 0.0154 0.0512 -0.3021 0.0155 0.1473 0.6984
6 B :dyz -0.0436 -0.0675 -0.2853 1.7782 -0.3193 -1.1548 -4.6911
7 B :dyz -0.0075 0.0119 0.1880 -1.7711 -0.4713 -1.1482 1.5570
8 B :fxxy 0.0004 -0.0105 0.0220 0.0076 -0.0505 0.0239 0.0057
9 B :fyyy 0.0004 -0.0105 0.0220 0.0076 -0.0505 0.0239 0.0057
10 B :fyzz -0.0067 -0.0104 0.0270 0.0083 -0.0655 0.0074 0.0229
11 B :fxxy -0.0038 -0.1706 0.4347 0.2186 -1.0074 0.6041 -0.0281
12 B :fyyy -0.0038 -0.1706 0.4347 0.2186 -1.0074 0.6041 -0.0281
13 B :fyzz -0.0124 -0.1742 0.4519 0.1559 -1.1276 0.3711 0.2189
14 B :g500 0.0015 0.0061 0.0239 -0.1469 0.0203 0.0896 0.3542
15 B :g500 0.0015 0.0061 0.0239 -0.1469 0.0203 0.0896 0.3542
16 B :g500 -0.0006 0.0043 0.0271 -0.1539 0.0001 0.0575 0.3914
17 F :py -0.9239 0.2666 0.1801 0.2956 -0.0402 -0.3220 0.3758
18 F :py 0.0024 0.0140 0.0312 0.0380 0.1371 0.6439 -0.2914
19 F :py 0.0080 -0.0716 -0.1321 -0.1057 -0.6844 -2.9780 1.2903
20 F :py 0.0184 0.1634 0.1561 0.7048 1.0976 3.3809 -1.4348
22 F :dyz 0.0046 0.0017 0.0052 0.0028 0.0077 -0.0009 0.0159
23 F :dyz 0.0146 -0.0106 0.0372 -0.0377 -0.1037 -0.2182 0.2537
24 F :fxxy -0.0003 0.0008 0.0005 0.0003 0.0052 0.0151 -0.0055
25 F :fyyy -0.0003 0.0008 0.0005 0.0003 0.0052 0.0151 -0.0055
26 F :fyzz -0.0009 0.0006 0.0004 -0.0016 0.0031 0.0126 -0.0010
27 F :fxxy -0.0009 0.0092 0.0141 0.0093 0.0771 0.3099 -0.1223
28 F :fyyy -0.0009 0.0092 0.0141 0.0093 0.0771 0.3099 -0.1223
29 F :fyzz -0.0042 0.0103 0.0089 0.0235 0.0868 0.3318 -0.1604
Orbital 8 9 10 11
1 B :py -0.0000 -0.0075 1.0443 -0.4648
2 B :py 0.0000 0.2084 -2.2389 -0.0910
3 B :py -0.0000 1.0143 10.2369 -1.1210
4 B :py 0.0000 0.0353 -1.2479 -0.0307
5 B :dyz -0.0000 -0.2548 0.1406 0.7660
6 B :dyz 0.0000 2.3571 -0.9236 -4.2193
7 B :dyz -0.0000 0.7191 0.1144 -0.3294
8 B :fxxy -0.0793 0.0175 -0.0724 -0.0022
9 B :fyyy 0.0264 0.0175 -0.0724 -0.0022
10 B :fyzz -0.0000 0.0208 -0.1041 -0.0566
11 B :fxxy 0.6530 -0.2510 -1.4950 0.1280
12 B :fyyy -0.2177 -0.2510 -1.4950 0.1280
13 B :fyzz 0.0000 1.3809 -1.6214 -0.4288
14 B :g500 0.0081 -0.1595 0.0694 0.3819
15 B :g500 -0.0027 -0.1595 0.0694 0.3819
16 B :g500 -0.0000 -0.0345 0.0365 0.2922
17 F :py -0.0000 -0.2961 0.1155 0.5833
18 F :py 0.0000 1.0112 -0.2483 1.1155
19 F :py -0.0000 -4.3798 1.0389 -4.8372
20 F :py 0.0000 -1.3193 -0.0818 2.3590
21 F :dyz -0.0000 -0.0130 -0.0000 -0.0055
22 F :dyz 0.0000 -0.0016 -0.0085 -0.0986
23 F :dyz 0.0000 0.6602 -0.2554 -1.2923
24 F :fxxy 0.0009 0.0052 -0.0004 0.0281
25 F :fyyy -0.0003 0.0052 -0.0004 0.0281
26 F :fyzz 0.0000 0.0140 -0.0013 0.0246
27 F :fxxy -0.0005 0.3924 -0.0897 0.5560
28 F :fyyy 0.0002 0.3924 -0.0897 0.5560
29 F :fyzz 0.0000 0.3101 -0.0611 0.6131
30 F :g500 0.0003 -0.0071 0.0037 0.0195
31 F :g500 -0.0001 -0.0071 0.0037 0.0195
32 F :g500 -0.0000 -0.0044 0.0006 0.0124
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :dxy 0.2636 -0.6549 0.2819 0.1796 -1.6027 0.0000 0.1439
2 B :dxy -1.5130 4.5412 -1.9703 -1.1855 7.0121 0.0000 -0.7136
3 B :dxy 1.3253 -1.1012 0.4011 0.0090 -0.8547 0.0000 0.0063
4 B :fxyz -0.0025 -0.0325 -0.1079 0.0518 -0.0376 0.0000 -0.4981
5 B :fxyz 0.0304 0.3414 0.9308 -0.8020 0.0242 -0.0000 -0.0128
6 B :g500 0.1265 -0.3463 0.1469 0.0830 -0.7291 -0.2886 0.1602
7 B :g500 0.1265 -0.3463 0.1469 0.0830 -0.7291 0.2886 0.1602
8 B :g500 0.1277 -0.3390 0.1741 0.0671 -0.7367 0.0000 -0.5157
9 F :dxy 0.0018 0.0075 0.0078 0.0012 -0.0007 -0.0000 -0.0218
10 F :dxy 0.0050 0.0131 0.0112 0.1249 -0.0058 -0.0000 0.0102
11 F :dxy 0.0165 0.0976 0.0890 1.3194 -0.0015 -0.0000 0.6235
12 F :fxyz -0.0003 -0.0032 -0.0063 0.0025 0.0003 0.0000 -0.0110
13 F :fxyz 0.0003 0.0021 0.0341 -0.0093 0.0127 0.0000 0.2016
14 F :g500 0.0003 -0.0004 -0.0007 -0.0271 -0.0007 -0.0009 -0.0210
15 F :g500 0.0003 -0.0004 -0.0007 -0.0271 -0.0007 0.0009 -0.0210
16 F :g500 -0.0000 0.0012 -0.0006 -0.0255 -0.0001 0.0000 -0.0019
Orbital 8 9 10
1 B :dxy 0.0014 0.3558 0.0113
2 B :dxy 0.0734 5.3211 -1.4475
3 B :dxy 0.0195 -0.5021 0.0630
4 B :fxyz -0.9274 0.0653 0.3447
5 B :fxyz 0.6695 -0.0341 -0.2417
6 B :g500 -0.0651 -0.6804 0.1523
7 B :g500 -0.0651 -0.6804 0.1523
8 B :g500 0.4771 -0.6407 0.3148
9 F :dxy -0.0072 -0.0340 -0.2211
10 F :dxy -0.0289 -0.0111 0.0056
11 F :dxy -0.3990 0.1003 0.6803
12 F :fxyz -0.0217 -0.0042 -0.0196
13 F :fxyz 0.2269 0.0563 0.2713
14 F :g500 -0.0035 -0.0227 -0.1400
15 F :g500 -0.0035 -0.0227 -0.1400
16 F :g500 -0.0180 -0.0142 -0.1406
Total CPU time used in SIRIUS : 2.03 seconds
Total wall time used in SIRIUS : 0.95 seconds
Date and time (Linux) : Wed Jan 22 09:42:29 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 : -124.5768352786108863
Iter. 1: Coupled cluster CC2 energy : -124.5766734668265485
Iter. 2: Coupled cluster CC2 energy : -124.5804024800147261
Iter. 3: Coupled cluster CC2 energy : -124.5814153270394229
Iter. 4: Coupled cluster CC2 energy : -124.5813142099643898
Iter. 5: Coupled cluster CC2 energy : -124.5813122376784321
Iter. 6: Coupled cluster CC2 energy : -124.5813223944304724
Iter. 7: Coupled cluster CC2 energy : -124.5813233441112402
Iter. 8: Coupled cluster CC2 energy : -124.5813231563916474
Iter. 9: Coupled cluster CC2 energy : -124.5813231695711067
Iter. 10: Coupled cluster CC2 energy : -124.5813231843465871
Iter. 11: Coupled cluster CC2 energy : -124.5813231878205443
CC2 energy converged to within 0.10D-07 is -124.581323187821
Final 2-norm of the CC vector function: 2.25607421D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.1581438539
Total MP2 energy: -124.5768352786
Total CC2 energy: -124.5813231878
+--------------------------------------------+
! 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 0.3203902307 8.7182616652
2 0.3574812630 9.7275599941
3 0.5179761719 14.0948486240
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.260932957103165
@@ 1 2 -124.223841924865596
@@ 1 3 -124.063347015962222
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7183 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2215 %
Double Excitation Contribution : 2.7785 %
||T1||/||T2|| : 5.9153
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 | | 0.936618 |
| 1 1 | 2 5 | 222 | | 0.259726 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.080173 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | -0.038281 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | 0.047512 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | 0.034863 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | 0.034863 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.197202
Printed all double excitations greater than 0.033338
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7276 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3880 %
Double Excitation Contribution : 2.6120 %
||T1||/||T2|| : 6.1062
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 | | -0.281361 |
| 1 1 | 2 5 | 222 | | 0.936694 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.072585 |
| 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | 0.067586 |
| 1 1 1 1 | 5 2 5 5 | 225 222 | 25422 | 0.038700 |
| 1 1 1 1 | 6 2 5 5 | 226 222 | 25647 | 0.035639 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.197371
Printed all double excitations greater than 0.032323
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.0948 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5997 %
Double Excitation Contribution : 3.4003 %
||T1||/||T2|| : 5.3301
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 | | 0.897633 |
| 2 2 | 1 1 | 276 | | 0.220954 |
| 3 3 | 1 1 | 307 | | 0.220954 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | -0.041956 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | 24975 | 0.048168 |
| 1 1 1 1 | 5 3 5 5 | 225 223 | 25423 | 0.037026 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9533
Printed all single excitations greater than 0.196570
Printed all double excitations greater than 0.036880
--------------------------
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 0.2875630034 7.8249873712
2 0.3260377706 8.8719390425
3 0.4699427069 12.7877915554
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.293760184379082
@@ 1 2 -124.255285417230340
@@ 1 3 -124.111380480872427
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8250 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4384 %
Double Excitation Contribution (+/-): 0.1239 % / 0.4376 %
||T1||/||T2|| : 13.3069
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 | | 0.944633 |
| 1 1 | 3 5 | 223 | | 0.243693 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.021655 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | -0.019463 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | (-) 25421 | 0.017843 |
| 1 1 1 1 | 8 1 5 5 | 228 221 | (-) 26099 | -0.017197 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.015096 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.015096 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.199438
Printed all double excitations greater than 0.014987
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8719 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5405 %
Double Excitation Contribution (+/-): 0.0717 % / 0.3878 %
||T1||/||T2|| : 14.7186
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 | | 0.969060 |
| 1 1 | 6 5 | 226 | | 0.205439 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.029405 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | -0.015677 |
| 1 1 1 1 | 5 2 5 5 | 225 222 | (-) 25422 | 0.014545 |
| 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | 0.019779 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.199540
Printed all double excitations greater than 0.013557
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.7878 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5757 %
Double Excitation Contribution (+/-): 0.6486 % / 0.7757 %
||T1||/||T2|| : 8.3191
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 | | -0.347599 |
| 2 2 | 1 1 | 276 | | -0.540399 |
| 2 2 | 2 1 | 277 | | -0.321052 |
| 3 3 | 1 1 | 307 | | -0.540399 |
| 3 3 | 2 1 | 308 | | -0.321052 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | 0.036006 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9552
Printed all single excitations greater than 0.198571
Printed all double excitations greater than 0.023869
*******************************************************************************
--------------------------
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 0.2467758199 6.7151116477
2 0.3831113542 10.4249902538
3 0.5781314006 15.7317556649
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.334547367968852
@@ 2 2 -124.198211833639490
@@ 2 3 -124.003191787246166
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7151 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0725 %
Double Excitation Contribution : 2.9275 %
||T1||/||T2|| : 5.7583
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 | | 0.908488 |
| 2 1 | 2 5 | 126 | | 0.355612 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.056754 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | -0.050270 |
| 1 1 2 1 | 47 21 1 4 | 202 186 | 42012 | -0.037449 |
| 3 3 2 1 | 25 10 1 4 | 105 103 | 90751 | -0.037449 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.197051
Printed all double excitations greater than 0.034220
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.4250 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9139 %
Double Excitation Contribution : 3.0861 %
||T1||/||T2|| : 5.6039
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 | | -0.364752 |
| 2 1 | 2 5 | 126 | | 0.890534 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 22 23 3 4 | 84 188 | 42346 | -0.035168 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.083555 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.072597 |
| 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | -0.045289 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.196890
Printed all double excitations greater than 0.035135
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.7318 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3886 %
Double Excitation Contribution : 3.6114 %
||T1||/||T2|| : 5.1662
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 | | 0.947491 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.038226 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.058877 |
| 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | -0.038748 |
| 1 1 2 1 | 40 24 1 4 | 195 189 | 42683 | -0.061363 |
| 1 1 2 1 | 41 24 1 4 | 196 189 | 42684 | 0.054329 |
| 1 1 2 1 | 44 24 1 4 | 199 189 | 42687 | 0.042014 |
| 1 1 2 1 | 45 24 1 4 | 200 189 | 42688 | 0.039857 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9562
Printed all single excitations greater than 0.196355
Printed all double excitations greater than 0.038008
*******************************************************************************
--------------------------
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 0.1405240696 3.8238544485
2 0.3671882560 9.9917007127
3 0.5665130348 15.4156038499
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.440799118226849
@@ 2 2 -124.214134931772890
@@ 2 3 -124.014810153021472
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8239 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6941 %
Double Excitation Contribution (+/-): 0.0651 % / 0.2407 %
||T1||/||T2|| : 18.0531
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 | | 0.817403 |
| 2 1 | 2 5 | 126 | | 0.556075 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.015173 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.199694
Printed all double excitations greater than 0.011061
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9917 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3616 %
Double Excitation Contribution (+/-): 0.0979 % / 0.5405 %
||T1||/||T2|| : 12.4753
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 | | -0.564114 |
| 2 1 | 2 5 | 126 | | 0.798159 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.030145 |
| 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.019357 |
| 2 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | 0.017308 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | -0.017522 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | 0.016076 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.199361
Printed all double excitations greater than 0.015980
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4156 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1951 %
Double Excitation Contribution (+/-): 0.1946 % / 0.6103 %
||T1||/||T2|| : 11.1016
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 156 | | 0.279032 |
| 2 1 | 1 4 | 94 | | 0.240888 |
| 2 1 | 3 5 | 127 | | 0.896071 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 40 24 1 4 | 195 189 | (-) 42683 | 0.025208 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.199194
Printed all double excitations greater than 0.017943
*******************************************************************************
--------------------------
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 0.2467758199 6.7151116477
2 0.3831113542 10.4249902538
3 0.5781314006 15.7317556649
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.334547367968852
@@ 3 2 -124.198211833639363
@@ 3 3 -124.003191787246095
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7151 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0725 %
Double Excitation Contribution : 2.9275 %
||T1||/||T2|| : 5.7583
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 | | 0.908488 |
| 3 1 | 2 5 | 126 | | 0.355612 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.056754 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | -0.050270 |
| 1 1 3 1 | 31 21 1 4 | 202 186 | 42012 | 0.037449 |
| 3 2 2 1 | 25 10 1 4 | 105 103 | 90751 | -0.037449 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.197051
Printed all double excitations greater than 0.034220
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.4250 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9139 %
Double Excitation Contribution : 3.0861 %
||T1||/||T2|| : 5.6039
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 | | -0.364752 |
| 3 1 | 2 5 | 126 | | 0.890534 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 22 23 3 4 | 84 188 | 42346 | -0.035168 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.083555 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.072597 |
| 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | -0.045289 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.196890
Printed all double excitations greater than 0.035135
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.7318 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3886 %
Double Excitation Contribution : 3.6114 %
||T1||/||T2|| : 5.1662
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 | | 0.947491 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.038226 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.058877 |
| 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | -0.038748 |
| 1 1 3 1 | 24 24 1 4 | 195 189 | 42683 | -0.061363 |
| 1 1 3 1 | 25 24 1 4 | 196 189 | 42684 | 0.054329 |
| 1 1 3 1 | 28 24 1 4 | 199 189 | 42687 | 0.042014 |
| 1 1 3 1 | 29 24 1 4 | 200 189 | 42688 | 0.039857 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9562
Printed all single excitations greater than 0.196355
Printed all double excitations greater than 0.038008
*******************************************************************************
--------------------------
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 0.1405240696 3.8238544485
2 0.3671882560 9.9917007127
3 0.5665130348 15.4156038499
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.440799118226849
@@ 3 2 -124.214134931772776
@@ 3 3 -124.014810153021415
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8239 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6941 %
Double Excitation Contribution (+/-): 0.0651 % / 0.2407 %
||T1||/||T2|| : 18.0531
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 | | 0.817403 |
| 3 1 | 2 5 | 126 | | 0.556075 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.015173 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.199694
Printed all double excitations greater than 0.011061
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9917 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3616 %
Double Excitation Contribution (+/-): 0.0979 % / 0.5405 %
||T1||/||T2|| : 12.4753
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 | | -0.564114 |
| 3 1 | 2 5 | 126 | | 0.798159 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.030145 |
| 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.019357 |
| 3 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | 0.017308 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | -0.017522 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | 0.016076 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.199361
Printed all double excitations greater than 0.015980
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4156 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1951 %
Double Excitation Contribution (+/-): 0.1946 % / 0.6103 %
||T1||/||T2|| : 11.1016
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 172 | | 0.279032 |
| 3 1 | 1 4 | 94 | | 0.240888 |
| 3 1 | 3 5 | 127 | | 0.896071 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 24 24 1 4 | 195 189 | (-) 42683 | 0.025208 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.199194
Printed all double excitations greater than 0.017943
*******************************************************************************
--------------------------
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.112
Start vector guessed from diagonal
... selected element no. 81
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5013132196 13.6414266287
2 0.5014338081 13.6447080093
3 0.5054481701 13.7539443553
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.080009968199164
@@ 4 2 -124.079889379677113
@@ 4 3 -124.075875017701577
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.6414 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5223 %
Double Excitation Contribution : 5.4777 %
||T1||/||T2|| : 4.1540
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 | | 0.591298 |
| 2 3 | 2 1 | 113 | | 0.330142 |
| 3 2 | 1 1 | 81 | | -0.591298 |
| 3 2 | 2 1 | 82 | | -0.330142 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.050074 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.050074 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.050074 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.050074 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9630
Printed all single excitations greater than 0.194445
Printed all double excitations greater than 0.046809
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6447 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8713 %
Double Excitation Contribution : 6.1287 %
||T1||/||T2|| : 3.9137
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 | | 0.530708 |
| 2 3 | 2 1 | 113 | | 0.301533 |
| 3 2 | 1 1 | 81 | | 0.530708 |
| 3 2 | 2 1 | 82 | | 0.301533 |
| 4 1 | 1 5 | 65 | | -0.412673 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.071832 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.051661 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.051661 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9623
Printed all single excitations greater than 0.193774
Printed all double excitations greater than 0.049512
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.7539 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6862 %
Double Excitation Contribution : 4.3138 %
||T1||/||T2|| : 4.7097
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 | | 0.271014 |
| 3 2 | 1 1 | 81 | | 0.271014 |
| 4 1 | 1 5 | 65 | | 0.873629 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.090041 |
| 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | -0.067926 |
| 4 1 1 1 | 1 44 5 3 | 65 154 | 72867 | -0.052886 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.195639
Printed all double excitations greater than 0.041540
*******************************************************************************
--------------------------
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.112
Start vector guessed from diagonal
... selected element no. 81
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4809244164 13.0866190696
2 0.5006184559 13.6225211457
3 0.5030485379 13.6886470424
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.100398771459481
@@ 4 2 -124.080704731934389
@@ 4 3 -124.078274649872284
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0866 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7042 %
Double Excitation Contribution (+/-): 0.3472 % / 0.9486 %
||T1||/||T2|| : 8.7275
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 | | 0.489733 |
| 2 3 | 2 1 | 113 | | 0.278582 |
| 3 2 | 1 1 | 81 | | 0.489733 |
| 3 2 | 2 1 | 82 | | 0.278582 |
| 4 1 | 1 5 | 65 | | 0.567231 |
+-----------------------------------------------------------------------------+
| 4 2 2 1 | 4 1 1 5 | 159 125 | (-) 28183 | 0.007015 |
| 4 2 2 1 | 4 2 1 5 | 159 126 | (-) 28409 | 0.004672 |
| 1 2 3 1 | 40 1 1 5 | 211 125 | (+) 28235 | -0.005468 |
| 1 2 3 1 | 40 2 1 5 | 211 126 | (+) 28461 | -0.006568 |
| 3 1 1 2 | 1 1 5 1 | 125 156 | (+) 35155 | -0.005468 |
| 3 1 1 2 | 2 1 5 1 | 126 156 | (+) 35156 | -0.006568 |
| 3 1 1 2 | 1 20 5 1 | 125 175 | (-) 39449 | 0.007015 |
| 3 1 1 2 | 2 20 5 1 | 126 175 | (-) 39450 | 0.004672 |
| 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.015966 |
| 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | -0.010395 |
| 4 1 1 1 | 1 44 5 3 | 65 154 | (-) 72867 | 0.010128 |
| 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | -0.009972 |
| 4 1 1 1 | 4 44 5 3 | 68 154 | (-) 72870 | -0.005706 |
| 4 1 1 1 | 5 44 5 3 | 69 154 | (-) 72871 | 0.006540 |
| 4 1 1 1 | 6 44 5 3 | 70 154 | (-) 72872 | 0.008801 |
| 4 1 1 1 | 7 45 1 3 | 7 155 | (-) 72951 | -0.004554 |
| 4 1 1 1 | 8 45 1 3 | 8 155 | (-) 72952 | -0.007200 |
| 4 1 1 1 | 4 27 1 4 | 4 192 | (-) 78202 | 0.004630 |
| 4 1 1 1 | 6 27 1 4 | 6 192 | (+) 78204 | 0.006602 |
| 4 1 1 1 | 6 27 1 4 | 6 192 | (-) 78204 | -0.007785 |
| 4 1 1 1 | 11 27 1 4 | 11 192 | (+) 78209 | 0.010839 |
| 4 1 1 1 | 11 27 1 4 | 11 192 | (-) 78209 | -0.011815 |
| 4 1 1 1 | 3 27 2 4 | 19 192 | (+) 78217 | 0.005726 |
| 4 1 1 1 | 3 27 2 4 | 19 192 | (-) 78217 | -0.006027 |
| 4 1 1 1 | 11 27 4 4 | 59 192 | (+) 78257 | 0.006453 |
| 4 1 1 1 | 11 27 4 4 | 59 192 | (-) 78257 | -0.005134 |
| 4 1 1 1 | 12 27 4 4 | 60 192 | (+) 78258 | 0.004967 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | 0.009187 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | -0.006167 |
| 4 1 1 1 | 15 27 4 4 | 63 192 | (+) 78261 | -0.006773 |
| 4 1 1 1 | 15 27 4 4 | 63 192 | (-) 78261 | 0.006164 |
| 4 1 1 1 | 16 27 4 4 | 64 192 | (+) 78262 | 0.006565 |
| 4 1 1 1 | 16 27 4 4 | 64 192 | (-) 78262 | -0.004992 |
| 4 1 1 1 | 2 27 5 4 | 66 192 | (+) 78264 | 0.007827 |
| 4 1 1 1 | 2 27 5 4 | 66 192 | (-) 78264 | -0.006368 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.017268 |
| 4 1 1 1 | 4 28 1 4 | 4 193 | (-) 78344 | 0.011561 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | (+) 78345 | -0.010518 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | (-) 78345 | 0.011539 |
| 4 1 1 1 | 7 28 1 4 | 7 193 | (+) 78347 | 0.008638 |
| 4 1 1 1 | 7 28 1 4 | 7 193 | (-) 78347 | -0.009536 |
| 4 1 1 1 | 8 28 1 4 | 8 193 | (+) 78348 | -0.007380 |
| 4 1 1 1 | 8 28 1 4 | 8 193 | (-) 78348 | 0.006340 |
| 4 1 1 1 | 16 29 4 4 | 64 194 | (+) 78546 | 0.005642 |
| 4 1 1 1 | 16 29 4 4 | 64 194 | (-) 78546 | -0.006815 |
| 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | 0.009957 |
| 4 1 1 1 | 10 30 2 4 | 26 195 | (-) 78650 | 0.008133 |
| 4 1 1 1 | 11 30 2 4 | 27 195 | (-) 78651 | 0.006341 |
| 4 1 1 1 | 13 30 2 4 | 29 195 | (-) 78653 | -0.005589 |
| 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | 0.009065 |
| 4 1 1 1 | 9 30 4 4 | 57 195 | (-) 78681 | 0.008243 |
| 4 1 1 1 | 10 30 4 4 | 58 195 | (+) 78682 | -0.004884 |
| 4 1 1 1 | 10 30 4 4 | 58 195 | (-) 78682 | 0.005528 |
| 4 1 1 1 | 12 30 4 4 | 60 195 | (-) 78684 | -0.004716 |
| 4 1 1 1 | 2 45 3 5 | 34 265 | (+) 88598 | 0.005251 |
| 4 1 1 1 | 2 45 3 5 | 34 265 | (-) 88598 | -0.005935 |
| 4 1 1 1 | 8 45 3 5 | 40 265 | (+) 88604 | 0.004768 |
| 4 1 1 1 | 8 45 3 5 | 40 265 | (-) 88604 | -0.005123 |
| 4 1 1 1 | 2 46 1 5 | 2 266 | (+) 88708 | -0.006773 |
| 4 1 1 1 | 2 46 1 5 | 2 266 | (-) 88708 | 0.006164 |
| 4 1 1 1 | 3 46 1 5 | 3 266 | (+) 88709 | 0.006565 |
| 4 1 1 1 | 3 46 1 5 | 3 266 | (-) 88709 | -0.004992 |
| 4 1 1 1 | 5 46 1 5 | 5 266 | (+) 88711 | 0.007827 |
| 4 1 1 1 | 5 46 1 5 | 5 266 | (-) 88711 | -0.006368 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.017268 |
| 4 1 1 1 | 6 46 4 5 | 54 266 | (-) 88760 | 0.011561 |
| 4 1 1 1 | 7 46 4 5 | 55 266 | (-) 88761 | 0.011539 |
| 4 1 1 1 | 9 46 4 5 | 57 266 | (-) 88763 | -0.009536 |
| 4 1 1 1 | 10 46 4 5 | 58 266 | (-) 88764 | 0.006340 |
| 4 1 1 1 | 3 48 1 5 | 3 268 | (+) 88993 | 0.005642 |
| 4 1 1 1 | 3 48 1 5 | 3 268 | (-) 88993 | -0.006815 |
| 4 1 1 1 | 3 48 4 5 | 51 268 | (+) 89041 | 0.006162 |
| 4 1 1 1 | 3 48 4 5 | 51 268 | (-) 89041 | -0.006710 |
| 4 1 1 1 | 5 48 4 5 | 53 268 | (+) 89043 | 0.006180 |
| 4 1 1 1 | 5 48 4 5 | 53 268 | (-) 89043 | -0.004583 |
| 4 1 1 1 | 7 48 4 5 | 55 268 | (+) 89045 | -0.005053 |
| 4 1 1 1 | 7 48 4 5 | 55 268 | (-) 89045 | 0.005188 |
| 4 1 1 1 | 10 48 4 5 | 58 268 | (+) 89048 | 0.005836 |
| 4 1 1 1 | 1 51 2 5 | 17 271 | (+) 89433 | 0.010518 |
| 4 1 1 1 | 2 51 2 5 | 18 271 | (+) 89434 | 0.004884 |
| 3 1 2 1 | 15 26 1 4 | 95 191 | (+) 78151 | 0.005251 |
| 3 1 2 1 | 15 26 1 4 | 95 191 | (-) 78151 | -0.005935 |
| 3 1 2 1 | 21 26 1 4 | 101 191 | (+) 78157 | 0.004768 |
| 3 1 2 1 | 21 26 1 4 | 101 191 | (-) 78157 | -0.005123 |
| 3 1 2 1 | 5 45 1 5 | 85 265 | (-) 88649 | 0.004630 |
| 3 1 2 1 | 7 45 1 5 | 87 265 | (+) 88651 | 0.006602 |
| 3 1 2 1 | 7 45 1 5 | 87 265 | (-) 88651 | -0.007785 |
| 3 1 2 1 | 12 45 1 5 | 92 265 | (+) 88656 | 0.010839 |
| 3 1 2 1 | 12 45 1 5 | 92 265 | (-) 88656 | -0.011815 |
| 3 1 2 1 | 20 45 1 5 | 100 265 | (+) 88664 | 0.005726 |
| 3 1 2 1 | 20 45 1 5 | 100 265 | (-) 88664 | -0.006027 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.019593 |
| 3 1 2 1 | 5 46 1 5 | 85 266 | (-) 88791 | 0.012590 |
| 3 1 2 1 | 6 46 1 5 | 86 266 | (-) 88792 | 0.013142 |
| 3 1 2 1 | 8 46 1 5 | 88 266 | (-) 88794 | -0.011413 |
| 3 1 2 1 | 9 46 1 5 | 89 266 | (-) 88795 | 0.006983 |
| 3 1 2 1 | 13 46 1 5 | 93 266 | (-) 88799 | 0.004866 |
| 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | 0.009065 |
| 3 1 2 1 | 27 48 1 5 | 107 268 | (-) 89097 | 0.008243 |
| 3 1 2 1 | 28 48 1 5 | 108 268 | (-) 89098 | 0.005528 |
| 3 1 2 1 | 30 48 1 5 | 110 268 | (-) 89100 | -0.004716 |
| 2 1 3 1 | 7 44 1 3 | 118 154 | (-) 72920 | -0.004554 |
| 2 1 3 1 | 8 44 1 3 | 119 154 | (-) 72921 | -0.007200 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.019593 |
| 2 1 3 1 | 4 27 1 4 | 115 192 | (-) 78313 | 0.012590 |
| 2 1 3 1 | 5 27 1 4 | 116 192 | (-) 78314 | 0.013142 |
| 2 1 3 1 | 7 27 1 4 | 118 192 | (-) 78316 | -0.011413 |
| 2 1 3 1 | 8 27 1 4 | 119 192 | (-) 78317 | 0.006983 |
| 2 1 3 1 | 12 27 1 4 | 123 192 | (-) 78321 | 0.004866 |
| 2 1 3 1 | 1 29 1 4 | 112 194 | (+) 78594 | 0.006162 |
| 2 1 3 1 | 1 29 1 4 | 112 194 | (-) 78594 | -0.006710 |
| 2 1 3 1 | 3 29 1 4 | 114 194 | (+) 78596 | 0.006180 |
| 2 1 3 1 | 3 29 1 4 | 114 194 | (-) 78596 | -0.004583 |
| 2 1 3 1 | 5 29 1 4 | 116 194 | (+) 78598 | -0.005053 |
| 2 1 3 1 | 5 29 1 4 | 116 194 | (-) 78598 | 0.005188 |
| 2 1 3 1 | 8 29 1 4 | 119 194 | (+) 78601 | 0.005836 |
| 2 1 3 1 | 29 45 1 5 | 140 265 | (+) 88704 | 0.006453 |
| 2 1 3 1 | 29 45 1 5 | 140 265 | (-) 88704 | -0.005134 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | (+) 88705 | 0.004967 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | 0.009187 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | -0.006167 |
| 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | 0.009957 |
| 2 1 3 1 | 27 48 1 5 | 138 268 | (-) 89128 | 0.008133 |
| 2 1 3 1 | 28 48 1 5 | 139 268 | (-) 89129 | 0.006341 |
| 2 1 3 1 | 30 48 1 5 | 141 268 | (-) 89131 | -0.005589 |
| 2 1 3 1 | 12 55 1 5 | 123 275 | (+) 90107 | -0.008638 |
| 4 2 1 2 | 2 3 3 1 | 34 278 | (+) 90444 | 0.007380 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.198700
Printed all double excitations greater than 0.004553
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6225 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0402 %
Double Excitation Contribution (+/-): 0.4969 % / 1.4630 %
||T1||/||T2|| : 7.0728
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 | | 0.602792 |
| 2 3 | 2 1 | 113 | | 0.335050 |
| 3 2 | 1 1 | 81 | | -0.602792 |
| 3 2 | 2 1 | 82 | | -0.335050 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.028388 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.028388 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.198030
Printed all double excitations greater than 0.027999
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.6886 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0126 %
Double Excitation Contribution (+/-): 0.2059 % / 0.7815 %
||T1||/||T2|| : 10.0138
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 | | -0.353052 |
| 2 3 | 2 1 | 113 | | -0.204193 |
| 3 2 | 1 1 | 81 | | -0.353052 |
| 3 2 | 2 1 | 82 | | -0.204193 |
| 4 1 | 1 5 | 65 | | 0.798997 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.023210 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.199010
Printed all double excitations greater than 0.019874
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 : -124.5813231878205443
Iter. 1: Coupled cluster CCSD energy : -124.5795895356277327
Iter. 2: Coupled cluster CCSD energy : -124.5876303658733235
Iter. 3: Coupled cluster CCSD energy : -124.5887395627737959
Iter. 4: Coupled cluster CCSD energy : -124.5882697941353001
Iter. 5: Coupled cluster CCSD energy : -124.5883117815702121
Iter. 6: Coupled cluster CCSD energy : -124.5883024273662159
Iter. 7: Coupled cluster CCSD energy : -124.5883015931420488
Iter. 8: Coupled cluster CCSD energy : -124.5883014715226551
Iter. 9: Coupled cluster CCSD energy : -124.5883016463486541
Iter. 10: Coupled cluster CCSD energy : -124.5883015762167787
Iter. 11: Coupled cluster CCSD energy : -124.5883015988498528
Iter. 12: Coupled cluster CCSD energy : -124.5883015965856089
CCSD energy converged to within 0.10D-07 is -124.588301596586
Final 2-norm of the CC vector function: 2.52444050D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.1581438539
Total RSTAR energy: -124.5813231878
Total CCSD energy: -124.5883015966
+--------------------------------------------+
! 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 0.3222613439 8.7691772450
2 0.3565648751 9.7026238117
3 0.5076510097 13.8138866694
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.266040252680114
@@ 1 2 -124.231736721502713
@@ 1 3 -124.080650586889305
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7692 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4198 %
Double Excitation Contribution : 4.5802 %
||T1||/||T2|| : 4.5643
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 | | 0.933594 |
| 1 1 | 2 5 | 222 | | 0.235913 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.091405 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | -0.069170 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | 0.064757 |
| 1 1 1 1 | 8 1 5 5 | 228 221 | 26099 | -0.048579 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | 0.045336 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | 0.045336 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.195366
Printed all double excitations greater than 0.042803
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7026 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4876 %
Double Excitation Contribution : 5.5124 %
||T1||/||T2|| : 4.1401
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 | | -0.249959 |
| 1 1 | 2 5 | 222 | | 0.928231 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.093856 |
| 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | 0.079624 |
| 1 1 1 1 | 5 2 5 5 | 225 222 | 25422 | 0.055860 |
| 1 1 1 1 | 6 2 5 5 | 226 222 | 25647 | 0.058060 |
| 1 1 1 1 | 8 2 5 5 | 228 222 | 26100 | -0.047902 |
| 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | -0.061990 |
| 2 2 1 1 | 2 2 5 5 | 126 126 | 64954 | -0.047273 |
| 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | -0.061990 |
| 3 3 1 1 | 2 2 5 5 | 126 126 | 90605 | -0.047273 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.194409
Printed all double excitations greater than 0.046957
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.8139 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 56.0905 %
Double Excitation Contribution : 43.9095 %
||T1||/||T2|| : 1.1302
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 | | 0.712956 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 5 5 | 125 125 | 64828 | -0.281523 |
| 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | -0.340385 |
| 3 3 1 1 | 1 1 5 5 | 125 125 | 90479 | -0.281523 |
| 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | -0.340385 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9479
Printed all single excitations greater than 0.149787
Printed all double excitations greater than 0.132528
--------------------------
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 0.2917237684 7.9382075460
2 0.3301073342 8.9826775010
3 0.4724902493 12.8571137096
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.296577828154142
@@ 1 2 -124.258194262401958
@@ 1 3 -124.115811347269272
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9382 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0828 %
Double Excitation Contribution (+/-): 0.1428 % / 0.7745 %
||T1||/||T2|| : 10.3934
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 | | 0.944650 |
| 1 1 | 3 5 | 223 | | 0.241132 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.025939 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | -0.025688 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | (-) 25421 | 0.022666 |
| 1 1 1 1 | 7 1 5 5 | 227 221 | (-) 25872 | -0.020309 |
| 1 1 1 1 | 8 1 5 5 | 228 221 | (-) 26099 | -0.026955 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.020455 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.020455 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.199081
Printed all double excitations greater than 0.019155
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9827 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1727 %
Double Excitation Contribution (+/-): 0.0722 % / 0.7551 %
||T1||/||T2|| : 10.9486
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 | | 0.968164 |
| 1 1 | 6 5 | 226 | | 0.205885 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.038222 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | -0.026311 |
| 1 1 1 1 | 5 2 5 5 | 225 222 | (-) 25422 | 0.021649 |
| 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | 0.022606 |
| 1 1 1 1 | 7 2 5 5 | 227 222 | (-) 25873 | -0.019169 |
| 1 1 1 1 | 8 2 5 5 | 228 222 | (-) 26100 | -0.021384 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.199171
Printed all double excitations greater than 0.018192
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.8571 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4121 %
Double Excitation Contribution (+/-): 0.6002 % / 0.9877 %
||T1||/||T2|| : 7.8724
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 | | -0.317682 |
| 2 2 | 1 1 | 276 | | -0.542558 |
| 2 2 | 2 1 | 277 | | -0.330312 |
| 3 3 | 1 1 | 307 | | -0.542558 |
| 3 3 | 2 1 | 308 | | -0.330312 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | 0.027410 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9532
Printed all single excitations greater than 0.198406
Printed all double excitations greater than 0.025203
*******************************************************************************
--------------------------
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 0.2467808365 6.7152481584
2 0.3835553341 10.4370715628
3 0.5665977662 15.4179095091
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.341520760056795
@@ 2 2 -124.204746262453881
@@ 2 3 -124.021703830366562
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7152 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9377 %
Double Excitation Contribution : 5.0623 %
||T1||/||T2|| : 4.3306
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 | | 0.896512 |
| 2 1 | 2 5 | 126 | | 0.356443 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.077927 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | -0.077037 |
| 1 1 2 1 | 47 21 1 4 | 202 186 | 42012 | -0.048454 |
| 1 1 2 1 | 51 21 1 4 | 206 186 | 42016 | -0.051831 |
| 3 3 2 1 | 25 10 1 4 | 105 103 | 90751 | -0.048454 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.194872
Printed all double excitations greater than 0.044999
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.4371 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9033 %
Double Excitation Contribution : 6.0967 %
||T1||/||T2|| : 3.9246
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 | | -0.357296 |
| 2 1 | 2 5 | 126 | | 0.874292 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 24 23 3 4 | 86 188 | 42348 | -0.049922 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.105081 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.123106 |
| 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | -0.072076 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9623
Printed all single excitations greater than 0.193807
Printed all double excitations greater than 0.049383
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4179 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.8613 %
Double Excitation Contribution : 22.1387 %
||T1||/||T2|| : 1.8754
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 | | 0.854916 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 22 23 3 4 | 84 188 | 42346 | -0.123438 |
| 2 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.213192 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.160592 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.246709 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | -0.109596 |
| 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | -0.099775 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9488
Printed all single excitations greater than 0.176478
Printed all double excitations greater than 0.094103
*******************************************************************************
--------------------------
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 0.1448724708 3.9421804631
2 0.3693463866 10.0504264317
3 0.5676117871 15.4455024203
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.443429125832964
@@ 2 2 -124.218955210009867
@@ 2 3 -124.020689809505257
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9422 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4946 %
Double Excitation Contribution (+/-): 0.0687 % / 0.4366 %
||T1||/||T2|| : 14.0311
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 | | 0.816906 |
| 2 1 | 2 5 | 126 | | 0.554986 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.023411 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | 0.015670 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | -0.015698 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.199494
Printed all double excitations greater than 0.014218
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.0504 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8695 %
Double Excitation Contribution (+/-): 0.1086 % / 1.0219 %
||T1||/||T2|| : 9.3517
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 | | -0.561291 |
| 2 1 | 2 5 | 126 | | 0.797087 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | 0.023053 |
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.044937 |
| 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.026352 |
| 2 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | 0.029318 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | 0.022003 |
| 1 1 2 1 | 51 21 1 4 | 206 186 | (-) 42016 | -0.022401 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.198866
Printed all double excitations greater than 0.021265
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4455 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4377 %
Double Excitation Contribution (+/-): 0.1528 % / 1.4096 %
||T1||/||T2|| : 7.9376
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 | | 0.954485 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.035959 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.034357 |
| 1 1 2 1 | 40 24 1 4 | 195 189 | (-) 42683 | 0.039278 |
| 1 1 2 1 | 41 24 1 4 | 196 189 | (-) 42684 | -0.027477 |
| 1 1 2 1 | 42 24 1 4 | 197 189 | (-) 42685 | 0.027046 |
| 1 1 2 1 | 44 24 1 4 | 199 189 | (-) 42687 | -0.025697 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9577
Printed all single excitations greater than 0.198432
Printed all double excitations greater than 0.024999
*******************************************************************************
--------------------------
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 0.2467808365 6.7152481584
2 0.3835553341 10.4370715628
3 0.5665977662 15.4179095091
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.341520760056810
@@ 3 2 -124.204746262453853
@@ 3 3 -124.021703830366604
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7152 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9377 %
Double Excitation Contribution : 5.0623 %
||T1||/||T2|| : 4.3306
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 | | 0.896512 |
| 3 1 | 2 5 | 126 | | 0.356443 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.077927 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | -0.077037 |
| 1 1 3 1 | 31 21 1 4 | 202 186 | 42012 | 0.048454 |
| 1 1 3 1 | 35 21 1 4 | 206 186 | 42016 | -0.051831 |
| 3 2 2 1 | 25 10 1 4 | 105 103 | 90751 | -0.048454 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.194872
Printed all double excitations greater than 0.044999
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.4371 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9033 %
Double Excitation Contribution : 6.0967 %
||T1||/||T2|| : 3.9246
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 | | -0.357296 |
| 3 1 | 2 5 | 126 | | 0.874292 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 24 23 3 4 | 86 188 | 42348 | -0.049922 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.105081 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.123106 |
| 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | -0.072076 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9623
Printed all single excitations greater than 0.193807
Printed all double excitations greater than 0.049383
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4179 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.8613 %
Double Excitation Contribution : 22.1387 %
||T1||/||T2|| : 1.8754
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 | | 0.854916 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 22 23 3 4 | 84 188 | 42346 | -0.123438 |
| 3 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.213192 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.160592 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.246709 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | -0.109596 |
| 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | -0.099775 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9488
Printed all single excitations greater than 0.176478
Printed all double excitations greater than 0.094103
*******************************************************************************
--------------------------
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 0.1448724708 3.9421804631
2 0.3693463866 10.0504264317
3 0.5676117871 15.4455024203
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.443429125832992
@@ 3 2 -124.218955210009824
@@ 3 3 -124.020689809505299
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9422 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4946 %
Double Excitation Contribution (+/-): 0.0687 % / 0.4366 %
||T1||/||T2|| : 14.0311
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 | | 0.816906 |
| 3 1 | 2 5 | 126 | | 0.554986 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.023411 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | 0.015670 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | -0.015698 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.199494
Printed all double excitations greater than 0.014218
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.0504 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8695 %
Double Excitation Contribution (+/-): 0.1086 % / 1.0219 %
||T1||/||T2|| : 9.3517
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 | | -0.561291 |
| 3 1 | 2 5 | 126 | | 0.797087 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | 0.023053 |
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.044937 |
| 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.026352 |
| 3 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | 0.029318 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | 0.022003 |
| 1 1 3 1 | 35 21 1 4 | 206 186 | (-) 42016 | -0.022401 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.198866
Printed all double excitations greater than 0.021265
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4455 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4377 %
Double Excitation Contribution (+/-): 0.1528 % / 1.4096 %
||T1||/||T2|| : 7.9376
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 | | 0.954485 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.035959 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.034357 |
| 1 1 3 1 | 24 24 1 4 | 195 189 | (-) 42683 | 0.039278 |
| 1 1 3 1 | 25 24 1 4 | 196 189 | (-) 42684 | -0.027477 |
| 1 1 3 1 | 26 24 1 4 | 197 189 | (-) 42685 | 0.027046 |
| 1 1 3 1 | 28 24 1 4 | 199 189 | (-) 42687 | -0.025697 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9577
Printed all single excitations greater than 0.198432
Printed all double excitations greater than 0.024999
*******************************************************************************
--------------------------
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 0.4416755861 12.0186040706
2 0.5071714504 13.8008371968
3 0.5092848175 13.8583448406
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.146626010445104
@@ 4 2 -124.081130146199314
@@ 4 3 -124.079016779109523
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.0186 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 39.2258 %
Double Excitation Contribution : 60.7742 %
||T1||/||T2|| : 0.8034
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 | | -0.160695 |
| 3 2 | 1 1 | 81 | | -0.160695 |
| 4 1 | 1 5 | 65 | | 0.552942 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.519982 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.360236 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.360236 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | -0.203994 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.125261
Printed all double excitations greater than 0.155916
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8008 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0375 %
Double Excitation Contribution : 5.9625 %
||T1||/||T2|| : 3.9713
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 | | 0.583552 |
| 2 3 | 2 1 | 113 | | 0.335720 |
| 3 2 | 1 1 | 81 | | -0.583552 |
| 3 2 | 2 1 | 82 | | -0.335720 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.026487 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.026487 |
| 4 2 2 1 | 15 1 1 3 | 170 63 | 14182 | -0.010151 |
| 4 2 2 1 | 4 1 1 5 | 159 125 | 28183 | -0.024155 |
| 4 2 2 1 | 9 1 1 5 | 164 125 | 28188 | -0.012145 |
| 4 2 2 1 | 4 2 1 5 | 159 126 | 28409 | -0.018975 |
| 4 2 2 1 | 9 2 1 5 | 164 126 | 28414 | -0.011734 |
| 1 2 3 1 | 43 1 1 3 | 214 63 | 14226 | -0.010151 |
| 1 2 3 1 | 40 1 1 5 | 211 125 | 28235 | -0.024155 |
| 1 2 3 1 | 41 1 1 5 | 212 125 | 28236 | -0.012145 |
| 1 2 3 1 | 40 2 1 5 | 211 126 | 28461 | -0.018975 |
| 1 2 3 1 | 41 2 1 5 | 212 126 | 28462 | -0.011734 |
| 3 1 1 2 | 1 1 5 1 | 125 156 | 35155 | 0.024155 |
| 3 1 1 2 | 2 1 5 1 | 126 156 | 35156 | 0.018975 |
| 3 1 1 2 | 1 2 5 1 | 125 157 | 35381 | 0.012145 |
| 3 1 1 2 | 2 2 5 1 | 126 157 | 35382 | 0.011734 |
| 3 1 1 2 | 1 4 3 1 | 63 159 | 35771 | 0.010151 |
| 3 1 1 2 | 1 20 5 1 | 125 175 | 39449 | -0.024155 |
| 3 1 1 2 | 2 20 5 1 | 126 175 | 39450 | -0.018975 |
| 3 1 1 2 | 1 25 5 1 | 125 180 | 40579 | -0.012145 |
| 3 1 1 2 | 2 25 5 1 | 126 180 | 40580 | -0.011734 |
| 3 1 1 2 | 1 31 3 1 | 63 186 | 41873 | -0.010151 |
| 4 1 1 1 | 7 45 1 3 | 7 155 | 72951 | -0.016556 |
| 4 1 1 1 | 8 45 1 3 | 8 155 | 72952 | -0.012465 |
| 4 1 1 1 | 6 27 1 4 | 6 192 | 78204 | -0.013987 |
| 4 1 1 1 | 11 27 1 4 | 11 192 | 78209 | -0.023073 |
| 4 1 1 1 | 3 27 2 4 | 19 192 | 78217 | -0.012228 |
| 4 1 1 1 | 11 27 4 4 | 59 192 | 78257 | -0.023514 |
| 4 1 1 1 | 12 27 4 4 | 60 192 | 78258 | -0.010493 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | -0.017348 |
| 4 1 1 1 | 14 27 4 4 | 62 192 | 78260 | -0.016556 |
| 4 1 1 1 | 15 27 4 4 | 63 192 | 78261 | 0.022519 |
| 4 1 1 1 | 16 27 4 4 | 64 192 | 78262 | -0.015153 |
| 4 1 1 1 | 2 27 5 4 | 66 192 | 78264 | -0.017040 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.040917 |
| 4 1 1 1 | 4 28 1 4 | 4 193 | 78344 | 0.027642 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | 78345 | 0.025774 |
| 4 1 1 1 | 7 28 1 4 | 7 193 | 78347 | -0.020340 |
| 4 1 1 1 | 8 28 1 4 | 8 193 | 78348 | 0.015687 |
| 4 1 1 1 | 16 29 4 4 | 64 194 | 78546 | -0.014267 |
| 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | 0.023756 |
| 4 1 1 1 | 10 30 2 4 | 26 195 | 78650 | 0.019728 |
| 4 1 1 1 | 11 30 2 4 | 27 195 | 78651 | 0.016608 |
| 4 1 1 1 | 13 30 2 4 | 29 195 | 78653 | -0.014014 |
| 4 1 1 1 | 14 30 2 4 | 30 195 | 78654 | 0.011358 |
| 4 1 1 1 | 8 30 4 4 | 56 195 | 78680 | 0.024392 |
| 4 1 1 1 | 9 30 4 4 | 57 195 | 78681 | 0.019728 |
| 4 1 1 1 | 10 30 4 4 | 58 195 | 78682 | 0.013946 |
| 4 1 1 1 | 12 30 4 4 | 60 195 | 78684 | -0.010444 |
| 4 1 1 1 | 13 30 4 4 | 61 195 | 78685 | 0.010092 |
| 4 1 1 1 | 12 34 5 4 | 76 199 | 79268 | -0.010130 |
| 4 1 1 1 | 2 45 3 5 | 34 265 | 88598 | 0.012823 |
| 4 1 1 1 | 8 45 3 5 | 40 265 | 88604 | 0.011168 |
| 4 1 1 1 | 1 46 1 5 | 1 266 | 88707 | -0.016556 |
| 4 1 1 1 | 2 46 1 5 | 2 266 | 88708 | -0.022519 |
| 4 1 1 1 | 3 46 1 5 | 3 266 | 88709 | 0.015153 |
| 4 1 1 1 | 5 46 1 5 | 5 266 | 88711 | 0.017040 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.040917 |
| 4 1 1 1 | 6 46 4 5 | 54 266 | 88760 | -0.027642 |
| 4 1 1 1 | 7 46 4 5 | 55 266 | 88761 | -0.025774 |
| 4 1 1 1 | 9 46 4 5 | 57 266 | 88763 | 0.020340 |
| 4 1 1 1 | 10 46 4 5 | 58 266 | 88764 | -0.015687 |
| 4 1 1 1 | 3 48 1 5 | 3 268 | 88993 | 0.014267 |
| 4 1 1 1 | 3 48 4 5 | 51 268 | 89041 | 0.029681 |
| 4 1 1 1 | 5 48 4 5 | 53 268 | 89043 | 0.014302 |
| 4 1 1 1 | 6 48 4 5 | 54 268 | 89044 | -0.012465 |
| 4 1 1 1 | 7 48 4 5 | 55 268 | 89045 | -0.020555 |
| 4 1 1 1 | 10 48 4 5 | 58 268 | 89048 | 0.010897 |
| 4 1 1 1 | 15 53 1 5 | 15 273 | 89715 | 0.010130 |
| 4 1 1 1 | 4 53 2 5 | 20 273 | 89720 | -0.009992 |
| 4 1 1 1 | 4 55 5 5 | 68 275 | 90052 | -0.009841 |
| 3 1 2 1 | 15 26 1 4 | 95 191 | 78151 | -0.012823 |
| 3 1 2 1 | 21 26 1 4 | 101 191 | 78157 | -0.011168 |
| 3 1 2 1 | 1 34 1 4 | 81 199 | 79273 | 0.009992 |
| 3 1 2 1 | 7 45 1 5 | 87 265 | 88651 | 0.013987 |
| 3 1 2 1 | 12 45 1 5 | 92 265 | 88656 | 0.023073 |
| 3 1 2 1 | 20 45 1 5 | 100 265 | 88664 | 0.012228 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.040917 |
| 3 1 2 1 | 5 46 1 5 | 85 266 | 88791 | -0.028277 |
| 3 1 2 1 | 6 46 1 5 | 86 266 | 88792 | -0.030512 |
| 3 1 2 1 | 8 46 1 5 | 88 266 | 88794 | 0.026124 |
| 3 1 2 1 | 9 46 1 5 | 89 266 | 88795 | -0.018404 |
| 3 1 2 1 | 13 46 1 5 | 93 266 | 88799 | -0.011083 |
| 3 1 2 1 | 14 46 1 5 | 94 266 | 88800 | -0.010771 |
| 3 1 2 1 | 26 48 1 5 | 106 268 | 89096 | -0.024392 |
| 3 1 2 1 | 27 48 1 5 | 107 268 | 89097 | -0.019728 |
| 3 1 2 1 | 28 48 1 5 | 108 268 | 89098 | -0.013946 |
| 3 1 2 1 | 30 48 1 5 | 110 268 | 89100 | 0.010444 |
| 3 1 2 1 | 31 48 1 5 | 111 268 | 89101 | -0.010092 |
| 2 1 3 1 | 7 44 1 3 | 118 154 | 72920 | 0.016556 |
| 2 1 3 1 | 8 44 1 3 | 119 154 | 72921 | 0.012465 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.040917 |
| 2 1 3 1 | 4 27 1 4 | 115 192 | 78313 | 0.028277 |
| 2 1 3 1 | 5 27 1 4 | 116 192 | 78314 | 0.030512 |
| 2 1 3 1 | 7 27 1 4 | 118 192 | 78316 | -0.026124 |
| 2 1 3 1 | 8 27 1 4 | 119 192 | 78317 | 0.018404 |
| 2 1 3 1 | 12 27 1 4 | 123 192 | 78321 | 0.011083 |
| 2 1 3 1 | 13 27 1 4 | 124 192 | 78322 | 0.010771 |
| 2 1 3 1 | 1 29 1 4 | 112 194 | 78594 | -0.029681 |
| 2 1 3 1 | 3 29 1 4 | 114 194 | 78596 | -0.014302 |
| 2 1 3 1 | 4 29 1 4 | 115 194 | 78597 | -0.012465 |
| 2 1 3 1 | 5 29 1 4 | 116 194 | 78598 | 0.020555 |
| 2 1 3 1 | 8 29 1 4 | 119 194 | 78601 | -0.010897 |
| 2 1 3 1 | 18 36 1 4 | 129 201 | 79605 | 0.009841 |
| 2 1 3 1 | 29 45 1 5 | 140 265 | 88704 | 0.023514 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | 88705 | 0.010493 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | 0.017348 |
| 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | -0.023756 |
| 2 1 3 1 | 27 48 1 5 | 138 268 | 89128 | -0.019728 |
| 2 1 3 1 | 28 48 1 5 | 139 268 | 89129 | -0.016608 |
| 2 1 3 1 | 30 48 1 5 | 141 268 | 89131 | 0.014014 |
| 2 1 3 1 | 31 48 1 5 | 142 268 | 89132 | -0.011358 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.193946
Printed all double excitations greater than 0.009767
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.8583 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0761 %
Double Excitation Contribution : 5.9239 %
||T1||/||T2|| : 3.9851
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 | | 0.519634 |
| 2 3 | 2 1 | 113 | | 0.293066 |
| 3 2 | 1 1 | 81 | | 0.519634 |
| 3 2 | 2 1 | 82 | | 0.293066 |
| 4 1 | 1 5 | 65 | | 0.452166 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.030457 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.016256 |
| 3 2 1 1 | 7 1 5 5 | 131 125 | 28155 | 0.011469 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.016256 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | -0.013003 |
| 3 2 1 1 | 7 2 5 5 | 131 126 | 28381 | 0.010116 |
| 3 2 1 1 | 1 7 5 5 | 125 131 | 29505 | 0.011469 |
| 3 2 1 1 | 2 7 5 5 | 126 131 | 29506 | 0.010116 |
| 4 2 2 1 | 3 1 1 5 | 158 125 | 28182 | -0.011151 |
| 4 2 2 1 | 4 1 1 5 | 159 125 | 28183 | 0.018154 |
| 4 2 2 1 | 4 2 1 5 | 159 126 | 28409 | 0.015716 |
| 1 2 3 1 | 40 1 1 5 | 211 125 | 28235 | -0.017967 |
| 1 2 3 1 | 41 1 1 5 | 212 125 | 28236 | -0.011770 |
| 1 2 3 1 | 40 2 1 5 | 211 126 | 28461 | -0.010161 |
| 1 2 3 1 | 41 2 1 5 | 212 126 | 28462 | -0.010399 |
| 3 1 1 2 | 1 1 5 1 | 125 156 | 35155 | -0.017967 |
| 3 1 1 2 | 2 1 5 1 | 126 156 | 35156 | -0.010161 |
| 3 1 1 2 | 1 2 5 1 | 125 157 | 35381 | -0.011770 |
| 3 1 1 2 | 2 2 5 1 | 126 157 | 35382 | -0.010399 |
| 3 1 1 2 | 1 19 5 1 | 125 174 | 39223 | -0.011151 |
| 3 1 1 2 | 1 20 5 1 | 125 175 | 39449 | -0.018154 |
| 3 1 1 2 | 2 20 5 1 | 126 175 | 39450 | -0.015716 |
| 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | -0.048440 |
| 4 1 1 1 | 16 44 4 3 | 64 154 | 72866 | 0.024787 |
| 4 1 1 1 | 1 44 5 3 | 65 154 | 72867 | -0.040818 |
| 4 1 1 1 | 3 44 5 3 | 67 154 | 72869 | 0.029323 |
| 4 1 1 1 | 4 44 5 3 | 68 154 | 72870 | 0.013529 |
| 4 1 1 1 | 5 44 5 3 | 69 154 | 72871 | -0.023488 |
| 4 1 1 1 | 6 44 5 3 | 70 154 | 72872 | -0.028637 |
| 4 1 1 1 | 12 44 5 3 | 76 154 | 72878 | -0.010898 |
| 4 1 1 1 | 6 27 1 4 | 6 192 | 78204 | 0.012508 |
| 4 1 1 1 | 11 27 1 4 | 11 192 | 78209 | 0.020445 |
| 4 1 1 1 | 3 27 2 4 | 19 192 | 78217 | 0.010812 |
| 4 1 1 1 | 11 27 4 4 | 59 192 | 78257 | 0.018585 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | 0.012747 |
| 4 1 1 1 | 14 27 4 4 | 62 192 | 78260 | 0.013834 |
| 4 1 1 1 | 15 27 4 4 | 63 192 | 78261 | -0.018799 |
| 4 1 1 1 | 16 27 4 4 | 64 192 | 78262 | 0.013361 |
| 4 1 1 1 | 2 27 5 4 | 66 192 | 78264 | 0.014110 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.038553 |
| 4 1 1 1 | 4 28 1 4 | 4 193 | 78344 | -0.026451 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | 78345 | -0.023648 |
| 4 1 1 1 | 7 28 1 4 | 7 193 | 78347 | 0.018014 |
| 4 1 1 1 | 8 28 1 4 | 8 193 | 78348 | -0.014162 |
| 4 1 1 1 | 16 29 4 4 | 64 194 | 78546 | 0.012330 |
| 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | -0.025600 |
| 4 1 1 1 | 10 30 2 4 | 26 195 | 78650 | -0.019672 |
| 4 1 1 1 | 11 30 2 4 | 27 195 | 78651 | -0.015441 |
| 4 1 1 1 | 13 30 2 4 | 29 195 | 78653 | 0.012501 |
| 4 1 1 1 | 14 30 2 4 | 30 195 | 78654 | -0.010354 |
| 4 1 1 1 | 8 30 4 4 | 56 195 | 78680 | -0.023438 |
| 4 1 1 1 | 9 30 4 4 | 57 195 | 78681 | -0.019565 |
| 4 1 1 1 | 10 30 4 4 | 58 195 | 78682 | -0.012832 |
| 4 1 1 1 | 2 45 3 5 | 34 265 | 88598 | 0.011547 |
| 4 1 1 1 | 8 45 3 5 | 40 265 | 88604 | 0.009968 |
| 4 1 1 1 | 1 46 1 5 | 1 266 | 88707 | -0.013834 |
| 4 1 1 1 | 2 46 1 5 | 2 266 | 88708 | -0.018799 |
| 4 1 1 1 | 3 46 1 5 | 3 266 | 88709 | 0.013361 |
| 4 1 1 1 | 5 46 1 5 | 5 266 | 88711 | 0.014110 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.038553 |
| 4 1 1 1 | 6 46 4 5 | 54 266 | 88760 | -0.026451 |
| 4 1 1 1 | 7 46 4 5 | 55 266 | 88761 | -0.023648 |
| 4 1 1 1 | 9 46 4 5 | 57 266 | 88763 | 0.018014 |
| 4 1 1 1 | 10 46 4 5 | 58 266 | 88764 | -0.014162 |
| 4 1 1 1 | 3 48 1 5 | 3 268 | 88993 | 0.012330 |
| 4 1 1 1 | 3 48 4 5 | 51 268 | 89041 | 0.025210 |
| 4 1 1 1 | 5 48 4 5 | 53 268 | 89043 | 0.010948 |
| 4 1 1 1 | 6 48 4 5 | 54 268 | 89044 | -0.010781 |
| 4 1 1 1 | 7 48 4 5 | 55 268 | 89045 | -0.017502 |
| 3 1 2 1 | 15 26 1 4 | 95 191 | 78151 | 0.011547 |
| 3 1 2 1 | 21 26 1 4 | 101 191 | 78157 | 0.009968 |
| 3 1 2 1 | 7 45 1 5 | 87 265 | 88651 | 0.012508 |
| 3 1 2 1 | 12 45 1 5 | 92 265 | 88656 | 0.020445 |
| 3 1 2 1 | 20 45 1 5 | 100 265 | 88664 | 0.010812 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.043904 |
| 3 1 2 1 | 5 46 1 5 | 85 266 | 88791 | -0.029213 |
| 3 1 2 1 | 6 46 1 5 | 86 266 | 88792 | -0.028765 |
| 3 1 2 1 | 8 46 1 5 | 88 266 | 88794 | 0.023898 |
| 3 1 2 1 | 9 46 1 5 | 89 266 | 88795 | -0.017169 |
| 3 1 2 1 | 13 46 1 5 | 93 266 | 88799 | -0.009964 |
| 3 1 2 1 | 14 46 1 5 | 94 266 | 88800 | -0.009879 |
| 3 1 2 1 | 26 48 1 5 | 106 268 | 89096 | -0.023438 |
| 3 1 2 1 | 27 48 1 5 | 107 268 | 89097 | -0.019565 |
| 3 1 2 1 | 28 48 1 5 | 108 268 | 89098 | -0.012832 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.043904 |
| 2 1 3 1 | 4 27 1 4 | 115 192 | 78313 | -0.029213 |
| 2 1 3 1 | 5 27 1 4 | 116 192 | 78314 | -0.028765 |
| 2 1 3 1 | 7 27 1 4 | 118 192 | 78316 | 0.023898 |
| 2 1 3 1 | 8 27 1 4 | 119 192 | 78317 | -0.017169 |
| 2 1 3 1 | 12 27 1 4 | 123 192 | 78321 | -0.009964 |
| 2 1 3 1 | 13 27 1 4 | 124 192 | 78322 | -0.009879 |
| 2 1 3 1 | 1 29 1 4 | 112 194 | 78594 | 0.025210 |
| 2 1 3 1 | 3 29 1 4 | 114 194 | 78596 | 0.010948 |
| 2 1 3 1 | 4 29 1 4 | 115 194 | 78597 | 0.010781 |
| 2 1 3 1 | 5 29 1 4 | 116 194 | 78598 | -0.017502 |
| 2 1 3 1 | 29 45 1 5 | 140 265 | 88704 | 0.018585 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | 0.012747 |
| 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | -0.025600 |
| 2 1 3 1 | 27 48 1 5 | 138 268 | 89128 | -0.019672 |
| 2 1 3 1 | 28 48 1 5 | 139 268 | 89129 | -0.015441 |
| 2 1 3 1 | 30 48 1 5 | 141 268 | 89131 | 0.012501 |
| 2 1 3 1 | 31 48 1 5 | 142 268 | 89132 | -0.010354 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.193986
Printed all double excitations greater than 0.009736
*******************************************************************************
--------------------------
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 0.4516420425 12.2898051426
2 0.4844717542 13.1831470432
3 0.5036489289 13.7049845123
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.136659554132677
@@ 4 2 -124.103829842357086
@@ 4 3 -124.084652667644974
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2898 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 43.0998 %
Double Excitation Contribution (+/-): 0.6565 % / 56.2437 %
||T1||/||T2|| : 0.8703
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 | | 0.394494 |
| 2 3 | 2 1 | 113 | | 0.231506 |
| 3 2 | 1 1 | 81 | | -0.394494 |
| 3 2 | 2 1 | 82 | | -0.231506 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.491511 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.349243 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.349243 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | (-) 28376 | 0.205604 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.131301
Printed all double excitations greater than 0.150864
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.1831 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5608 %
Double Excitation Contribution (+/-): 0.3155 % / 1.1237 %
||T1||/||T2|| : 8.2755
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 | | 0.457661 |
| 2 3 | 2 1 | 113 | | 0.270212 |
| 3 2 | 1 1 | 81 | | 0.457661 |
| 3 2 | 2 1 | 82 | | 0.270212 |
| 4 1 | 1 5 | 65 | | 0.622584 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.025712 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.198556
Printed all double excitations greater than 0.023993
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.7050 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3232 %
Double Excitation Contribution (+/-): 0.2090 % / 1.4678 %
||T1||/||T2|| : 7.6575
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 | | -0.386679 |
| 2 3 | 2 1 | 113 | | -0.225739 |
| 3 2 | 1 1 | 81 | | -0.386679 |
| 3 2 | 2 1 | 82 | | -0.225739 |
| 4 1 | 1 5 | 65 | | 0.747125 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.031567 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.031567 |
| 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.034115 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.198316
Printed all double excitations greater than 0.025898
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 : -124.5883015965856089
Iter. 1: Coupled cluster CC3 energy : -124.6014127672504941
Iter. 2: Coupled cluster CC3 energy : -124.6010969585367718
Iter. 3: Coupled cluster CC3 energy : -124.6016216969027113
Iter. 4: Coupled cluster CC3 energy : -124.6017757425971126
Iter. 5: Coupled cluster CC3 energy : -124.6017538986816504
Iter. 6: Coupled cluster CC3 energy : -124.6017541045535637
Iter. 7: Coupled cluster CC3 energy : -124.6017550724650249
Iter. 8: Coupled cluster CC3 energy : -124.6017548203668781
Iter. 9: Coupled cluster CC3 energy : -124.6017548360169798
Iter. 10: Coupled cluster CC3 energy : -124.6017548320479733
CC3 energy converged to within 0.10D-07 is -124.601754832048
Final 2-norm of the CC vector function: 4.59986420D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.1581438539
Total RSTAR energy: -124.5883015966
Total CC3 energy: -124.6017548320
+--------------------------------------------+
! 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= 0.507651
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3156323938 8.5887943374
2 0.3529362833 9.6038848053
3 0.4774380496 12.9917502050
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.286122438226968
@@ 1 2 -124.248818548790950
@@ 1 3 -124.124316782413956
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5888 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3733 %
Double Excitation Contribution : 5.6267 %
||T1||/||T2|| : 4.0954
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 | | 0.926918 |
| 1 1 | 2 5 | 222 | | 0.243651 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.100630 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | -0.070508 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | 0.071304 |
| 1 1 1 1 | 8 1 5 5 | 228 221 | 26099 | -0.048485 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | 0.057718 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | 0.057718 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.194292
Printed all double excitations greater than 0.047441
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6039 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3481 %
Double Excitation Contribution : 6.6519 %
||T1||/||T2|| : 3.7461
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 | | -0.241681 |
| 1 1 | 2 5 | 222 | | 0.924380 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.098910 |
| 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | 0.082257 |
| 1 1 1 1 | 5 2 5 5 | 225 222 | 25422 | 0.057737 |
| 1 1 1 1 | 6 2 5 5 | 226 222 | 25647 | 0.059586 |
| 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | -0.077290 |
| 2 2 1 1 | 2 2 5 5 | 126 126 | 64954 | -0.052933 |
| 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | -0.077290 |
| 3 3 1 1 | 2 2 5 5 | 126 126 | 90605 | -0.052933 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.193234
Printed all double excitations greater than 0.051582
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.9918 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.1598 %
Double Excitation Contribution : 79.8402 %
||T1||/||T2|| : 0.5025
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 | | -0.148088 |
| 1 1 | 3 5 | 223 | | 0.371841 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 5 5 | 125 125 | 64828 | -0.384207 |
| 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | -0.462484 |
| 3 3 1 1 | 1 1 5 5 | 125 125 | 90479 | -0.384207 |
| 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | -0.462484 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9398
Printed all single excitations greater than 0.089799
Printed all double excitations greater than 0.178707
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= 0.477438
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.315763 8.592339
2 0.353004 9.605732
3 0.477761 13.000528
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= 0.477761
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.315762 8.592311
2 0.353004 9.605716
3 0.477758 13.000448
Converged root to diff. 0.000003 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -124.123997160065656
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5923 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3870 %
Double Excitation Contribution : 5.6130 %
||T1||/||T2|| : 4.1007
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 | | 0.927008 |
| 1 1 | 2 5 | 222 | | 0.243553 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.100487 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | -0.070504 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | 0.071226 |
| 1 1 1 1 | 8 1 5 5 | 228 221 | 26099 | -0.048505 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | 0.057563 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | 0.057563 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.194306
Printed all double excitations greater than 0.047383
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6057 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3606 %
Double Excitation Contribution : 6.6394 %
||T1||/||T2|| : 3.7499
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 | | -0.241778 |
| 1 1 | 2 5 | 222 | | 0.924418 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.098835 |
| 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | 0.082212 |
| 1 1 1 1 | 5 2 5 5 | 225 222 | 25422 | 0.057717 |
| 1 1 1 1 | 6 2 5 5 | 226 222 | 25647 | 0.059567 |
| 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | -0.077155 |
| 2 2 1 1 | 2 2 5 5 | 126 126 | 64954 | -0.052899 |
| 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | -0.077155 |
| 3 3 1 1 | 2 2 5 5 | 126 126 | 90605 | -0.052899 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.193247
Printed all double excitations greater than 0.051534
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.0004 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.3007 %
Double Excitation Contribution : 79.6993 %
||T1||/||T2|| : 0.5047
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 | | -0.148060 |
| 1 1 | 3 5 | 223 | | 0.373364 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 5 5 | 125 125 | 64828 | -0.383753 |
| 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | -0.462168 |
| 3 3 1 1 | 1 1 5 5 | 125 125 | 90479 | -0.383753 |
| 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | -0.462168 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9397
Printed all single excitations greater than 0.090113
Printed all double excitations greater than 0.178549
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= 0.353004
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.316254 8.605719
2 0.353266 9.612843
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= 0.353266
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.316254 8.605699
2 0.353265 9.612832
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 -124.248489753244726
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6057 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4406 %
Double Excitation Contribution : 5.5594 %
||T1||/||T2|| : 4.1216
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 | | 0.927361 |
| 1 1 | 2 5 | 222 | | 0.243146 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.100027 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | -0.070489 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | 0.070953 |
| 1 1 1 1 | 8 1 5 5 | 228 221 | 26099 | -0.048561 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | 0.056914 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | 0.056914 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.194361
Printed all double excitations greater than 0.047157
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6128 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4084 %
Double Excitation Contribution : 6.5916 %
||T1||/||T2|| : 3.7644
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 | | -0.242143 |
| 1 1 | 2 5 | 222 | | 0.924566 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.098589 |
| 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | 0.082077 |
| 1 1 1 1 | 5 2 5 5 | 225 222 | 25422 | 0.057660 |
| 1 1 1 1 | 6 2 5 5 | 226 222 | 25647 | 0.059515 |
| 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | -0.076628 |
| 2 2 1 1 | 2 2 5 5 | 126 126 | 64954 | -0.052724 |
| 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | -0.076628 |
| 3 3 1 1 | 2 2 5 5 | 126 126 | 90605 | -0.052724 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.193296
Printed all double excitations greater than 0.051348
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.316254
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.316392 8.609462
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.316392
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.316392 8.609451
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 -124.285363305043759
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6095 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4553 %
Double Excitation Contribution : 5.5447 %
||T1||/||T2|| : 4.1274
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 | | 0.927439 |
| 1 1 | 2 5 | 222 | | 0.243118 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.099868 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | -0.070480 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | 0.070861 |
| 1 1 1 1 | 8 1 5 5 | 228 221 | 26099 | -0.048576 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | 0.056753 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | 0.056753 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.194376
Printed all double excitations greater than 0.047094
--------------------------
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= 0.472490
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2863797147 7.7927884459
2 0.3276496227 8.9157997697
3 0.4698385685 12.7849578045
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.315375117376377
@@ 1 2 -124.274105209341172
@@ 1 3 -124.131916263532133
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7928 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8363 %
Double Excitation Contribution (+/-): 0.1949 % / 0.9688 %
||T1||/||T2|| : 9.2157
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 | | 0.945599 |
| 1 1 | 3 5 | 223 | | 0.234050 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.028407 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | -0.027397 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | (-) 25421 | 0.023523 |
| 1 1 1 1 | 8 1 5 5 | 228 221 | (-) 26099 | -0.027703 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.026038 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.026038 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.198833
Printed all double excitations greater than 0.021575
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9158 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0216 %
Double Excitation Contribution (+/-): 0.0945 % / 0.8839 %
||T1||/||T2|| : 10.0602
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 | | 0.968298 |
| 1 1 | 6 5 | 226 | | 0.203612 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.040472 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | -0.026648 |
| 1 1 1 1 | 5 2 5 5 | 225 222 | (-) 25422 | 0.023109 |
| 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | 0.023015 |
| 1 1 1 1 | 8 2 5 5 | 228 222 | (-) 26100 | -0.021571 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.199019
Printed all double excitations greater than 0.019783
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.7850 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7255 %
Double Excitation Contribution (+/-): 0.9240 % / 1.3505 %
||T1||/||T2|| : 6.5548
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 | | -0.390374 |
| 2 2 | 1 1 | 276 | | -0.520767 |
| 2 2 | 2 1 | 277 | | -0.319781 |
| 3 3 | 1 1 | 307 | | -0.520767 |
| 3 3 | 2 1 | 308 | | -0.319781 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | 0.038492 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9491
Printed all single excitations greater than 0.197712
Printed all double excitations greater than 0.030163
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= 0.469839
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.286386 7.792959
2 0.327653 8.915884
3 0.469832 12.784769
Converged root to diff. 0.000007 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -124.131923188052440
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7930 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8363 %
Double Excitation Contribution (+/-): 0.1949 % / 0.9688 %
||T1||/||T2|| : 9.2158
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 | | 0.945599 |
| 1 1 | 3 5 | 223 | | 0.234050 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.028407 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | -0.027397 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | (-) 25421 | 0.023523 |
| 1 1 1 1 | 8 1 5 5 | 228 221 | (-) 26099 | -0.027703 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.026038 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.026038 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.198833
Printed all double excitations greater than 0.021575
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9159 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0216 %
Double Excitation Contribution (+/-): 0.0945 % / 0.8839 %
||T1||/||T2|| : 10.0601
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 | | 0.968299 |
| 1 1 | 6 5 | 226 | | 0.203613 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.040473 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | -0.026648 |
| 1 1 1 1 | 5 2 5 5 | 225 222 | (-) 25422 | 0.023109 |
| 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | 0.023015 |
| 1 1 1 1 | 8 2 5 5 | 228 222 | (-) 26100 | -0.021571 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.199019
Printed all double excitations greater than 0.019783
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.7848 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7255 %
Double Excitation Contribution (+/-): 0.9240 % / 1.3505 %
||T1||/||T2|| : 6.5548
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 | | -0.390373 |
| 2 2 | 1 1 | 276 | | -0.520767 |
| 2 2 | 2 1 | 277 | | -0.319781 |
| 3 3 | 1 1 | 307 | | -0.520767 |
| 3 3 | 2 1 | 308 | | -0.319781 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | 0.038492 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9491
Printed all single excitations greater than 0.197712
Printed all double excitations greater than 0.030163
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= 0.327653
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.286870 7.806119
2 0.327917 8.923082
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= 0.327917
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.286869 7.806104
2 0.327917 8.923075
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 -124.273837864079681
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8061 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8504 %
Double Excitation Contribution (+/-): 0.1919 % / 0.9576 %
||T1||/||T2|| : 9.2730
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 | | 0.945580 |
| 1 1 | 3 5 | 223 | | 0.234430 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.028236 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | -0.027321 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | (-) 25421 | 0.023499 |
| 1 1 1 1 | 8 1 5 5 | 228 221 | (-) 26099 | -0.027691 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.025709 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.025709 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.198847
Printed all double excitations greater than 0.021444
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9231 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0293 %
Double Excitation Contribution (+/-): 0.0934 % / 0.8773 %
||T1||/||T2|| : 10.1006
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 | | 0.968332 |
| 1 1 | 6 5 | 226 | | 0.203751 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.040359 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | -0.026647 |
| 1 1 1 1 | 5 2 5 5 | 225 222 | (-) 25422 | 0.023045 |
| 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | 0.022984 |
| 1 1 1 1 | 8 2 5 5 | 228 222 | (-) 26100 | -0.021581 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.199027
Printed all double excitations greater than 0.019704
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.286869
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.286995 7.809519
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.286995
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.286994 7.809512
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 -124.314760539073077
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8095 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8533 %
Double Excitation Contribution (+/-): 0.1913 % / 0.9554 %
||T1||/||T2|| : 9.2848
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 | | 0.945583 |
| 1 1 | 3 5 | 223 | | 0.234482 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.028199 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | -0.027285 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | (-) 25421 | 0.023479 |
| 1 1 1 1 | 8 1 5 5 | 228 221 | (-) 26099 | -0.027686 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.025655 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.025655 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.198850
Printed all double excitations greater than 0.021417
*******************************************************************************
--------------------------
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= 0.566598
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2438394741 6.6352096140
2 0.3795910544 10.3291980247
3 0.5503207955 14.9749906050
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.357915357995211
@@ 2 2 -124.222163777620551
@@ 2 3 -124.051434036549381
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6352 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1305 %
Double Excitation Contribution : 5.8695 %
||T1||/||T2|| : 4.0046
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 | | 0.896903 |
| 2 1 | 2 5 | 126 | | 0.344979 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.087284 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | -0.082139 |
| 1 1 2 1 | 47 21 1 4 | 202 186 | 42012 | -0.050644 |
| 1 1 2 1 | 51 21 1 4 | 206 186 | 42016 | -0.054082 |
| 3 3 2 1 | 25 10 1 4 | 105 103 | 90751 | -0.050644 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.194042
Printed all double excitations greater than 0.048454
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.3292 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6595 %
Double Excitation Contribution : 7.3405 %
||T1||/||T2|| : 3.5529
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 | | -0.343632 |
| 2 1 | 2 5 | 126 | | 0.873142 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.117935 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.135689 |
| 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | -0.075960 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9584
Printed all single excitations greater than 0.192520
Printed all double excitations greater than 0.054187
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9750 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 50.6958 %
Double Excitation Contribution : 49.3042 %
||T1||/||T2|| : 1.0140
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 156 | | -0.163249 |
| 2 1 | 3 5 | 127 | | 0.671277 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 22 23 3 4 | 84 188 | 42346 | -0.313248 |
| 2 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.247019 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.368780 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.292223 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | -0.155842 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9392
Printed all single excitations greater than 0.142402
Printed all double excitations greater than 0.140434
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= 0.550321
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.243884 6.636418
2 0.379637 10.330443
3 0.550467 14.978967
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= 0.550467
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.243884 6.636408
2 0.379636 10.330433
3 0.550466 14.978933
Converged root to diff. 0.000001 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -124.051289155303493
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6364 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1348 %
Double Excitation Contribution : 5.8652 %
||T1||/||T2|| : 4.0062
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 | | 0.896898 |
| 2 1 | 2 5 | 126 | | 0.345052 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.087215 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | -0.082113 |
| 1 1 2 1 | 47 21 1 4 | 202 186 | 42012 | -0.050631 |
| 1 1 2 1 | 51 21 1 4 | 206 186 | 42016 | -0.054078 |
| 3 3 2 1 | 25 10 1 4 | 105 103 | 90751 | -0.050631 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.194046
Printed all double excitations greater than 0.048436
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.3304 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6667 %
Double Excitation Contribution : 7.3333 %
||T1||/||T2|| : 3.5548
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 | | -0.343710 |
| 2 1 | 2 5 | 126 | | 0.873150 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.117834 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.135627 |
| 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | -0.075952 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9584
Printed all single excitations greater than 0.192527
Printed all double excitations greater than 0.054160
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9789 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 50.9148 %
Double Excitation Contribution : 49.0852 %
||T1||/||T2|| : 1.0185
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 156 | | -0.162902 |
| 2 1 | 3 5 | 127 | | 0.672936 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 22 23 3 4 | 84 188 | 42346 | -0.311914 |
| 2 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.247104 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.367253 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.292200 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | -0.155626 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9393
Printed all single excitations greater than 0.142709
Printed all double excitations greater than 0.140122
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= 0.379636
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244319 6.648259
2 0.380081 10.342532
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= 0.380081
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244318 6.648233
2 0.380080 10.342507
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 -124.221674672325420
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6482 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1841 %
Double Excitation Contribution : 5.8159 %
||T1||/||T2|| : 4.0242
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 | | 0.896888 |
| 2 1 | 2 5 | 126 | | 0.345750 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.086630 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | -0.081875 |
| 1 1 2 1 | 47 21 1 4 | 202 186 | 42012 | -0.050490 |
| 1 1 2 1 | 51 21 1 4 | 206 186 | 42016 | -0.054026 |
| 3 3 2 1 | 25 10 1 4 | 105 103 | 90751 | -0.050490 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.194097
Printed all double excitations greater than 0.048232
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.3425 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7453 %
Double Excitation Contribution : 7.2547 %
||T1||/||T2|| : 3.5755
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 | | -0.344484 |
| 2 1 | 2 5 | 126 | | 0.873239 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.116892 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.134947 |
| 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | -0.075791 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9586
Printed all single excitations greater than 0.192609
Printed all double excitations greater than 0.053869
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.244318
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244625 6.656578
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.244625
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244624 6.656562
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -124.357130656964543
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6566 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2179 %
Double Excitation Contribution : 5.7821 %
||T1||/||T2|| : 4.0367
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 | | 0.896909 |
| 2 1 | 2 5 | 126 | | 0.346162 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.086239 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | -0.081710 |
| 1 1 2 1 | 47 21 1 4 | 202 186 | 42012 | -0.050395 |
| 1 1 2 1 | 51 21 1 4 | 206 186 | 42016 | -0.053988 |
| 3 3 2 1 | 25 10 1 4 | 105 103 | 90751 | -0.050395 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.194132
Printed all double excitations greater than 0.048092
*******************************************************************************
--------------------------
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= 0.567612
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1447683999 3.9393485505
2 0.3653007148 9.9403381028
3 0.5573966294 15.1675338412
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.456986432170694
@@ 2 2 -124.236454117242303
@@ 2 3 -124.044358202603291
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9393 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3882 %
Double Excitation Contribution (+/-): 0.0844 % / 0.5273 %
||T1||/||T2|| : 12.7461
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 | | 0.820554 |
| 2 1 | 2 5 | 126 | | 0.549256 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.026380 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | 0.016968 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | -0.017276 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.199387
Printed all double excitations greater than 0.015643
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9403 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6237 %
Double Excitation Contribution (+/-): 0.1502 % / 1.2261 %
||T1||/||T2|| : 8.4652
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 | | -0.554211 |
| 2 1 | 2 5 | 126 | | 0.800843 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | 0.030300 |
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.049265 |
| 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.027139 |
| 2 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | 0.030772 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.198619
Printed all double excitations greater than 0.023463
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1675 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 63.0242 %
Double Excitation Contribution (+/-): 0.7842 % / 36.1917 %
||T1||/||T2|| : 1.3056
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 156 | | -0.449281 |
| 2 1 | 3 5 | 127 | | 0.616549 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.341051 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | -0.399752 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | -0.128664 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9352
Printed all single excitations greater than 0.158776
Printed all double excitations greater than 0.121616
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= 0.557397
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.144780 3.939668
2 0.365318 9.940808
3 0.557519 15.170870
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= 0.557519
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.144780 3.939664
2 0.365318 9.940802
3 0.557519 15.170853
Converged root to diff. 0.000001 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -124.044236239813898
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9397 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3883 %
Double Excitation Contribution (+/-): 0.0844 % / 0.5273 %
||T1||/||T2|| : 12.7466
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 | | 0.820542 |
| 2 1 | 2 5 | 126 | | 0.549274 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.026378 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | 0.016964 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | -0.017276 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.199387
Printed all double excitations greater than 0.015642
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9408 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6237 %
Double Excitation Contribution (+/-): 0.1502 % / 1.2261 %
||T1||/||T2|| : 8.4653
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 | | -0.554228 |
| 2 1 | 2 5 | 126 | | 0.800832 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | 0.030298 |
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.049259 |
| 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.027142 |
| 2 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | 0.030774 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.198619
Printed all double excitations greater than 0.023463
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1709 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 63.4711 %
Double Excitation Contribution (+/-): 0.7740 % / 35.7549 %
||T1||/||T2|| : 1.3182
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 156 | | -0.446544 |
| 2 1 | 3 5 | 127 | | 0.621961 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.338893 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | -0.397062 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | -0.127915 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9355
Printed all single excitations greater than 0.159338
Printed all double excitations greater than 0.120878
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= 0.365318
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.145065 3.947425
2 0.365842 9.955076
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= 0.365842
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.145065 3.947411
2 0.365842 9.955056
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 -124.235913239319189
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9474 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3949 %
Double Excitation Contribution (+/-): 0.0835 % / 0.5216 %
||T1||/||T2|| : 12.8168
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 | | 0.820277 |
| 2 1 | 2 5 | 126 | | 0.549698 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.026206 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | 0.016912 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | -0.017194 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.199394
Printed all double excitations greater than 0.015557
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9551 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6433 %
Double Excitation Contribution (+/-): 0.1467 % / 1.2099 %
||T1||/||T2|| : 8.5270
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 | | -0.554827 |
| 2 1 | 2 5 | 126 | | 0.800518 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | 0.029727 |
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.049005 |
| 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.027087 |
| 2 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | 0.030708 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.198639
Printed all double excitations greater than 0.023295
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.145065
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.145343 3.954995
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.145343
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.145343 3.954989
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 -124.456411663963067
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9550 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4011 %
Double Excitation Contribution (+/-): 0.0826 % / 0.5163 %
||T1||/||T2|| : 12.8834
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 | | 0.820042 |
| 2 1 | 2 5 | 126 | | 0.550079 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.026043 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | 0.016863 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | -0.017124 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.199400
Printed all double excitations greater than 0.015477
*******************************************************************************
--------------------------
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= 0.566598
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2438394741 6.6352096140
2 0.3795910544 10.3291980247
3 0.5503207955 14.9749906050
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.357915357995196
@@ 3 2 -124.222163777620594
@@ 3 3 -124.051434036549338
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6352 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1305 %
Double Excitation Contribution : 5.8695 %
||T1||/||T2|| : 4.0046
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 | | 0.896903 |
| 3 1 | 2 5 | 126 | | 0.344979 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.087284 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | -0.082139 |
| 1 1 3 1 | 31 21 1 4 | 202 186 | 42012 | 0.050644 |
| 1 1 3 1 | 35 21 1 4 | 206 186 | 42016 | -0.054082 |
| 3 2 2 1 | 25 10 1 4 | 105 103 | 90751 | -0.050644 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.194042
Printed all double excitations greater than 0.048454
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.3292 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6595 %
Double Excitation Contribution : 7.3405 %
||T1||/||T2|| : 3.5529
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 | | -0.343632 |
| 3 1 | 2 5 | 126 | | 0.873142 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.117935 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.135689 |
| 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | -0.075960 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9584
Printed all single excitations greater than 0.192520
Printed all double excitations greater than 0.054187
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9750 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 50.6958 %
Double Excitation Contribution : 49.3042 %
||T1||/||T2|| : 1.0140
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 172 | | -0.163249 |
| 3 1 | 3 5 | 127 | | 0.671277 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 22 23 3 4 | 84 188 | 42346 | -0.313248 |
| 3 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.247019 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.368780 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.292223 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | -0.155842 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9392
Printed all single excitations greater than 0.142402
Printed all double excitations greater than 0.140434
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= 0.550321
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.243884 6.636418
2 0.379637 10.330443
3 0.550467 14.978967
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= 0.550467
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.243884 6.636408
2 0.379636 10.330433
3 0.550466 14.978933
Converged root to diff. 0.000001 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -124.051289155303451
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6364 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1348 %
Double Excitation Contribution : 5.8652 %
||T1||/||T2|| : 4.0062
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 | | 0.896898 |
| 3 1 | 2 5 | 126 | | 0.345052 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.087215 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | -0.082113 |
| 1 1 3 1 | 31 21 1 4 | 202 186 | 42012 | 0.050631 |
| 1 1 3 1 | 35 21 1 4 | 206 186 | 42016 | -0.054078 |
| 3 2 2 1 | 25 10 1 4 | 105 103 | 90751 | -0.050631 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.194046
Printed all double excitations greater than 0.048436
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.3304 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6667 %
Double Excitation Contribution : 7.3333 %
||T1||/||T2|| : 3.5548
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 | | -0.343710 |
| 3 1 | 2 5 | 126 | | 0.873150 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.117834 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.135627 |
| 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | -0.075952 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9584
Printed all single excitations greater than 0.192527
Printed all double excitations greater than 0.054160
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9789 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 50.9148 %
Double Excitation Contribution : 49.0852 %
||T1||/||T2|| : 1.0185
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 172 | | -0.162902 |
| 3 1 | 3 5 | 127 | | 0.672936 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 22 23 3 4 | 84 188 | 42346 | -0.311914 |
| 3 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.247104 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.367253 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.292200 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | -0.155626 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9393
Printed all single excitations greater than 0.142709
Printed all double excitations greater than 0.140122
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= 0.379636
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244319 6.648259
2 0.380081 10.342532
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= 0.380081
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244318 6.648233
2 0.380080 10.342507
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 -124.221674672325463
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6482 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1841 %
Double Excitation Contribution : 5.8159 %
||T1||/||T2|| : 4.0242
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 | | 0.896888 |
| 3 1 | 2 5 | 126 | | 0.345750 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.086630 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | -0.081875 |
| 1 1 3 1 | 31 21 1 4 | 202 186 | 42012 | 0.050490 |
| 1 1 3 1 | 35 21 1 4 | 206 186 | 42016 | -0.054026 |
| 3 2 2 1 | 25 10 1 4 | 105 103 | 90751 | -0.050490 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.194097
Printed all double excitations greater than 0.048232
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.3425 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7453 %
Double Excitation Contribution : 7.2547 %
||T1||/||T2|| : 3.5755
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 | | -0.344484 |
| 3 1 | 2 5 | 126 | | 0.873239 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.116892 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.134947 |
| 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | -0.075791 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9586
Printed all single excitations greater than 0.192609
Printed all double excitations greater than 0.053869
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.244318
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244625 6.656578
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.244625
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244624 6.656562
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -124.357130656964543
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6566 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2179 %
Double Excitation Contribution : 5.7821 %
||T1||/||T2|| : 4.0367
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 | | 0.896909 |
| 3 1 | 2 5 | 126 | | 0.346162 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.086239 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | -0.081710 |
| 1 1 3 1 | 31 21 1 4 | 202 186 | 42012 | 0.050395 |
| 1 1 3 1 | 35 21 1 4 | 206 186 | 42016 | -0.053988 |
| 3 2 2 1 | 25 10 1 4 | 105 103 | 90751 | -0.050395 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.194132
Printed all double excitations greater than 0.048092
*******************************************************************************
--------------------------
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= 0.567612
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1447683999 3.9393485505
2 0.3653007148 9.9403381027
3 0.5573966294 15.1675338412
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.456986432170680
@@ 3 2 -124.236454117242360
@@ 3 3 -124.044358202603263
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9393 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3882 %
Double Excitation Contribution (+/-): 0.0844 % / 0.5273 %
||T1||/||T2|| : 12.7461
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 | | 0.820554 |
| 3 1 | 2 5 | 126 | | 0.549256 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.026380 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | 0.016968 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | -0.017276 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.199387
Printed all double excitations greater than 0.015643
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9403 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6237 %
Double Excitation Contribution (+/-): 0.1502 % / 1.2261 %
||T1||/||T2|| : 8.4652
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 | | -0.554211 |
| 3 1 | 2 5 | 126 | | 0.800843 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | 0.030300 |
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.049265 |
| 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.027139 |
| 3 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | 0.030772 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.198619
Printed all double excitations greater than 0.023463
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1675 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 63.0242 %
Double Excitation Contribution (+/-): 0.7842 % / 36.1917 %
||T1||/||T2|| : 1.3056
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 172 | | -0.449281 |
| 3 1 | 3 5 | 127 | | 0.616549 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.341051 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | -0.399752 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | -0.128664 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9352
Printed all single excitations greater than 0.158776
Printed all double excitations greater than 0.121616
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= 0.557397
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.144780 3.939668
2 0.365318 9.940808
3 0.557519 15.170870
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= 0.557519
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.144780 3.939664
2 0.365318 9.940802
3 0.557519 15.170853
Converged root to diff. 0.000001 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -124.044236239813884
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9397 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3883 %
Double Excitation Contribution (+/-): 0.0844 % / 0.5273 %
||T1||/||T2|| : 12.7466
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 | | 0.820542 |
| 3 1 | 2 5 | 126 | | 0.549274 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.026378 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | 0.016964 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | -0.017276 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.199387
Printed all double excitations greater than 0.015642
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9408 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6237 %
Double Excitation Contribution (+/-): 0.1502 % / 1.2261 %
||T1||/||T2|| : 8.4653
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 | | -0.554228 |
| 3 1 | 2 5 | 126 | | 0.800832 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | 0.030298 |
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.049259 |
| 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.027142 |
| 3 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | 0.030774 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.198619
Printed all double excitations greater than 0.023463
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1709 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 63.4711 %
Double Excitation Contribution (+/-): 0.7740 % / 35.7549 %
||T1||/||T2|| : 1.3182
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 172 | | -0.446544 |
| 3 1 | 3 5 | 127 | | 0.621961 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.338893 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | -0.397062 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | -0.127915 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9355
Printed all single excitations greater than 0.159338
Printed all double excitations greater than 0.120878
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= 0.365318
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.145065 3.947425
2 0.365842 9.955076
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= 0.365842
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.145065 3.947411
2 0.365842 9.955056
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 -124.235913239319245
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9474 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3949 %
Double Excitation Contribution (+/-): 0.0835 % / 0.5216 %
||T1||/||T2|| : 12.8168
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 | | 0.820277 |
| 3 1 | 2 5 | 126 | | 0.549698 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.026206 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | 0.016912 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | -0.017194 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.199394
Printed all double excitations greater than 0.015557
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9551 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6433 %
Double Excitation Contribution (+/-): 0.1467 % / 1.2099 %
||T1||/||T2|| : 8.5270
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 | | -0.554827 |
| 3 1 | 2 5 | 126 | | 0.800518 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | 0.029727 |
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.049005 |
| 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.027087 |
| 3 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | 0.030708 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.198639
Printed all double excitations greater than 0.023295
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.145065
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.145343 3.954995
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.145343
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.145343 3.954989
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 -124.456411663963053
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9550 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4011 %
Double Excitation Contribution (+/-): 0.0826 % / 0.5163 %
||T1||/||T2|| : 12.8834
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 | | 0.820042 |
| 3 1 | 2 5 | 126 | | 0.550079 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.026043 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | 0.016863 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | -0.017124 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.199400
Printed all double excitations greater than 0.015477
*******************************************************************************
--------------------------
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= 0.509285
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4133867681 11.2488261748
2 0.5016225545 13.6498440582
3 0.5045316067 13.7290033970
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.188368063921004
@@ 4 2 -124.100132277571319
@@ 4 3 -124.097223225309932
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2488 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 24.7833 %
Double Excitation Contribution : 75.2167 %
||T1||/||T2|| : 0.5740
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 | | -0.127571 |
| 3 2 | 1 1 | 81 | | -0.127571 |
| 4 1 | 1 5 | 65 | | 0.435353 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.583804 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.400425 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.400425 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | -0.225216 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.099566
Printed all double excitations greater than 0.173455
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6498 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0808 %
Double Excitation Contribution : 8.9192 %
||T1||/||T2|| : 3.1956
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 | | 0.571994 |
| 2 3 | 2 1 | 113 | | 0.334483 |
| 3 2 | 1 1 | 81 | | -0.571994 |
| 3 2 | 2 1 | 82 | | -0.334483 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.026798 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.026798 |
| 4 2 2 1 | 4 1 1 5 | 159 125 | 28183 | -0.030648 |
| 4 2 2 1 | 9 1 1 5 | 164 125 | 28188 | -0.014148 |
| 4 2 2 1 | 4 2 1 5 | 159 126 | 28409 | -0.023759 |
| 4 2 2 1 | 9 2 1 5 | 164 126 | 28414 | -0.013367 |
| 1 2 3 1 | 40 1 1 5 | 211 125 | 28235 | -0.030648 |
| 1 2 3 1 | 41 1 1 5 | 212 125 | 28236 | -0.014148 |
| 1 2 3 1 | 40 2 1 5 | 211 126 | 28461 | -0.023759 |
| 1 2 3 1 | 41 2 1 5 | 212 126 | 28462 | -0.013367 |
| 3 1 1 2 | 1 1 5 1 | 125 156 | 35155 | 0.030648 |
| 3 1 1 2 | 2 1 5 1 | 126 156 | 35156 | 0.023759 |
| 3 1 1 2 | 1 2 5 1 | 125 157 | 35381 | 0.014148 |
| 3 1 1 2 | 2 2 5 1 | 126 157 | 35382 | 0.013367 |
| 3 1 1 2 | 1 20 5 1 | 125 175 | 39449 | -0.030648 |
| 3 1 1 2 | 2 20 5 1 | 126 175 | 39450 | -0.023759 |
| 3 1 1 2 | 1 25 5 1 | 125 180 | 40579 | -0.014148 |
| 3 1 1 2 | 2 25 5 1 | 126 180 | 40580 | -0.013367 |
| 4 1 1 1 | 7 45 1 3 | 7 155 | 72951 | -0.021421 |
| 4 1 1 1 | 8 45 1 3 | 8 155 | 72952 | -0.016149 |
| 4 1 1 1 | 4 27 1 4 | 4 192 | 78202 | 0.012441 |
| 4 1 1 1 | 6 27 1 4 | 6 192 | 78204 | -0.017500 |
| 4 1 1 1 | 11 27 1 4 | 11 192 | 78209 | -0.026300 |
| 4 1 1 1 | 3 27 2 4 | 19 192 | 78217 | -0.012438 |
| 4 1 1 1 | 11 27 4 4 | 59 192 | 78257 | -0.035747 |
| 4 1 1 1 | 12 27 4 4 | 60 192 | 78258 | -0.014830 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | -0.023315 |
| 4 1 1 1 | 14 27 4 4 | 62 192 | 78260 | -0.021421 |
| 4 1 1 1 | 15 27 4 4 | 63 192 | 78261 | 0.028267 |
| 4 1 1 1 | 16 27 4 4 | 64 192 | 78262 | -0.018766 |
| 4 1 1 1 | 2 27 5 4 | 66 192 | 78264 | -0.019925 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.055704 |
| 4 1 1 1 | 4 28 1 4 | 4 193 | 78344 | 0.037850 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | 78345 | 0.031488 |
| 4 1 1 1 | 7 28 1 4 | 7 193 | 78347 | -0.023922 |
| 4 1 1 1 | 8 28 1 4 | 8 193 | 78348 | 0.017125 |
| 4 1 1 1 | 16 29 4 4 | 64 194 | 78546 | -0.016584 |
| 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | 0.033120 |
| 4 1 1 1 | 10 30 2 4 | 26 195 | 78650 | 0.026931 |
| 4 1 1 1 | 11 30 2 4 | 27 195 | 78651 | 0.019974 |
| 4 1 1 1 | 13 30 2 4 | 29 195 | 78653 | -0.016397 |
| 4 1 1 1 | 14 30 2 4 | 30 195 | 78654 | 0.012432 |
| 4 1 1 1 | 8 30 4 4 | 56 195 | 78680 | 0.033621 |
| 4 1 1 1 | 9 30 4 4 | 57 195 | 78681 | 0.026931 |
| 4 1 1 1 | 10 30 4 4 | 58 195 | 78682 | 0.017299 |
| 4 1 1 1 | 12 30 4 4 | 60 195 | 78684 | -0.012509 |
| 4 1 1 1 | 12 34 5 4 | 76 199 | 79268 | -0.013987 |
| 4 1 1 1 | 2 45 3 5 | 34 265 | 88598 | 0.013959 |
| 4 1 1 1 | 1 46 1 5 | 1 266 | 88707 | -0.021421 |
| 4 1 1 1 | 2 46 1 5 | 2 266 | 88708 | -0.028267 |
| 4 1 1 1 | 3 46 1 5 | 3 266 | 88709 | 0.018766 |
| 4 1 1 1 | 5 46 1 5 | 5 266 | 88711 | 0.019925 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.055704 |
| 4 1 1 1 | 6 46 4 5 | 54 266 | 88760 | -0.037850 |
| 4 1 1 1 | 7 46 4 5 | 55 266 | 88761 | -0.031488 |
| 4 1 1 1 | 9 46 4 5 | 57 266 | 88763 | 0.023922 |
| 4 1 1 1 | 10 46 4 5 | 58 266 | 88764 | -0.017125 |
| 4 1 1 1 | 3 48 1 5 | 3 268 | 88993 | 0.016584 |
| 4 1 1 1 | 3 48 4 5 | 51 268 | 89041 | 0.042873 |
| 4 1 1 1 | 5 48 4 5 | 53 268 | 89043 | 0.019236 |
| 4 1 1 1 | 6 48 4 5 | 54 268 | 89044 | -0.016149 |
| 4 1 1 1 | 7 48 4 5 | 55 268 | 89045 | -0.025867 |
| 4 1 1 1 | 10 48 4 5 | 58 268 | 89048 | 0.013191 |
| 4 1 1 1 | 15 53 1 5 | 15 273 | 89715 | 0.013987 |
| 4 1 1 1 | 4 55 5 5 | 68 275 | 90052 | -0.012857 |
| 3 1 2 1 | 15 26 1 4 | 95 191 | 78151 | -0.013959 |
| 3 1 2 1 | 5 45 1 5 | 85 265 | 88649 | -0.012441 |
| 3 1 2 1 | 7 45 1 5 | 87 265 | 88651 | 0.017500 |
| 3 1 2 1 | 12 45 1 5 | 92 265 | 88656 | 0.026300 |
| 3 1 2 1 | 20 45 1 5 | 100 265 | 88664 | 0.012438 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.055704 |
| 3 1 2 1 | 5 46 1 5 | 85 266 | 88791 | -0.038352 |
| 3 1 2 1 | 6 46 1 5 | 86 266 | 88792 | -0.036035 |
| 3 1 2 1 | 8 46 1 5 | 88 266 | 88794 | 0.029900 |
| 3 1 2 1 | 9 46 1 5 | 89 266 | 88795 | -0.019649 |
| 3 1 2 1 | 26 48 1 5 | 106 268 | 89096 | -0.033621 |
| 3 1 2 1 | 27 48 1 5 | 107 268 | 89097 | -0.026931 |
| 3 1 2 1 | 28 48 1 5 | 108 268 | 89098 | -0.017299 |
| 3 1 2 1 | 30 48 1 5 | 110 268 | 89100 | 0.012509 |
| 2 1 3 1 | 7 44 1 3 | 118 154 | 72920 | 0.021421 |
| 2 1 3 1 | 8 44 1 3 | 119 154 | 72921 | 0.016149 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.055704 |
| 2 1 3 1 | 4 27 1 4 | 115 192 | 78313 | 0.038352 |
| 2 1 3 1 | 5 27 1 4 | 116 192 | 78314 | 0.036035 |
| 2 1 3 1 | 7 27 1 4 | 118 192 | 78316 | -0.029900 |
| 2 1 3 1 | 8 27 1 4 | 119 192 | 78317 | 0.019649 |
| 2 1 3 1 | 1 29 1 4 | 112 194 | 78594 | -0.042873 |
| 2 1 3 1 | 3 29 1 4 | 114 194 | 78596 | -0.019236 |
| 2 1 3 1 | 4 29 1 4 | 115 194 | 78597 | -0.016149 |
| 2 1 3 1 | 5 29 1 4 | 116 194 | 78598 | 0.025867 |
| 2 1 3 1 | 8 29 1 4 | 119 194 | 78601 | -0.013191 |
| 2 1 3 1 | 18 36 1 4 | 129 201 | 79605 | 0.012857 |
| 2 1 3 1 | 29 45 1 5 | 140 265 | 88704 | 0.035747 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | 88705 | 0.014830 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | 0.023315 |
| 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | -0.033120 |
| 2 1 3 1 | 27 48 1 5 | 138 268 | 89128 | -0.026931 |
| 2 1 3 1 | 28 48 1 5 | 139 268 | 89129 | -0.019974 |
| 2 1 3 1 | 30 48 1 5 | 141 268 | 89131 | 0.016397 |
| 2 1 3 1 | 31 48 1 5 | 142 268 | 89132 | -0.012432 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.190873
Printed all double excitations greater than 0.011946
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.7290 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4219 %
Double Excitation Contribution : 8.5781 %
||T1||/||T2|| : 3.2646
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 | | 0.526117 |
| 2 3 | 2 1 | 113 | | 0.302528 |
| 3 2 | 1 1 | 81 | | 0.526117 |
| 3 2 | 2 1 | 82 | | 0.302528 |
| 4 1 | 1 5 | 65 | | 0.390192 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 4 | 125 94 | 21143 | -0.013457 |
| 3 2 1 1 | 2 1 5 4 | 126 94 | 21144 | -0.012220 |
| 3 2 1 1 | 1 1 4 5 | 94 125 | 28118 | -0.013457 |
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.038980 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.021596 |
| 3 2 1 1 | 1 2 4 5 | 94 126 | 28344 | -0.012220 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.021596 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | -0.015148 |
| 4 2 2 1 | 3 1 1 5 | 158 125 | 28182 | -0.012564 |
| 4 2 2 1 | 4 1 1 5 | 159 125 | 28183 | 0.024594 |
| 4 2 2 1 | 4 2 1 5 | 159 126 | 28409 | 0.020586 |
| 1 2 3 1 | 40 1 1 5 | 211 125 | 28235 | -0.022943 |
| 1 2 3 1 | 41 1 1 5 | 212 125 | 28236 | -0.013215 |
| 1 2 3 1 | 40 2 1 5 | 211 126 | 28461 | -0.013811 |
| 1 2 3 1 | 41 2 1 5 | 212 126 | 28462 | -0.011774 |
| 3 1 1 2 | 1 1 5 1 | 125 156 | 35155 | -0.022943 |
| 3 1 1 2 | 2 1 5 1 | 126 156 | 35156 | -0.013811 |
| 3 1 1 2 | 1 2 5 1 | 125 157 | 35381 | -0.013215 |
| 3 1 1 2 | 2 2 5 1 | 126 157 | 35382 | -0.011774 |
| 3 1 1 2 | 1 19 5 1 | 125 174 | 39223 | -0.012564 |
| 3 1 1 2 | 1 20 5 1 | 125 175 | 39449 | -0.024594 |
| 3 1 1 2 | 2 20 5 1 | 126 175 | 39450 | -0.020586 |
| 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | -0.044405 |
| 4 1 1 1 | 16 44 4 3 | 64 154 | 72866 | 0.021399 |
| 4 1 1 1 | 1 44 5 3 | 65 154 | 72867 | -0.036348 |
| 4 1 1 1 | 3 44 5 3 | 67 154 | 72869 | 0.026629 |
| 4 1 1 1 | 5 44 5 3 | 69 154 | 72871 | -0.020480 |
| 4 1 1 1 | 6 44 5 3 | 70 154 | 72872 | -0.025222 |
| 4 1 1 1 | 6 27 1 4 | 6 192 | 78204 | 0.016254 |
| 4 1 1 1 | 11 27 1 4 | 11 192 | 78209 | 0.024205 |
| 4 1 1 1 | 11 27 4 4 | 59 192 | 78257 | 0.030202 |
| 4 1 1 1 | 12 27 4 4 | 60 192 | 78258 | 0.012869 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | 0.018225 |
| 4 1 1 1 | 14 27 4 4 | 62 192 | 78260 | 0.018210 |
| 4 1 1 1 | 15 27 4 4 | 63 192 | 78261 | -0.024616 |
| 4 1 1 1 | 16 27 4 4 | 64 192 | 78262 | 0.016859 |
| 4 1 1 1 | 2 27 5 4 | 66 192 | 78264 | 0.017098 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.052750 |
| 4 1 1 1 | 4 28 1 4 | 4 193 | 78344 | -0.036260 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | 78345 | -0.029511 |
| 4 1 1 1 | 7 28 1 4 | 7 193 | 78347 | 0.021787 |
| 4 1 1 1 | 8 28 1 4 | 8 193 | 78348 | -0.015890 |
| 4 1 1 1 | 16 29 4 4 | 64 194 | 78546 | 0.014972 |
| 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | -0.034162 |
| 4 1 1 1 | 10 30 2 4 | 26 195 | 78650 | -0.026302 |
| 4 1 1 1 | 11 30 2 4 | 27 195 | 78651 | -0.019041 |
| 4 1 1 1 | 13 30 2 4 | 29 195 | 78653 | 0.015110 |
| 4 1 1 1 | 8 30 4 4 | 56 195 | 78680 | -0.032250 |
| 4 1 1 1 | 9 30 4 4 | 57 195 | 78681 | -0.026560 |
| 4 1 1 1 | 10 30 4 4 | 58 195 | 78682 | -0.016184 |
| 4 1 1 1 | 12 34 5 4 | 76 199 | 79268 | 0.013150 |
| 4 1 1 1 | 2 45 3 5 | 34 265 | 88598 | 0.012992 |
| 4 1 1 1 | 1 46 1 5 | 1 266 | 88707 | -0.018210 |
| 4 1 1 1 | 2 46 1 5 | 2 266 | 88708 | -0.024616 |
| 4 1 1 1 | 3 46 1 5 | 3 266 | 88709 | 0.016859 |
| 4 1 1 1 | 5 46 1 5 | 5 266 | 88711 | 0.017098 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.052750 |
| 4 1 1 1 | 6 46 4 5 | 54 266 | 88760 | -0.036260 |
| 4 1 1 1 | 7 46 4 5 | 55 266 | 88761 | -0.029511 |
| 4 1 1 1 | 9 46 4 5 | 57 266 | 88763 | 0.021787 |
| 4 1 1 1 | 10 46 4 5 | 58 266 | 88764 | -0.015890 |
| 4 1 1 1 | 3 48 1 5 | 3 268 | 88993 | 0.014972 |
| 4 1 1 1 | 3 48 4 5 | 51 268 | 89041 | 0.038148 |
| 4 1 1 1 | 5 48 4 5 | 53 268 | 89043 | 0.015573 |
| 4 1 1 1 | 6 48 4 5 | 54 268 | 89044 | -0.014141 |
| 4 1 1 1 | 7 48 4 5 | 55 268 | 89045 | -0.022972 |
| 4 1 1 1 | 15 53 1 5 | 15 273 | 89715 | 0.013150 |
| 3 1 2 1 | 15 26 1 4 | 95 191 | 78151 | 0.012992 |
| 3 1 2 1 | 7 45 1 5 | 87 265 | 88651 | 0.016254 |
| 3 1 2 1 | 12 45 1 5 | 92 265 | 88656 | 0.024205 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.057580 |
| 3 1 2 1 | 5 46 1 5 | 85 266 | 88791 | -0.038715 |
| 3 1 2 1 | 6 46 1 5 | 86 266 | 88792 | -0.034728 |
| 3 1 2 1 | 8 46 1 5 | 88 266 | 88794 | 0.028199 |
| 3 1 2 1 | 9 46 1 5 | 89 266 | 88795 | -0.018825 |
| 3 1 2 1 | 26 48 1 5 | 106 268 | 89096 | -0.032250 |
| 3 1 2 1 | 27 48 1 5 | 107 268 | 89097 | -0.026560 |
| 3 1 2 1 | 28 48 1 5 | 108 268 | 89098 | -0.016184 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.057580 |
| 2 1 3 1 | 4 27 1 4 | 115 192 | 78313 | -0.038715 |
| 2 1 3 1 | 5 27 1 4 | 116 192 | 78314 | -0.034728 |
| 2 1 3 1 | 7 27 1 4 | 118 192 | 78316 | 0.028199 |
| 2 1 3 1 | 8 27 1 4 | 119 192 | 78317 | -0.018825 |
| 2 1 3 1 | 1 29 1 4 | 112 194 | 78594 | 0.038148 |
| 2 1 3 1 | 3 29 1 4 | 114 194 | 78596 | 0.015573 |
| 2 1 3 1 | 4 29 1 4 | 115 194 | 78597 | 0.014141 |
| 2 1 3 1 | 5 29 1 4 | 116 194 | 78598 | -0.022972 |
| 2 1 3 1 | 29 45 1 5 | 140 265 | 88704 | 0.030202 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | 88705 | 0.012869 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | 0.018225 |
| 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | -0.034162 |
| 2 1 3 1 | 27 48 1 5 | 138 268 | 89128 | -0.026302 |
| 2 1 3 1 | 28 48 1 5 | 139 268 | 89129 | -0.019041 |
| 2 1 3 1 | 30 48 1 5 | 141 268 | 89131 | 0.015110 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.191230
Printed all double excitations greater than 0.011715
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= 0.504532
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.413433 11.250071
2 0.501637 13.650235
3 0.504543 13.729300
Converged root to diff. -0.000011 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -124.097212309026901
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2501 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 24.7835 %
Double Excitation Contribution : 75.2165 %
||T1||/||T2|| : 0.5740
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 | | -0.127561 |
| 3 2 | 1 1 | 81 | | -0.127561 |
| 4 1 | 1 5 | 65 | | 0.435363 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.583803 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.400426 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.400426 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | -0.225218 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.099566
Printed all double excitations greater than 0.173455
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6502 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0863 %
Double Excitation Contribution : 8.9137 %
||T1||/||T2|| : 3.1967
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 | | 0.572018 |
| 2 3 | 2 1 | 113 | | 0.334484 |
| 3 2 | 1 1 | 81 | | -0.572018 |
| 3 2 | 2 1 | 82 | | -0.334484 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.026787 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.026787 |
| 4 2 2 1 | 4 1 1 5 | 159 125 | 28183 | -0.030638 |
| 4 2 2 1 | 9 1 1 5 | 164 125 | 28188 | -0.014146 |
| 4 2 2 1 | 4 2 1 5 | 159 126 | 28409 | -0.023751 |
| 4 2 2 1 | 9 2 1 5 | 164 126 | 28414 | -0.013365 |
| 1 2 3 1 | 40 1 1 5 | 211 125 | 28235 | -0.030638 |
| 1 2 3 1 | 41 1 1 5 | 212 125 | 28236 | -0.014146 |
| 1 2 3 1 | 40 2 1 5 | 211 126 | 28461 | -0.023751 |
| 1 2 3 1 | 41 2 1 5 | 212 126 | 28462 | -0.013365 |
| 3 1 1 2 | 1 1 5 1 | 125 156 | 35155 | 0.030638 |
| 3 1 1 2 | 2 1 5 1 | 126 156 | 35156 | 0.023751 |
| 3 1 1 2 | 1 2 5 1 | 125 157 | 35381 | 0.014146 |
| 3 1 1 2 | 2 2 5 1 | 126 157 | 35382 | 0.013365 |
| 3 1 1 2 | 1 20 5 1 | 125 175 | 39449 | -0.030638 |
| 3 1 1 2 | 2 20 5 1 | 126 175 | 39450 | -0.023751 |
| 3 1 1 2 | 1 25 5 1 | 125 180 | 40579 | -0.014146 |
| 3 1 1 2 | 2 25 5 1 | 126 180 | 40580 | -0.013365 |
| 4 1 1 1 | 7 45 1 3 | 7 155 | 72951 | -0.021416 |
| 4 1 1 1 | 8 45 1 3 | 8 155 | 72952 | -0.016146 |
| 4 1 1 1 | 4 27 1 4 | 4 192 | 78202 | 0.012436 |
| 4 1 1 1 | 6 27 1 4 | 6 192 | 78204 | -0.017492 |
| 4 1 1 1 | 11 27 1 4 | 11 192 | 78209 | -0.026292 |
| 4 1 1 1 | 3 27 2 4 | 19 192 | 78217 | -0.012436 |
| 4 1 1 1 | 11 27 4 4 | 59 192 | 78257 | -0.035739 |
| 4 1 1 1 | 12 27 4 4 | 60 192 | 78258 | -0.014826 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | -0.023310 |
| 4 1 1 1 | 14 27 4 4 | 62 192 | 78260 | -0.021416 |
| 4 1 1 1 | 15 27 4 4 | 63 192 | 78261 | 0.028261 |
| 4 1 1 1 | 16 27 4 4 | 64 192 | 78262 | -0.018762 |
| 4 1 1 1 | 2 27 5 4 | 66 192 | 78264 | -0.019921 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.055674 |
| 4 1 1 1 | 4 28 1 4 | 4 193 | 78344 | 0.037830 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | 78345 | 0.031478 |
| 4 1 1 1 | 7 28 1 4 | 7 193 | 78347 | -0.023915 |
| 4 1 1 1 | 8 28 1 4 | 8 193 | 78348 | 0.017124 |
| 4 1 1 1 | 16 29 4 4 | 64 194 | 78546 | -0.016578 |
| 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | 0.033103 |
| 4 1 1 1 | 10 30 2 4 | 26 195 | 78650 | 0.026918 |
| 4 1 1 1 | 11 30 2 4 | 27 195 | 78651 | 0.019968 |
| 4 1 1 1 | 13 30 2 4 | 29 195 | 78653 | -0.016391 |
| 4 1 1 1 | 14 30 2 4 | 30 195 | 78654 | 0.012431 |
| 4 1 1 1 | 8 30 4 4 | 56 195 | 78680 | 0.033604 |
| 4 1 1 1 | 9 30 4 4 | 57 195 | 78681 | 0.026918 |
| 4 1 1 1 | 10 30 4 4 | 58 195 | 78682 | 0.017293 |
| 4 1 1 1 | 12 30 4 4 | 60 195 | 78684 | -0.012505 |
| 4 1 1 1 | 12 34 5 4 | 76 199 | 79268 | -0.013984 |
| 4 1 1 1 | 2 45 3 5 | 34 265 | 88598 | 0.013957 |
| 4 1 1 1 | 1 46 1 5 | 1 266 | 88707 | -0.021416 |
| 4 1 1 1 | 2 46 1 5 | 2 266 | 88708 | -0.028261 |
| 4 1 1 1 | 3 46 1 5 | 3 266 | 88709 | 0.018762 |
| 4 1 1 1 | 5 46 1 5 | 5 266 | 88711 | 0.019921 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.055674 |
| 4 1 1 1 | 6 46 4 5 | 54 266 | 88760 | -0.037830 |
| 4 1 1 1 | 7 46 4 5 | 55 266 | 88761 | -0.031478 |
| 4 1 1 1 | 9 46 4 5 | 57 266 | 88763 | 0.023915 |
| 4 1 1 1 | 10 46 4 5 | 58 266 | 88764 | -0.017124 |
| 4 1 1 1 | 3 48 1 5 | 3 268 | 88993 | 0.016578 |
| 4 1 1 1 | 3 48 4 5 | 51 268 | 89041 | 0.042863 |
| 4 1 1 1 | 5 48 4 5 | 53 268 | 89043 | 0.019231 |
| 4 1 1 1 | 6 48 4 5 | 54 268 | 89044 | -0.016146 |
| 4 1 1 1 | 7 48 4 5 | 55 268 | 89045 | -0.025861 |
| 4 1 1 1 | 10 48 4 5 | 58 268 | 89048 | 0.013188 |
| 4 1 1 1 | 15 53 1 5 | 15 273 | 89715 | 0.013984 |
| 4 1 1 1 | 4 55 5 5 | 68 275 | 90052 | -0.012855 |
| 3 1 2 1 | 15 26 1 4 | 95 191 | 78151 | -0.013957 |
| 3 1 2 1 | 5 45 1 5 | 85 265 | 88649 | -0.012436 |
| 3 1 2 1 | 7 45 1 5 | 87 265 | 88651 | 0.017492 |
| 3 1 2 1 | 12 45 1 5 | 92 265 | 88656 | 0.026292 |
| 3 1 2 1 | 20 45 1 5 | 100 265 | 88664 | 0.012436 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.055674 |
| 3 1 2 1 | 5 46 1 5 | 85 266 | 88791 | -0.038332 |
| 3 1 2 1 | 6 46 1 5 | 86 266 | 88792 | -0.036025 |
| 3 1 2 1 | 8 46 1 5 | 88 266 | 88794 | 0.029892 |
| 3 1 2 1 | 9 46 1 5 | 89 266 | 88795 | -0.019648 |
| 3 1 2 1 | 26 48 1 5 | 106 268 | 89096 | -0.033604 |
| 3 1 2 1 | 27 48 1 5 | 107 268 | 89097 | -0.026918 |
| 3 1 2 1 | 28 48 1 5 | 108 268 | 89098 | -0.017293 |
| 3 1 2 1 | 30 48 1 5 | 110 268 | 89100 | 0.012505 |
| 2 1 3 1 | 7 44 1 3 | 118 154 | 72920 | 0.021416 |
| 2 1 3 1 | 8 44 1 3 | 119 154 | 72921 | 0.016146 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.055674 |
| 2 1 3 1 | 4 27 1 4 | 115 192 | 78313 | 0.038332 |
| 2 1 3 1 | 5 27 1 4 | 116 192 | 78314 | 0.036025 |
| 2 1 3 1 | 7 27 1 4 | 118 192 | 78316 | -0.029892 |
| 2 1 3 1 | 8 27 1 4 | 119 192 | 78317 | 0.019648 |
| 2 1 3 1 | 1 29 1 4 | 112 194 | 78594 | -0.042863 |
| 2 1 3 1 | 3 29 1 4 | 114 194 | 78596 | -0.019231 |
| 2 1 3 1 | 4 29 1 4 | 115 194 | 78597 | -0.016146 |
| 2 1 3 1 | 5 29 1 4 | 116 194 | 78598 | 0.025861 |
| 2 1 3 1 | 8 29 1 4 | 119 194 | 78601 | -0.013188 |
| 2 1 3 1 | 18 36 1 4 | 129 201 | 79605 | 0.012855 |
| 2 1 3 1 | 29 45 1 5 | 140 265 | 88704 | 0.035739 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | 88705 | 0.014826 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | 0.023310 |
| 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | -0.033103 |
| 2 1 3 1 | 27 48 1 5 | 138 268 | 89128 | -0.026918 |
| 2 1 3 1 | 28 48 1 5 | 139 268 | 89129 | -0.019968 |
| 2 1 3 1 | 30 48 1 5 | 141 268 | 89131 | 0.016391 |
| 2 1 3 1 | 31 48 1 5 | 142 268 | 89132 | -0.012431 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.190878
Printed all double excitations greater than 0.011942
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.7293 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4262 %
Double Excitation Contribution : 8.5738 %
||T1||/||T2|| : 3.2655
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 | | 0.526133 |
| 2 3 | 2 1 | 113 | | 0.302538 |
| 3 2 | 1 1 | 81 | | 0.526133 |
| 3 2 | 2 1 | 82 | | 0.302538 |
| 4 1 | 1 5 | 65 | | 0.390192 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 4 | 125 94 | 21143 | -0.013454 |
| 3 2 1 1 | 2 1 5 4 | 126 94 | 21144 | -0.012216 |
| 3 2 1 1 | 1 1 4 5 | 94 125 | 28118 | -0.013454 |
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.038991 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.021596 |
| 3 2 1 1 | 1 2 4 5 | 94 126 | 28344 | -0.012216 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.021596 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | -0.015141 |
| 4 2 2 1 | 3 1 1 5 | 158 125 | 28182 | -0.012558 |
| 4 2 2 1 | 4 1 1 5 | 159 125 | 28183 | 0.024586 |
| 4 2 2 1 | 4 2 1 5 | 159 126 | 28409 | 0.020579 |
| 1 2 3 1 | 40 1 1 5 | 211 125 | 28235 | -0.022939 |
| 1 2 3 1 | 41 1 1 5 | 212 125 | 28236 | -0.013214 |
| 1 2 3 1 | 40 2 1 5 | 211 126 | 28461 | -0.013809 |
| 1 2 3 1 | 41 2 1 5 | 212 126 | 28462 | -0.011772 |
| 3 1 1 2 | 1 1 5 1 | 125 156 | 35155 | -0.022939 |
| 3 1 1 2 | 2 1 5 1 | 126 156 | 35156 | -0.013809 |
| 3 1 1 2 | 1 2 5 1 | 125 157 | 35381 | -0.013214 |
| 3 1 1 2 | 2 2 5 1 | 126 157 | 35382 | -0.011772 |
| 3 1 1 2 | 1 19 5 1 | 125 174 | 39223 | -0.012558 |
| 3 1 1 2 | 1 20 5 1 | 125 175 | 39449 | -0.024586 |
| 3 1 1 2 | 2 20 5 1 | 126 175 | 39450 | -0.020579 |
| 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | -0.044399 |
| 4 1 1 1 | 16 44 4 3 | 64 154 | 72866 | 0.021398 |
| 4 1 1 1 | 1 44 5 3 | 65 154 | 72867 | -0.036345 |
| 4 1 1 1 | 3 44 5 3 | 67 154 | 72869 | 0.026628 |
| 4 1 1 1 | 5 44 5 3 | 69 154 | 72871 | -0.020480 |
| 4 1 1 1 | 6 44 5 3 | 70 154 | 72872 | -0.025221 |
| 4 1 1 1 | 6 27 1 4 | 6 192 | 78204 | 0.016247 |
| 4 1 1 1 | 11 27 1 4 | 11 192 | 78209 | 0.024198 |
| 4 1 1 1 | 11 27 4 4 | 59 192 | 78257 | 0.030196 |
| 4 1 1 1 | 12 27 4 4 | 60 192 | 78258 | 0.012863 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | 0.018219 |
| 4 1 1 1 | 14 27 4 4 | 62 192 | 78260 | 0.018206 |
| 4 1 1 1 | 15 27 4 4 | 63 192 | 78261 | -0.024611 |
| 4 1 1 1 | 16 27 4 4 | 64 192 | 78262 | 0.016855 |
| 4 1 1 1 | 2 27 5 4 | 66 192 | 78264 | 0.017095 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.052723 |
| 4 1 1 1 | 4 28 1 4 | 4 193 | 78344 | -0.036243 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | 78345 | -0.029501 |
| 4 1 1 1 | 7 28 1 4 | 7 193 | 78347 | 0.021780 |
| 4 1 1 1 | 8 28 1 4 | 8 193 | 78348 | -0.015889 |
| 4 1 1 1 | 16 29 4 4 | 64 194 | 78546 | 0.014968 |
| 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | -0.034149 |
| 4 1 1 1 | 10 30 2 4 | 26 195 | 78650 | -0.026292 |
| 4 1 1 1 | 11 30 2 4 | 27 195 | 78651 | -0.019036 |
| 4 1 1 1 | 13 30 2 4 | 29 195 | 78653 | 0.015106 |
| 4 1 1 1 | 8 30 4 4 | 56 195 | 78680 | -0.032237 |
| 4 1 1 1 | 9 30 4 4 | 57 195 | 78681 | -0.026550 |
| 4 1 1 1 | 10 30 4 4 | 58 195 | 78682 | -0.016180 |
| 4 1 1 1 | 12 34 5 4 | 76 199 | 79268 | 0.013147 |
| 4 1 1 1 | 2 45 3 5 | 34 265 | 88598 | 0.012990 |
| 4 1 1 1 | 1 46 1 5 | 1 266 | 88707 | -0.018206 |
| 4 1 1 1 | 2 46 1 5 | 2 266 | 88708 | -0.024611 |
| 4 1 1 1 | 3 46 1 5 | 3 266 | 88709 | 0.016855 |
| 4 1 1 1 | 5 46 1 5 | 5 266 | 88711 | 0.017095 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.052723 |
| 4 1 1 1 | 6 46 4 5 | 54 266 | 88760 | -0.036243 |
| 4 1 1 1 | 7 46 4 5 | 55 266 | 88761 | -0.029501 |
| 4 1 1 1 | 9 46 4 5 | 57 266 | 88763 | 0.021780 |
| 4 1 1 1 | 10 46 4 5 | 58 266 | 88764 | -0.015889 |
| 4 1 1 1 | 3 48 1 5 | 3 268 | 88993 | 0.014968 |
| 4 1 1 1 | 3 48 4 5 | 51 268 | 89041 | 0.038138 |
| 4 1 1 1 | 5 48 4 5 | 53 268 | 89043 | 0.015569 |
| 4 1 1 1 | 6 48 4 5 | 54 268 | 89044 | -0.014138 |
| 4 1 1 1 | 7 48 4 5 | 55 268 | 89045 | -0.022968 |
| 4 1 1 1 | 15 53 1 5 | 15 273 | 89715 | 0.013147 |
| 3 1 2 1 | 15 26 1 4 | 95 191 | 78151 | 0.012990 |
| 3 1 2 1 | 7 45 1 5 | 87 265 | 88651 | 0.016247 |
| 3 1 2 1 | 12 45 1 5 | 92 265 | 88656 | 0.024198 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.057552 |
| 3 1 2 1 | 5 46 1 5 | 85 266 | 88791 | -0.038697 |
| 3 1 2 1 | 6 46 1 5 | 86 266 | 88792 | -0.034717 |
| 3 1 2 1 | 8 46 1 5 | 88 266 | 88794 | 0.028192 |
| 3 1 2 1 | 9 46 1 5 | 89 266 | 88795 | -0.018824 |
| 3 1 2 1 | 26 48 1 5 | 106 268 | 89096 | -0.032237 |
| 3 1 2 1 | 27 48 1 5 | 107 268 | 89097 | -0.026550 |
| 3 1 2 1 | 28 48 1 5 | 108 268 | 89098 | -0.016180 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.057552 |
| 2 1 3 1 | 4 27 1 4 | 115 192 | 78313 | -0.038697 |
| 2 1 3 1 | 5 27 1 4 | 116 192 | 78314 | -0.034717 |
| 2 1 3 1 | 7 27 1 4 | 118 192 | 78316 | 0.028192 |
| 2 1 3 1 | 8 27 1 4 | 119 192 | 78317 | -0.018824 |
| 2 1 3 1 | 1 29 1 4 | 112 194 | 78594 | 0.038138 |
| 2 1 3 1 | 3 29 1 4 | 114 194 | 78596 | 0.015569 |
| 2 1 3 1 | 4 29 1 4 | 115 194 | 78597 | 0.014138 |
| 2 1 3 1 | 5 29 1 4 | 116 194 | 78598 | -0.022968 |
| 2 1 3 1 | 29 45 1 5 | 140 265 | 88704 | 0.030196 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | 88705 | 0.012863 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | 0.018219 |
| 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | -0.034149 |
| 2 1 3 1 | 27 48 1 5 | 138 268 | 89128 | -0.026292 |
| 2 1 3 1 | 28 48 1 5 | 139 268 | 89129 | -0.019036 |
| 2 1 3 1 | 30 48 1 5 | 141 268 | 89131 | 0.015106 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.191234
Printed all double excitations greater than 0.011712
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= 0.501637
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.413461 11.250851
2 0.501643 13.650396
Converged root to diff. -0.000006 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -124.100111983890585
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2509 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 24.7935 %
Double Excitation Contribution : 75.2065 %
||T1||/||T2|| : 0.5742
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 | | -0.127585 |
| 3 2 | 1 1 | 81 | | -0.127585 |
| 4 1 | 1 5 | 65 | | 0.435455 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.583741 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.400413 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.400413 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | -0.225212 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.099586
Printed all double excitations greater than 0.173443
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6504 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0908 %
Double Excitation Contribution : 8.9092 %
||T1||/||T2|| : 3.1976
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.572038 |
| 2 3 | 2 1 | 113 | | 0.334482 |
| 3 2 | 1 1 | 81 | | -0.572038 |
| 3 2 | 2 1 | 82 | | -0.334482 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.026776 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.026776 |
| 4 2 2 1 | 4 1 1 5 | 159 125 | 28183 | -0.030628 |
| 4 2 2 1 | 9 1 1 5 | 164 125 | 28188 | -0.014144 |
| 4 2 2 1 | 4 2 1 5 | 159 126 | 28409 | -0.023744 |
| 4 2 2 1 | 9 2 1 5 | 164 126 | 28414 | -0.013363 |
| 1 2 3 1 | 40 1 1 5 | 211 125 | 28235 | -0.030628 |
| 1 2 3 1 | 41 1 1 5 | 212 125 | 28236 | -0.014144 |
| 1 2 3 1 | 40 2 1 5 | 211 126 | 28461 | -0.023744 |
| 1 2 3 1 | 41 2 1 5 | 212 126 | 28462 | -0.013363 |
| 3 1 1 2 | 1 1 5 1 | 125 156 | 35155 | 0.030628 |
| 3 1 1 2 | 2 1 5 1 | 126 156 | 35156 | 0.023744 |
| 3 1 1 2 | 1 2 5 1 | 125 157 | 35381 | 0.014144 |
| 3 1 1 2 | 2 2 5 1 | 126 157 | 35382 | 0.013363 |
| 3 1 1 2 | 1 20 5 1 | 125 175 | 39449 | -0.030628 |
| 3 1 1 2 | 2 20 5 1 | 126 175 | 39450 | -0.023744 |
| 3 1 1 2 | 1 25 5 1 | 125 180 | 40579 | -0.014144 |
| 3 1 1 2 | 2 25 5 1 | 126 180 | 40580 | -0.013363 |
| 4 1 1 1 | 7 45 1 3 | 7 155 | 72951 | -0.021411 |
| 4 1 1 1 | 8 45 1 3 | 8 155 | 72952 | -0.016142 |
| 4 1 1 1 | 4 27 1 4 | 4 192 | 78202 | 0.012432 |
| 4 1 1 1 | 6 27 1 4 | 6 192 | 78204 | -0.017488 |
| 4 1 1 1 | 11 27 1 4 | 11 192 | 78209 | -0.026290 |
| 4 1 1 1 | 3 27 2 4 | 19 192 | 78217 | -0.012438 |
| 4 1 1 1 | 11 27 4 4 | 59 192 | 78257 | -0.035726 |
| 4 1 1 1 | 12 27 4 4 | 60 192 | 78258 | -0.014820 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | -0.023302 |
| 4 1 1 1 | 14 27 4 4 | 62 192 | 78260 | -0.021411 |
| 4 1 1 1 | 15 27 4 4 | 63 192 | 78261 | 0.028255 |
| 4 1 1 1 | 16 27 4 4 | 64 192 | 78262 | -0.018757 |
| 4 1 1 1 | 2 27 5 4 | 66 192 | 78264 | -0.019918 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.055649 |
| 4 1 1 1 | 4 28 1 4 | 4 193 | 78344 | 0.037813 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | 78345 | 0.031470 |
| 4 1 1 1 | 7 28 1 4 | 7 193 | 78347 | -0.023912 |
| 4 1 1 1 | 8 28 1 4 | 8 193 | 78348 | 0.017123 |
| 4 1 1 1 | 16 29 4 4 | 64 194 | 78546 | -0.016576 |
| 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | 0.033087 |
| 4 1 1 1 | 10 30 2 4 | 26 195 | 78650 | 0.026907 |
| 4 1 1 1 | 11 30 2 4 | 27 195 | 78651 | 0.019963 |
| 4 1 1 1 | 13 30 2 4 | 29 195 | 78653 | -0.016389 |
| 4 1 1 1 | 14 30 2 4 | 30 195 | 78654 | 0.012430 |
| 4 1 1 1 | 8 30 4 4 | 56 195 | 78680 | 0.033589 |
| 4 1 1 1 | 9 30 4 4 | 57 195 | 78681 | 0.026907 |
| 4 1 1 1 | 10 30 4 4 | 58 195 | 78682 | 0.017288 |
| 4 1 1 1 | 12 30 4 4 | 60 195 | 78684 | -0.012503 |
| 4 1 1 1 | 12 34 5 4 | 76 199 | 79268 | -0.013981 |
| 4 1 1 1 | 2 45 3 5 | 34 265 | 88598 | 0.013957 |
| 4 1 1 1 | 1 46 1 5 | 1 266 | 88707 | -0.021411 |
| 4 1 1 1 | 2 46 1 5 | 2 266 | 88708 | -0.028255 |
| 4 1 1 1 | 3 46 1 5 | 3 266 | 88709 | 0.018757 |
| 4 1 1 1 | 5 46 1 5 | 5 266 | 88711 | 0.019918 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.055649 |
| 4 1 1 1 | 6 46 4 5 | 54 266 | 88760 | -0.037813 |
| 4 1 1 1 | 7 46 4 5 | 55 266 | 88761 | -0.031470 |
| 4 1 1 1 | 9 46 4 5 | 57 266 | 88763 | 0.023912 |
| 4 1 1 1 | 10 46 4 5 | 58 266 | 88764 | -0.017123 |
| 4 1 1 1 | 3 48 1 5 | 3 268 | 88993 | 0.016576 |
| 4 1 1 1 | 3 48 4 5 | 51 268 | 89041 | 0.042848 |
| 4 1 1 1 | 5 48 4 5 | 53 268 | 89043 | 0.019225 |
| 4 1 1 1 | 6 48 4 5 | 54 268 | 89044 | -0.016142 |
| 4 1 1 1 | 7 48 4 5 | 55 268 | 89045 | -0.025855 |
| 4 1 1 1 | 10 48 4 5 | 58 268 | 89048 | 0.013185 |
| 4 1 1 1 | 15 53 1 5 | 15 273 | 89715 | 0.013981 |
| 4 1 1 1 | 4 55 5 5 | 68 275 | 90052 | -0.012853 |
| 3 1 2 1 | 15 26 1 4 | 95 191 | 78151 | -0.013957 |
| 3 1 2 1 | 5 45 1 5 | 85 265 | 88649 | -0.012432 |
| 3 1 2 1 | 7 45 1 5 | 87 265 | 88651 | 0.017488 |
| 3 1 2 1 | 12 45 1 5 | 92 265 | 88656 | 0.026290 |
| 3 1 2 1 | 20 45 1 5 | 100 265 | 88664 | 0.012438 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.055649 |
| 3 1 2 1 | 5 46 1 5 | 85 266 | 88791 | -0.038316 |
| 3 1 2 1 | 6 46 1 5 | 86 266 | 88792 | -0.036018 |
| 3 1 2 1 | 8 46 1 5 | 88 266 | 88794 | 0.029889 |
| 3 1 2 1 | 9 46 1 5 | 89 266 | 88795 | -0.019648 |
| 3 1 2 1 | 26 48 1 5 | 106 268 | 89096 | -0.033589 |
| 3 1 2 1 | 27 48 1 5 | 107 268 | 89097 | -0.026907 |
| 3 1 2 1 | 28 48 1 5 | 108 268 | 89098 | -0.017288 |
| 3 1 2 1 | 30 48 1 5 | 110 268 | 89100 | 0.012503 |
| 2 1 3 1 | 7 44 1 3 | 118 154 | 72920 | 0.021411 |
| 2 1 3 1 | 8 44 1 3 | 119 154 | 72921 | 0.016142 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.055649 |
| 2 1 3 1 | 4 27 1 4 | 115 192 | 78313 | 0.038316 |
| 2 1 3 1 | 5 27 1 4 | 116 192 | 78314 | 0.036018 |
| 2 1 3 1 | 7 27 1 4 | 118 192 | 78316 | -0.029889 |
| 2 1 3 1 | 8 27 1 4 | 119 192 | 78317 | 0.019648 |
| 2 1 3 1 | 1 29 1 4 | 112 194 | 78594 | -0.042848 |
| 2 1 3 1 | 3 29 1 4 | 114 194 | 78596 | -0.019225 |
| 2 1 3 1 | 4 29 1 4 | 115 194 | 78597 | -0.016142 |
| 2 1 3 1 | 5 29 1 4 | 116 194 | 78598 | 0.025855 |
| 2 1 3 1 | 8 29 1 4 | 119 194 | 78601 | -0.013185 |
| 2 1 3 1 | 18 36 1 4 | 129 201 | 79605 | 0.012853 |
| 2 1 3 1 | 29 45 1 5 | 140 265 | 88704 | 0.035726 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | 88705 | 0.014820 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | 0.023302 |
| 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | -0.033087 |
| 2 1 3 1 | 27 48 1 5 | 138 268 | 89128 | -0.026907 |
| 2 1 3 1 | 28 48 1 5 | 139 268 | 89129 | -0.019963 |
| 2 1 3 1 | 30 48 1 5 | 141 268 | 89131 | 0.016389 |
| 2 1 3 1 | 31 48 1 5 | 142 268 | 89132 | -0.012430 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.190883
Printed all double excitations greater than 0.011939
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.413461
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.414280 11.273120
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.414280
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.414272 11.272922
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 -124.187482541382664
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2729 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 25.0865 %
Double Excitation Contribution : 74.9135 %
||T1||/||T2|| : 0.5787
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 | | -0.128089 |
| 3 2 | 1 1 | 81 | | -0.128089 |
| 4 1 | 1 5 | 65 | | 0.438323 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.582229 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.399809 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.399809 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | -0.225130 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.100173
Printed all double excitations greater than 0.173105
*******************************************************************************
--------------------------
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= 0.503649
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4128044977 11.2329817909
2 0.4807472644 13.0817985203
3 0.5003255976 13.6145520661
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.188950334332944
@@ 4 2 -124.121007567619102
@@ 4 3 -124.101429234457171
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2330 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.9804 %
Double Excitation Contribution (+/-): 1.0756 % / 78.9440 %
||T1||/||T2|| : 0.4997
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 | | 0.267932 |
| 2 3 | 2 1 | 113 | | 0.158980 |
| 3 2 | 1 1 | 81 | | -0.267932 |
| 3 2 | 2 1 | 82 | | -0.158980 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.582941 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.412659 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.412659 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | (-) 28376 | 0.247820 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.089399
Printed all double excitations greater than 0.178907
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0818 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9440 %
Double Excitation Contribution (+/-): 0.4596 % / 1.5965 %
||T1||/||T2|| : 6.9020
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 | | 0.450766 |
| 2 3 | 2 1 | 113 | | 0.269267 |
| 3 2 | 1 1 | 81 | | 0.450766 |
| 3 2 | 2 1 | 82 | | 0.269267 |
| 4 1 | 1 5 | 65 | | 0.629091 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.010308 |
| 3 2 1 1 | 7 1 5 5 | 131 125 | (-) 28155 | 0.006147 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.010308 |
| 3 2 1 1 | 7 2 5 5 | 131 126 | (-) 28381 | 0.005923 |
| 3 2 1 1 | 1 7 5 5 | 125 131 | (-) 29505 | -0.006147 |
| 3 2 1 1 | 2 7 5 5 | 126 131 | (-) 29506 | -0.005923 |
| 4 2 2 1 | 4 1 1 5 | 159 125 | (-) 28183 | 0.012924 |
| 4 2 2 1 | 9 1 1 5 | 164 125 | (-) 28188 | 0.006437 |
| 4 2 2 1 | 4 2 1 5 | 159 126 | (-) 28409 | 0.009150 |
| 1 2 3 1 | 40 1 1 5 | 211 125 | (+) 28235 | -0.006867 |
| 1 2 3 1 | 40 2 1 5 | 211 126 | (+) 28461 | -0.009106 |
| 3 1 1 2 | 1 1 5 1 | 125 156 | (+) 35155 | -0.006867 |
| 3 1 1 2 | 2 1 5 1 | 126 156 | (+) 35156 | -0.009106 |
| 3 1 1 2 | 1 20 5 1 | 125 175 | (-) 39449 | 0.012924 |
| 3 1 1 2 | 2 20 5 1 | 126 175 | (-) 39450 | 0.009150 |
| 3 1 1 2 | 1 25 5 1 | 125 180 | (-) 40579 | 0.006437 |
| 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.027868 |
| 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | -0.016978 |
| 4 1 1 1 | 1 44 5 3 | 65 154 | (-) 72867 | 0.020079 |
| 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | -0.017751 |
| 4 1 1 1 | 4 44 5 3 | 68 154 | (-) 72870 | -0.008299 |
| 4 1 1 1 | 5 44 5 3 | 69 154 | (-) 72871 | 0.013060 |
| 4 1 1 1 | 6 44 5 3 | 70 154 | (-) 72872 | 0.017365 |
| 4 1 1 1 | 12 44 5 3 | 76 154 | (-) 72878 | 0.006594 |
| 4 1 1 1 | 7 45 1 3 | 7 155 | (-) 72951 | -0.009260 |
| 4 1 1 1 | 8 45 1 3 | 8 155 | (-) 72952 | -0.013886 |
| 4 1 1 1 | 10 45 1 3 | 10 155 | (-) 72954 | -0.007649 |
| 4 1 1 1 | 6 27 1 4 | 6 192 | (-) 78204 | -0.006883 |
| 4 1 1 1 | 11 27 1 4 | 11 192 | (+) 78209 | 0.008558 |
| 4 1 1 1 | 11 27 1 4 | 11 192 | (-) 78209 | -0.010456 |
| 4 1 1 1 | 11 27 4 4 | 59 192 | (+) 78257 | 0.013720 |
| 4 1 1 1 | 11 27 4 4 | 59 192 | (-) 78257 | -0.014805 |
| 4 1 1 1 | 12 27 4 4 | 60 192 | (+) 78258 | 0.009383 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | 0.013603 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | -0.009833 |
| 4 1 1 1 | 14 27 4 4 | 62 192 | (-) 78260 | -0.007610 |
| 4 1 1 1 | 15 27 4 4 | 63 192 | (+) 78261 | -0.011308 |
| 4 1 1 1 | 15 27 4 4 | 63 192 | (-) 78261 | 0.011307 |
| 4 1 1 1 | 16 27 4 4 | 64 192 | (+) 78262 | 0.010007 |
| 4 1 1 1 | 16 27 4 4 | 64 192 | (-) 78262 | -0.006858 |
| 4 1 1 1 | 2 27 5 4 | 66 192 | (+) 78264 | 0.009934 |
| 4 1 1 1 | 2 27 5 4 | 66 192 | (-) 78264 | -0.007850 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.017514 |
| 4 1 1 1 | 4 28 1 4 | 4 193 | (-) 78344 | 0.012418 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | (+) 78345 | -0.008532 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | (-) 78345 | 0.011462 |
| 4 1 1 1 | 7 28 1 4 | 7 193 | (+) 78347 | 0.006602 |
| 4 1 1 1 | 7 28 1 4 | 7 193 | (-) 78347 | -0.008957 |
| 4 1 1 1 | 8 28 1 4 | 8 193 | (+) 78348 | -0.005785 |
| 4 1 1 1 | 8 28 1 4 | 8 193 | (-) 78348 | 0.006379 |
| 4 1 1 1 | 16 29 4 4 | 64 194 | (-) 78546 | -0.006767 |
| 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | 0.012564 |
| 4 1 1 1 | 10 30 2 4 | 26 195 | (-) 78650 | 0.009699 |
| 4 1 1 1 | 11 30 2 4 | 27 195 | (-) 78651 | 0.007923 |
| 4 1 1 1 | 13 30 2 4 | 29 195 | (-) 78653 | -0.006493 |
| 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | 0.010767 |
| 4 1 1 1 | 9 30 4 4 | 57 195 | (-) 78681 | 0.009545 |
| 4 1 1 1 | 10 30 4 4 | 58 195 | (-) 78682 | 0.006405 |
| 4 1 1 1 | 1 46 1 5 | 1 266 | (-) 88707 | 0.007610 |
| 4 1 1 1 | 2 46 1 5 | 2 266 | (+) 88708 | -0.011308 |
| 4 1 1 1 | 2 46 1 5 | 2 266 | (-) 88708 | 0.011307 |
| 4 1 1 1 | 3 46 1 5 | 3 266 | (+) 88709 | 0.010007 |
| 4 1 1 1 | 3 46 1 5 | 3 266 | (-) 88709 | -0.006858 |
| 4 1 1 1 | 5 46 1 5 | 5 266 | (+) 88711 | 0.009934 |
| 4 1 1 1 | 5 46 1 5 | 5 266 | (-) 88711 | -0.007850 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.017514 |
| 4 1 1 1 | 6 46 4 5 | 54 266 | (-) 88760 | 0.012418 |
| 4 1 1 1 | 7 46 4 5 | 55 266 | (-) 88761 | 0.011462 |
| 4 1 1 1 | 9 46 4 5 | 57 266 | (-) 88763 | -0.008957 |
| 4 1 1 1 | 10 46 4 5 | 58 266 | (-) 88764 | 0.006379 |
| 4 1 1 1 | 3 48 1 5 | 3 268 | (-) 88993 | -0.006767 |
| 4 1 1 1 | 3 48 4 5 | 51 268 | (+) 89041 | 0.012939 |
| 4 1 1 1 | 3 48 4 5 | 51 268 | (-) 89041 | -0.017292 |
| 4 1 1 1 | 5 48 4 5 | 53 268 | (+) 89043 | 0.009615 |
| 4 1 1 1 | 5 48 4 5 | 53 268 | (-) 89043 | -0.008498 |
| 4 1 1 1 | 6 48 4 5 | 54 268 | (-) 89044 | 0.006002 |
| 4 1 1 1 | 7 48 4 5 | 55 268 | (+) 89045 | -0.008578 |
| 4 1 1 1 | 7 48 4 5 | 55 268 | (-) 89045 | 0.010393 |
| 4 1 1 1 | 10 48 4 5 | 58 268 | (+) 89048 | 0.007263 |
| 4 1 1 1 | 1 51 2 5 | 17 271 | (+) 89433 | 0.008532 |
| 3 1 2 1 | 7 45 1 5 | 87 265 | (-) 88651 | -0.006883 |
| 3 1 2 1 | 12 45 1 5 | 92 265 | (+) 88656 | 0.008558 |
| 3 1 2 1 | 12 45 1 5 | 92 265 | (-) 88656 | -0.010456 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.021166 |
| 3 1 2 1 | 5 46 1 5 | 85 266 | (-) 88791 | 0.014213 |
| 3 1 2 1 | 6 46 1 5 | 86 266 | (-) 88792 | 0.014137 |
| 3 1 2 1 | 8 46 1 5 | 88 266 | (-) 88794 | -0.011859 |
| 3 1 2 1 | 9 46 1 5 | 89 266 | (-) 88795 | 0.007878 |
| 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | 0.010767 |
| 3 1 2 1 | 27 48 1 5 | 107 268 | (-) 89097 | 0.009545 |
| 3 1 2 1 | 28 48 1 5 | 108 268 | (-) 89098 | 0.006405 |
| 2 1 3 1 | 7 44 1 3 | 118 154 | (-) 72920 | -0.009260 |
| 2 1 3 1 | 8 44 1 3 | 119 154 | (-) 72921 | -0.013886 |
| 2 1 3 1 | 10 44 1 3 | 121 154 | (-) 72923 | -0.007649 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.021166 |
| 2 1 3 1 | 4 27 1 4 | 115 192 | (-) 78313 | 0.014213 |
| 2 1 3 1 | 5 27 1 4 | 116 192 | (-) 78314 | 0.014137 |
| 2 1 3 1 | 7 27 1 4 | 118 192 | (-) 78316 | -0.011859 |
| 2 1 3 1 | 8 27 1 4 | 119 192 | (-) 78317 | 0.007878 |
| 2 1 3 1 | 1 29 1 4 | 112 194 | (+) 78594 | 0.012939 |
| 2 1 3 1 | 1 29 1 4 | 112 194 | (-) 78594 | -0.017292 |
| 2 1 3 1 | 3 29 1 4 | 114 194 | (+) 78596 | 0.009615 |
| 2 1 3 1 | 3 29 1 4 | 114 194 | (-) 78596 | -0.008498 |
| 2 1 3 1 | 4 29 1 4 | 115 194 | (-) 78597 | -0.006002 |
| 2 1 3 1 | 5 29 1 4 | 116 194 | (+) 78598 | -0.008578 |
| 2 1 3 1 | 5 29 1 4 | 116 194 | (-) 78598 | 0.010393 |
| 2 1 3 1 | 8 29 1 4 | 119 194 | (+) 78601 | 0.007263 |
| 2 1 3 1 | 29 45 1 5 | 140 265 | (+) 88704 | 0.013720 |
| 2 1 3 1 | 29 45 1 5 | 140 265 | (-) 88704 | -0.014805 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | (+) 88705 | 0.009383 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | 0.013603 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | -0.009833 |
| 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | 0.012564 |
| 2 1 3 1 | 27 48 1 5 | 138 268 | (-) 89128 | 0.009699 |
| 2 1 3 1 | 28 48 1 5 | 139 268 | (-) 89129 | 0.007923 |
| 2 1 3 1 | 30 48 1 5 | 141 268 | (-) 89131 | -0.006493 |
| 2 1 3 1 | 12 55 1 5 | 123 275 | (+) 90107 | -0.006602 |
| 4 2 1 2 | 2 3 3 1 | 34 278 | (+) 90444 | 0.005785 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.197933
Printed all double excitations greater than 0.005736
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.6146 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7272 %
Double Excitation Contribution (+/-): 0.2818 % / 1.9910 %
||T1||/||T2|| : 6.5573
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 | | -0.369125 |
| 2 3 | 2 1 | 113 | | -0.216620 |
| 3 2 | 1 1 | 81 | | -0.369125 |
| 3 2 | 2 1 | 82 | | -0.216620 |
| 4 1 | 1 5 | 65 | | 0.767078 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.038005 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.038005 |
| 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.038046 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.197714
Printed all double excitations greater than 0.030152
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= 0.500326
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.412845 11.234078
2 0.480742 13.081667
3 0.500323 13.614469
Converged root to diff. 0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -124.101432288817989
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2341 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.9839 %
Double Excitation Contribution (+/-): 1.0752 % / 78.9409 %
||T1||/||T2|| : 0.4997
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 | | 0.267951 |
| 2 3 | 2 1 | 113 | | 0.159001 |
| 3 2 | 1 1 | 81 | | -0.267951 |
| 3 2 | 2 1 | 82 | | -0.159001 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.582926 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.412654 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.412654 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | (-) 28376 | 0.247823 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.089407
Printed all double excitations greater than 0.178903
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0817 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9434 %
Double Excitation Contribution (+/-): 0.4598 % / 1.5968 %
||T1||/||T2|| : 6.9010
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 | | 0.450936 |
| 2 3 | 2 1 | 113 | | 0.269367 |
| 3 2 | 1 1 | 81 | | 0.450936 |
| 3 2 | 2 1 | 82 | | 0.269367 |
| 4 1 | 1 5 | 65 | | 0.628745 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.010291 |
| 3 2 1 1 | 7 1 5 5 | 131 125 | (-) 28155 | 0.006144 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.010291 |
| 3 2 1 1 | 7 2 5 5 | 131 126 | (-) 28381 | 0.005921 |
| 3 2 1 1 | 1 7 5 5 | 125 131 | (-) 29505 | -0.006144 |
| 3 2 1 1 | 2 7 5 5 | 126 131 | (-) 29506 | -0.005921 |
| 4 2 2 1 | 4 1 1 5 | 159 125 | (-) 28183 | 0.012926 |
| 4 2 2 1 | 9 1 1 5 | 164 125 | (-) 28188 | 0.006437 |
| 4 2 2 1 | 4 2 1 5 | 159 126 | (-) 28409 | 0.009153 |
| 1 2 3 1 | 40 1 1 5 | 211 125 | (+) 28235 | -0.006867 |
| 1 2 3 1 | 40 2 1 5 | 211 126 | (+) 28461 | -0.009103 |
| 3 1 1 2 | 1 1 5 1 | 125 156 | (+) 35155 | -0.006867 |
| 3 1 1 2 | 2 1 5 1 | 126 156 | (+) 35156 | -0.009103 |
| 3 1 1 2 | 1 20 5 1 | 125 175 | (-) 39449 | 0.012926 |
| 3 1 1 2 | 2 20 5 1 | 126 175 | (-) 39450 | 0.009153 |
| 3 1 1 2 | 1 25 5 1 | 125 180 | (-) 40579 | 0.006437 |
| 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.027851 |
| 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | -0.016968 |
| 4 1 1 1 | 1 44 5 3 | 65 154 | (-) 72867 | 0.020067 |
| 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | -0.017740 |
| 4 1 1 1 | 4 44 5 3 | 68 154 | (-) 72870 | -0.008294 |
| 4 1 1 1 | 5 44 5 3 | 69 154 | (-) 72871 | 0.013052 |
| 4 1 1 1 | 6 44 5 3 | 70 154 | (-) 72872 | 0.017355 |
| 4 1 1 1 | 12 44 5 3 | 76 154 | (-) 72878 | 0.006590 |
| 4 1 1 1 | 7 45 1 3 | 7 155 | (-) 72951 | -0.009258 |
| 4 1 1 1 | 8 45 1 3 | 8 155 | (-) 72952 | -0.013882 |
| 4 1 1 1 | 10 45 1 3 | 10 155 | (-) 72954 | -0.007645 |
| 4 1 1 1 | 6 27 1 4 | 6 192 | (-) 78204 | -0.006886 |
| 4 1 1 1 | 11 27 1 4 | 11 192 | (+) 78209 | 0.008561 |
| 4 1 1 1 | 11 27 1 4 | 11 192 | (-) 78209 | -0.010460 |
| 4 1 1 1 | 11 27 4 4 | 59 192 | (+) 78257 | 0.013723 |
| 4 1 1 1 | 11 27 4 4 | 59 192 | (-) 78257 | -0.014810 |
| 4 1 1 1 | 12 27 4 4 | 60 192 | (+) 78258 | 0.009384 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | 0.013607 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | -0.009836 |
| 4 1 1 1 | 14 27 4 4 | 62 192 | (-) 78260 | -0.007613 |
| 4 1 1 1 | 15 27 4 4 | 63 192 | (+) 78261 | -0.011310 |
| 4 1 1 1 | 15 27 4 4 | 63 192 | (-) 78261 | 0.011311 |
| 4 1 1 1 | 16 27 4 4 | 64 192 | (+) 78262 | 0.010010 |
| 4 1 1 1 | 16 27 4 4 | 64 192 | (-) 78262 | -0.006861 |
| 4 1 1 1 | 2 27 5 4 | 66 192 | (+) 78264 | 0.009938 |
| 4 1 1 1 | 2 27 5 4 | 66 192 | (-) 78264 | -0.007853 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.017521 |
| 4 1 1 1 | 4 28 1 4 | 4 193 | (-) 78344 | 0.012423 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | (+) 78345 | -0.008535 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | (-) 78345 | 0.011467 |
| 4 1 1 1 | 7 28 1 4 | 7 193 | (+) 78347 | 0.006604 |
| 4 1 1 1 | 7 28 1 4 | 7 193 | (-) 78347 | -0.008960 |
| 4 1 1 1 | 8 28 1 4 | 8 193 | (+) 78348 | -0.005787 |
| 4 1 1 1 | 8 28 1 4 | 8 193 | (-) 78348 | 0.006382 |
| 4 1 1 1 | 16 29 4 4 | 64 194 | (-) 78546 | -0.006769 |
| 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | 0.012569 |
| 4 1 1 1 | 10 30 2 4 | 26 195 | (-) 78650 | 0.009702 |
| 4 1 1 1 | 11 30 2 4 | 27 195 | (-) 78651 | 0.007926 |
| 4 1 1 1 | 13 30 2 4 | 29 195 | (-) 78653 | -0.006495 |
| 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | 0.010771 |
| 4 1 1 1 | 9 30 4 4 | 57 195 | (-) 78681 | 0.009548 |
| 4 1 1 1 | 10 30 4 4 | 58 195 | (-) 78682 | 0.006407 |
| 4 1 1 1 | 1 46 1 5 | 1 266 | (-) 88707 | 0.007613 |
| 4 1 1 1 | 2 46 1 5 | 2 266 | (+) 88708 | -0.011310 |
| 4 1 1 1 | 2 46 1 5 | 2 266 | (-) 88708 | 0.011311 |
| 4 1 1 1 | 3 46 1 5 | 3 266 | (+) 88709 | 0.010010 |
| 4 1 1 1 | 3 46 1 5 | 3 266 | (-) 88709 | -0.006861 |
| 4 1 1 1 | 5 46 1 5 | 5 266 | (+) 88711 | 0.009938 |
| 4 1 1 1 | 5 46 1 5 | 5 266 | (-) 88711 | -0.007853 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.017521 |
| 4 1 1 1 | 6 46 4 5 | 54 266 | (-) 88760 | 0.012423 |
| 4 1 1 1 | 7 46 4 5 | 55 266 | (-) 88761 | 0.011467 |
| 4 1 1 1 | 9 46 4 5 | 57 266 | (-) 88763 | -0.008960 |
| 4 1 1 1 | 10 46 4 5 | 58 266 | (-) 88764 | 0.006382 |
| 4 1 1 1 | 3 48 1 5 | 3 268 | (-) 88993 | -0.006769 |
| 4 1 1 1 | 3 48 4 5 | 51 268 | (+) 89041 | 0.012944 |
| 4 1 1 1 | 3 48 4 5 | 51 268 | (-) 89041 | -0.017298 |
| 4 1 1 1 | 5 48 4 5 | 53 268 | (+) 89043 | 0.009619 |
| 4 1 1 1 | 5 48 4 5 | 53 268 | (-) 89043 | -0.008500 |
| 4 1 1 1 | 6 48 4 5 | 54 268 | (-) 89044 | 0.006004 |
| 4 1 1 1 | 7 48 4 5 | 55 268 | (+) 89045 | -0.008580 |
| 4 1 1 1 | 7 48 4 5 | 55 268 | (-) 89045 | 0.010397 |
| 4 1 1 1 | 10 48 4 5 | 58 268 | (+) 89048 | 0.007265 |
| 4 1 1 1 | 10 48 4 5 | 58 268 | (-) 89048 | -0.005737 |
| 4 1 1 1 | 1 51 2 5 | 17 271 | (+) 89433 | 0.008535 |
| 3 1 2 1 | 7 45 1 5 | 87 265 | (-) 88651 | -0.006886 |
| 3 1 2 1 | 12 45 1 5 | 92 265 | (+) 88656 | 0.008561 |
| 3 1 2 1 | 12 45 1 5 | 92 265 | (-) 88656 | -0.010460 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.021174 |
| 3 1 2 1 | 5 46 1 5 | 85 266 | (-) 88791 | 0.014218 |
| 3 1 2 1 | 6 46 1 5 | 86 266 | (-) 88792 | 0.014143 |
| 3 1 2 1 | 8 46 1 5 | 88 266 | (-) 88794 | -0.011864 |
| 3 1 2 1 | 9 46 1 5 | 89 266 | (-) 88795 | 0.007881 |
| 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | 0.010771 |
| 3 1 2 1 | 27 48 1 5 | 107 268 | (-) 89097 | 0.009548 |
| 3 1 2 1 | 28 48 1 5 | 108 268 | (-) 89098 | 0.006407 |
| 2 1 3 1 | 7 44 1 3 | 118 154 | (-) 72920 | -0.009258 |
| 2 1 3 1 | 8 44 1 3 | 119 154 | (-) 72921 | -0.013882 |
| 2 1 3 1 | 10 44 1 3 | 121 154 | (-) 72923 | -0.007645 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.021174 |
| 2 1 3 1 | 4 27 1 4 | 115 192 | (-) 78313 | 0.014218 |
| 2 1 3 1 | 5 27 1 4 | 116 192 | (-) 78314 | 0.014143 |
| 2 1 3 1 | 7 27 1 4 | 118 192 | (-) 78316 | -0.011864 |
| 2 1 3 1 | 8 27 1 4 | 119 192 | (-) 78317 | 0.007881 |
| 2 1 3 1 | 1 29 1 4 | 112 194 | (+) 78594 | 0.012944 |
| 2 1 3 1 | 1 29 1 4 | 112 194 | (-) 78594 | -0.017298 |
| 2 1 3 1 | 3 29 1 4 | 114 194 | (+) 78596 | 0.009619 |
| 2 1 3 1 | 3 29 1 4 | 114 194 | (-) 78596 | -0.008500 |
| 2 1 3 1 | 4 29 1 4 | 115 194 | (-) 78597 | -0.006004 |
| 2 1 3 1 | 5 29 1 4 | 116 194 | (+) 78598 | -0.008580 |
| 2 1 3 1 | 5 29 1 4 | 116 194 | (-) 78598 | 0.010397 |
| 2 1 3 1 | 8 29 1 4 | 119 194 | (+) 78601 | 0.007265 |
| 2 1 3 1 | 8 29 1 4 | 119 194 | (-) 78601 | -0.005737 |
| 2 1 3 1 | 29 45 1 5 | 140 265 | (+) 88704 | 0.013723 |
| 2 1 3 1 | 29 45 1 5 | 140 265 | (-) 88704 | -0.014810 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | (+) 88705 | 0.009384 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | 0.013607 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | -0.009836 |
| 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | 0.012569 |
| 2 1 3 1 | 27 48 1 5 | 138 268 | (-) 89128 | 0.009702 |
| 2 1 3 1 | 28 48 1 5 | 139 268 | (-) 89129 | 0.007926 |
| 2 1 3 1 | 30 48 1 5 | 141 268 | (-) 89131 | -0.006495 |
| 2 1 3 1 | 12 55 1 5 | 123 275 | (+) 90107 | -0.006604 |
| 4 2 1 2 | 2 3 3 1 | 34 278 | (+) 90444 | 0.005787 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.197933
Printed all double excitations greater than 0.005736
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.6145 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7277 %
Double Excitation Contribution (+/-): 0.2816 % / 1.9907 %
||T1||/||T2|| : 6.5580
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 | | -0.368954 |
| 2 3 | 2 1 | 113 | | -0.216518 |
| 3 2 | 1 1 | 81 | | -0.368954 |
| 3 2 | 2 1 | 82 | | -0.216518 |
| 4 1 | 1 5 | 65 | | 0.767311 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.038009 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.038009 |
| 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.038057 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.197715
Printed all double excitations greater than 0.030148
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= 0.480742
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.413081 11.240494
2 0.480790 13.082949
Converged root to diff. -0.000047 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -124.120965288931288
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2405 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.0525 %
Double Excitation Contribution (+/-): 1.0707 % / 78.8768 %
||T1||/||T2|| : 0.5008
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 | | 0.268401 |
| 2 3 | 2 1 | 113 | | 0.159294 |
| 3 2 | 1 1 | 81 | | -0.268401 |
| 3 2 | 2 1 | 82 | | -0.159294 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.582623 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.412539 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.412539 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | (-) 28376 | 0.247797 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.089560
Printed all double excitations greater than 0.178827
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0829 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9494 %
Double Excitation Contribution (+/-): 0.4585 % / 1.5922 %
||T1||/||T2|| : 6.9112
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 | | 0.450999 |
| 2 3 | 2 1 | 113 | | 0.269409 |
| 3 2 | 1 1 | 81 | | 0.450999 |
| 3 2 | 2 1 | 82 | | 0.269409 |
| 4 1 | 1 5 | 65 | | 0.628664 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.010283 |
| 3 2 1 1 | 7 1 5 5 | 131 125 | (-) 28155 | 0.006142 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.010283 |
| 3 2 1 1 | 7 2 5 5 | 131 126 | (-) 28381 | 0.005920 |
| 3 2 1 1 | 1 7 5 5 | 125 131 | (-) 29505 | -0.006142 |
| 3 2 1 1 | 2 7 5 5 | 126 131 | (-) 29506 | -0.005920 |
| 4 2 2 1 | 4 1 1 5 | 159 125 | (-) 28183 | 0.012911 |
| 4 2 2 1 | 9 1 1 5 | 164 125 | (-) 28188 | 0.006432 |
| 4 2 2 1 | 4 2 1 5 | 159 126 | (-) 28409 | 0.009145 |
| 1 2 3 1 | 40 1 1 5 | 211 125 | (+) 28235 | -0.006856 |
| 1 2 3 1 | 40 2 1 5 | 211 126 | (+) 28461 | -0.009089 |
| 3 1 1 2 | 1 1 5 1 | 125 156 | (+) 35155 | -0.006856 |
| 3 1 1 2 | 2 1 5 1 | 126 156 | (+) 35156 | -0.009089 |
| 3 1 1 2 | 1 20 5 1 | 125 175 | (-) 39449 | 0.012911 |
| 3 1 1 2 | 2 20 5 1 | 126 175 | (-) 39450 | 0.009145 |
| 3 1 1 2 | 1 25 5 1 | 125 180 | (-) 40579 | 0.006432 |
| 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.027827 |
| 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | -0.016960 |
| 4 1 1 1 | 1 44 5 3 | 65 154 | (-) 72867 | 0.020057 |
| 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | -0.017730 |
| 4 1 1 1 | 4 44 5 3 | 68 154 | (-) 72870 | -0.008293 |
| 4 1 1 1 | 5 44 5 3 | 69 154 | (-) 72871 | 0.013047 |
| 4 1 1 1 | 6 44 5 3 | 70 154 | (-) 72872 | 0.017351 |
| 4 1 1 1 | 12 44 5 3 | 76 154 | (-) 72878 | 0.006589 |
| 4 1 1 1 | 7 45 1 3 | 7 155 | (-) 72951 | -0.009242 |
| 4 1 1 1 | 8 45 1 3 | 8 155 | (-) 72952 | -0.013858 |
| 4 1 1 1 | 10 45 1 3 | 10 155 | (-) 72954 | -0.007635 |
| 4 1 1 1 | 6 27 1 4 | 6 192 | (-) 78204 | -0.006871 |
| 4 1 1 1 | 11 27 1 4 | 11 192 | (+) 78209 | 0.008552 |
| 4 1 1 1 | 11 27 1 4 | 11 192 | (-) 78209 | -0.010451 |
| 4 1 1 1 | 11 27 4 4 | 59 192 | (+) 78257 | 0.013686 |
| 4 1 1 1 | 11 27 4 4 | 59 192 | (-) 78257 | -0.014775 |
| 4 1 1 1 | 12 27 4 4 | 60 192 | (+) 78258 | 0.009362 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | 0.013584 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | -0.009814 |
| 4 1 1 1 | 14 27 4 4 | 62 192 | (-) 78260 | -0.007599 |
| 4 1 1 1 | 15 27 4 4 | 63 192 | (+) 78261 | -0.011295 |
| 4 1 1 1 | 15 27 4 4 | 63 192 | (-) 78261 | 0.011297 |
| 4 1 1 1 | 16 27 4 4 | 64 192 | (+) 78262 | 0.009997 |
| 4 1 1 1 | 16 27 4 4 | 64 192 | (-) 78262 | -0.006849 |
| 4 1 1 1 | 2 27 5 4 | 66 192 | (+) 78264 | 0.009929 |
| 4 1 1 1 | 2 27 5 4 | 66 192 | (-) 78264 | -0.007844 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.017456 |
| 4 1 1 1 | 4 28 1 4 | 4 193 | (-) 78344 | 0.012381 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | (+) 78345 | -0.008515 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | (-) 78345 | 0.011448 |
| 4 1 1 1 | 7 28 1 4 | 7 193 | (+) 78347 | 0.006596 |
| 4 1 1 1 | 7 28 1 4 | 7 193 | (-) 78347 | -0.008950 |
| 4 1 1 1 | 8 28 1 4 | 8 193 | (+) 78348 | -0.005782 |
| 4 1 1 1 | 8 28 1 4 | 8 193 | (-) 78348 | 0.006379 |
| 4 1 1 1 | 16 29 4 4 | 64 194 | (-) 78546 | -0.006764 |
| 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | 0.012529 |
| 4 1 1 1 | 10 30 2 4 | 26 195 | (-) 78650 | 0.009675 |
| 4 1 1 1 | 11 30 2 4 | 27 195 | (-) 78651 | 0.007914 |
| 4 1 1 1 | 13 30 2 4 | 29 195 | (-) 78653 | -0.006489 |
| 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | 0.010734 |
| 4 1 1 1 | 9 30 4 4 | 57 195 | (-) 78681 | 0.009521 |
| 4 1 1 1 | 10 30 4 4 | 58 195 | (-) 78682 | 0.006398 |
| 4 1 1 1 | 1 46 1 5 | 1 266 | (-) 88707 | 0.007599 |
| 4 1 1 1 | 2 46 1 5 | 2 266 | (+) 88708 | -0.011295 |
| 4 1 1 1 | 2 46 1 5 | 2 266 | (-) 88708 | 0.011297 |
| 4 1 1 1 | 3 46 1 5 | 3 266 | (+) 88709 | 0.009997 |
| 4 1 1 1 | 3 46 1 5 | 3 266 | (-) 88709 | -0.006849 |
| 4 1 1 1 | 5 46 1 5 | 5 266 | (+) 88711 | 0.009929 |
| 4 1 1 1 | 5 46 1 5 | 5 266 | (-) 88711 | -0.007844 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.017456 |
| 4 1 1 1 | 6 46 4 5 | 54 266 | (-) 88760 | 0.012381 |
| 4 1 1 1 | 7 46 4 5 | 55 266 | (-) 88761 | 0.011448 |
| 4 1 1 1 | 9 46 4 5 | 57 266 | (-) 88763 | -0.008950 |
| 4 1 1 1 | 10 46 4 5 | 58 266 | (-) 88764 | 0.006379 |
| 4 1 1 1 | 3 48 1 5 | 3 268 | (-) 88993 | -0.006764 |
| 4 1 1 1 | 3 48 4 5 | 51 268 | (+) 89041 | 0.012913 |
| 4 1 1 1 | 3 48 4 5 | 51 268 | (-) 89041 | -0.017261 |
| 4 1 1 1 | 5 48 4 5 | 53 268 | (+) 89043 | 0.009606 |
| 4 1 1 1 | 5 48 4 5 | 53 268 | (-) 89043 | -0.008484 |
| 4 1 1 1 | 6 48 4 5 | 54 268 | (-) 89044 | 0.005995 |
| 4 1 1 1 | 7 48 4 5 | 55 268 | (+) 89045 | -0.008569 |
| 4 1 1 1 | 7 48 4 5 | 55 268 | (-) 89045 | 0.010385 |
| 4 1 1 1 | 10 48 4 5 | 58 268 | (+) 89048 | 0.007258 |
| 4 1 1 1 | 10 48 4 5 | 58 268 | (-) 89048 | -0.005730 |
| 4 1 1 1 | 1 51 2 5 | 17 271 | (+) 89433 | 0.008515 |
| 3 1 2 1 | 7 45 1 5 | 87 265 | (-) 88651 | -0.006871 |
| 3 1 2 1 | 12 45 1 5 | 92 265 | (+) 88656 | 0.008552 |
| 3 1 2 1 | 12 45 1 5 | 92 265 | (-) 88656 | -0.010451 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.021106 |
| 3 1 2 1 | 5 46 1 5 | 85 266 | (-) 88791 | 0.014175 |
| 3 1 2 1 | 6 46 1 5 | 86 266 | (-) 88792 | 0.014121 |
| 3 1 2 1 | 8 46 1 5 | 88 266 | (-) 88794 | -0.011852 |
| 3 1 2 1 | 9 46 1 5 | 89 266 | (-) 88795 | 0.007877 |
| 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | 0.010734 |
| 3 1 2 1 | 27 48 1 5 | 107 268 | (-) 89097 | 0.009521 |
| 3 1 2 1 | 28 48 1 5 | 108 268 | (-) 89098 | 0.006398 |
| 2 1 3 1 | 7 44 1 3 | 118 154 | (-) 72920 | -0.009242 |
| 2 1 3 1 | 8 44 1 3 | 119 154 | (-) 72921 | -0.013858 |
| 2 1 3 1 | 10 44 1 3 | 121 154 | (-) 72923 | -0.007635 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.021106 |
| 2 1 3 1 | 4 27 1 4 | 115 192 | (-) 78313 | 0.014175 |
| 2 1 3 1 | 5 27 1 4 | 116 192 | (-) 78314 | 0.014121 |
| 2 1 3 1 | 7 27 1 4 | 118 192 | (-) 78316 | -0.011852 |
| 2 1 3 1 | 8 27 1 4 | 119 192 | (-) 78317 | 0.007877 |
| 2 1 3 1 | 1 29 1 4 | 112 194 | (+) 78594 | 0.012913 |
| 2 1 3 1 | 1 29 1 4 | 112 194 | (-) 78594 | -0.017261 |
| 2 1 3 1 | 3 29 1 4 | 114 194 | (+) 78596 | 0.009606 |
| 2 1 3 1 | 3 29 1 4 | 114 194 | (-) 78596 | -0.008484 |
| 2 1 3 1 | 4 29 1 4 | 115 194 | (-) 78597 | -0.005995 |
| 2 1 3 1 | 5 29 1 4 | 116 194 | (+) 78598 | -0.008569 |
| 2 1 3 1 | 5 29 1 4 | 116 194 | (-) 78598 | 0.010385 |
| 2 1 3 1 | 8 29 1 4 | 119 194 | (+) 78601 | 0.007258 |
| 2 1 3 1 | 8 29 1 4 | 119 194 | (-) 78601 | -0.005730 |
| 2 1 3 1 | 29 45 1 5 | 140 265 | (+) 88704 | 0.013686 |
| 2 1 3 1 | 29 45 1 5 | 140 265 | (-) 88704 | -0.014775 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | (+) 88705 | 0.009362 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | 0.013584 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | -0.009814 |
| 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | 0.012529 |
| 2 1 3 1 | 27 48 1 5 | 138 268 | (-) 89128 | 0.009675 |
| 2 1 3 1 | 28 48 1 5 | 139 268 | (-) 89129 | 0.007914 |
| 2 1 3 1 | 30 48 1 5 | 141 268 | (-) 89131 | -0.006489 |
| 2 1 3 1 | 12 55 1 5 | 123 275 | (+) 90107 | -0.006596 |
| 4 2 1 2 | 2 3 3 1 | 34 278 | (+) 90444 | 0.005782 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.197939
Printed all double excitations greater than 0.005728
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.413081
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.413884 11.262359
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.413884
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.413877 11.262164
Converged root to diff. 0.000007 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -124.187877908126850
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2622 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.3202 %
Double Excitation Contribution (+/-): 1.0593 % / 78.6205 %
||T1||/||T2|| : 0.5050
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 | | 0.270165 |
| 2 3 | 2 1 | 113 | | 0.160393 |
| 3 2 | 1 1 | 81 | | -0.270165 |
| 3 2 | 2 1 | 82 | | -0.160393 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.581487 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.412015 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.412015 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | (-) 28376 | 0.247537 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.090156
Printed all double excitations greater than 0.178527
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -124.1581438539
Total MP2 energy: -124.5768352786
Total CC2 energy: -124.5813231878
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3203902 | 8.71826 | 70317.527 | 97.22 |
| ^1A1 | 2 | 0.3574813 | 9.72756 | 78458.068 | 97.39 |
| ^1A1 | 3 | 0.5179762 | 14.09485 | 113682.628 | 96.60 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2875630 | 7.82499 | 63112.784 | 99.44 |
| ^3A1 | 2 | 0.3260378 | 8.87194 | 71557.019 | 99.54 |
| ^3A1 | 3 | 0.4699427 | 12.78779 | 103140.501 | 98.58 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2467758 | 6.71511 | 54161.032 | 97.07 |
| ^1B1 | 2 | 0.3831114 | 10.42499 | 84083.222 | 96.91 |
| ^1B1 | 3 | 0.5781314 | 15.73176 | 126885.175 | 96.39 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1405241 | 3.82385 | 30841.468 | 99.69 |
| ^3B1 | 2 | 0.3671883 | 9.99170 | 80588.506 | 99.36 |
| ^3B1 | 3 | 0.5665130 | 15.41560 | 124335.238 | 99.20 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2467758 | 6.71511 | 54161.032 | 97.07 |
| ^1B2 | 2 | 0.3831114 | 10.42499 | 84083.222 | 96.91 |
| ^1B2 | 3 | 0.5781314 | 15.73176 | 126885.175 | 96.39 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1405241 | 3.82385 | 30841.468 | 99.69 |
| ^3B2 | 2 | 0.3671883 | 9.99170 | 80588.506 | 99.36 |
| ^3B2 | 3 | 0.5665130 | 15.41560 | 124335.238 | 99.20 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5013132 | 13.64143 | 110025.533 | 94.52 |
| ^1A2 | 2 | 0.5014338 | 13.64471 | 110051.999 | 93.87 |
| ^1A2 | 3 | 0.5054482 | 13.75394 | 110933.050 | 95.69 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4809244 | 13.08662 | 105550.708 | 98.70 |
| ^3A2 | 2 | 0.5006185 | 13.62252 | 109873.050 | 98.04 |
| ^3A2 | 3 | 0.5030485 | 13.68865 | 110406.391 | 99.01 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.2609329571
2 ^1A1 -124.2238419249
3 ^1A1 -124.0633470160
1 ^3A1 -124.2937601844
2 ^3A1 -124.2552854172
3 ^3A1 -124.1113804809
1 ^1B1 -124.3345473680
2 ^1B1 -124.1982118336
3 ^1B1 -124.0031917872
1 ^3B1 -124.4407991182
2 ^3B1 -124.2141349318
3 ^3B1 -124.0148101530
1 ^1B2 -124.3345473680
2 ^1B2 -124.1982118336
3 ^1B2 -124.0031917872
1 ^3B2 -124.4407991182
2 ^3B2 -124.2141349318
3 ^3B2 -124.0148101530
1 ^1A2 -124.0800099682
2 ^1A2 -124.0798893797
3 ^1A2 -124.0758750177
1 ^3A2 -124.1003987715
2 ^3A2 -124.0807047319
3 ^3A2 -124.0782746499
Total SCF energy: -124.1581438539
Total RSTAR energy: -124.5813231878
Total CCSD energy: -124.5883015966
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3222613 | 8.76918 | 70728.189 | 95.42 |
| ^1A1 | 2 | 0.3565649 | 9.70262 | 78256.944 | 94.49 |
| ^1A1 | 3 | 0.5076510 | 13.81389 | 111416.517 | 56.09 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2917238 | 7.93821 | 64025.966 | 99.08 |
| ^3A1 | 2 | 0.3301073 | 8.98268 | 72450.185 | 99.17 |
| ^3A1 | 3 | 0.4724902 | 12.85711 | 103699.622 | 98.41 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2467808 | 6.71525 | 54162.133 | 94.94 |
| ^1B1 | 2 | 0.3835553 | 10.43707 | 84180.665 | 93.90 |
| ^1B1 | 3 | 0.5665978 | 15.41791 | 124353.835 | 77.86 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1448725 | 3.94218 | 31795.832 | 99.49 |
| ^3B1 | 2 | 0.3693464 | 10.05043 | 81062.161 | 98.87 |
| ^3B1 | 3 | 0.5676118 | 15.44550 | 124576.387 | 98.44 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2467808 | 6.71525 | 54162.133 | 94.94 |
| ^1B2 | 2 | 0.3835553 | 10.43707 | 84180.665 | 93.90 |
| ^1B2 | 3 | 0.5665978 | 15.41791 | 124353.835 | 77.86 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1448725 | 3.94218 | 31795.832 | 99.49 |
| ^3B2 | 2 | 0.3693464 | 10.05043 | 81062.161 | 98.87 |
| ^3B2 | 3 | 0.5676118 | 15.44550 | 124576.387 | 98.44 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4416756 | 12.01860 | 96936.586 | 39.23 |
| ^1A2 | 2 | 0.5071715 | 13.80084 | 111311.266 | 94.04 |
| ^1A2 | 3 | 0.5092848 | 13.85834 | 111775.097 | 94.08 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4516420 | 12.28981 | 99123.970 | 43.10 |
| ^3A2 | 2 | 0.4844718 | 13.18315 | 106329.259 | 98.56 |
| ^3A2 | 3 | 0.5036489 | 13.70498 | 110538.162 | 98.32 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.2660402527
2 ^1A1 -124.2317367215
3 ^1A1 -124.0806505869
1 ^3A1 -124.2965778282
2 ^3A1 -124.2581942624
3 ^3A1 -124.1158113473
1 ^1B1 -124.3415207601
2 ^1B1 -124.2047462625
3 ^1B1 -124.0217038304
1 ^3B1 -124.4434291258
2 ^3B1 -124.2189552100
3 ^3B1 -124.0206898095
1 ^1B2 -124.3415207601
2 ^1B2 -124.2047462625
3 ^1B2 -124.0217038304
1 ^3B2 -124.4434291258
2 ^3B2 -124.2189552100
3 ^3B2 -124.0206898095
1 ^1A2 -124.1466260104
2 ^1A2 -124.0811301462
3 ^1A2 -124.0790167791
1 ^3A2 -124.1366595541
2 ^3A2 -124.1038298424
3 ^3A2 -124.0846526676
Total SCF energy: -124.1581438539
Total RSTAR energy: -124.5883015966
Total CC3 energy: -124.6017548320
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3163915 | 8.60945 | 69439.913 | 94.46 |
| ^1A1 | 2 | 0.3532651 | 9.61283 | 77532.722 | 93.41 |
| ^1A1 | 3 | 0.4777577 | 13.00045 | 104855.688 | 20.30 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2869943 | 7.80951 | 62987.966 | 98.85 |
| ^3A1 | 2 | 0.3279170 | 8.92307 | 71969.455 | 99.03 |
| ^3A1 | 3 | 0.4698316 | 12.78477 | 103116.126 | 97.73 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2446242 | 6.65656 | 53688.800 | 94.22 |
| ^1B1 | 2 | 0.3800802 | 10.34251 | 83417.952 | 92.75 |
| ^1B1 | 3 | 0.5504657 | 14.97893 | 120813.250 | 50.91 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1453432 | 3.95499 | 31899.138 | 99.40 |
| ^3B1 | 2 | 0.3658416 | 9.95506 | 80292.948 | 98.64 |
| ^3B1 | 3 | 0.5575186 | 15.17085 | 122361.186 | 63.47 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2446242 | 6.65656 | 53688.800 | 94.22 |
| ^1B2 | 2 | 0.3800802 | 10.34251 | 83417.952 | 92.75 |
| ^1B2 | 3 | 0.5504657 | 14.97893 | 120813.250 | 50.91 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1453432 | 3.95499 | 31899.138 | 99.40 |
| ^3B2 | 2 | 0.3658416 | 9.95506 | 80292.948 | 98.64 |
| ^3B2 | 3 | 0.5575186 | 15.17085 | 122361.186 | 63.47 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4142723 | 11.27292 | 90922.257 | 25.09 |
| ^1A2 | 2 | 0.5016428 | 13.65040 | 110097.878 | 91.09 |
| ^1A2 | 3 | 0.5045425 | 13.72930 | 110734.283 | 91.43 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4138769 | 11.26216 | 90835.484 | 20.32 |
| ^3A2 | 2 | 0.4807895 | 13.08295 | 105521.107 | 97.95 |
| ^3A2 | 3 | 0.5003225 | 13.61447 | 109808.105 | 97.73 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.2853633050
2 ^1A1 -124.2484897532
3 ^1A1 -124.1239971601
1 ^3A1 -124.3147605391
2 ^3A1 -124.2738378641
3 ^3A1 -124.1319231881
1 ^1B1 -124.3571306570
2 ^1B1 -124.2216746723
3 ^1B1 -124.0512891553
1 ^3B1 -124.4564116640
2 ^3B1 -124.2359132393
3 ^3B1 -124.0442362398
1 ^1B2 -124.3571306570
2 ^1B2 -124.2216746723
3 ^1B2 -124.0512891553
1 ^3B2 -124.4564116640
2 ^3B2 -124.2359132393
3 ^3B2 -124.0442362398
1 ^1A2 -124.1874825414
2 ^1A2 -124.1001119839
3 ^1A2 -124.0972123090
1 ^3A2 -124.1878779081
2 ^3A2 -124.1209652889
3 ^3A2 -124.1014322888
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 114312.169 28958.278
Date and time (Linux) : Wed Jan 22 17:45:07 2020
Host name : nazare014.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 31 hours 45 minutes 18 seconds
Total wall time used in DALTON: 8 hours 2 minutes 41 seconds
Date and time (Linux) : Wed Jan 22 17:45:07 2020
Host name : nazare014.cluster
Reference in New Issue Copy Permalink