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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 09:43:58 2020
Host name : nazare086.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 2.800
*******************************************************************
*********** 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 1.02727119 Isotope 1
5 : 0.00000000 0.00000000 -1.77272881 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 -1.7727288069
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.0272711931
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 : 1.481696 0.000000
Max interatomic separation is 1.4817 Angstrom ( 2.8000 Bohr)
between atoms 2 and 1, "F " and "B ".
Min YX interatomic separation is 1.4817 Angstrom ( 2.8000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F B 1.481696
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 15.302504 0.000000 1.000000 0.000000
IC 15.302504 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 33025.90 MHz ( 1.101626 cm-1)
@ Nuclear repulsion energy : 16.071428571429 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 0.38179670 0.97043036 3.23700726
Time used in DERHAM is 0.13 seconds
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 11673137 ( 24.0% )
HERMIT - Megabytes written: 133.668
Time used in TWOINT is 4.65 seconds
Total CPU time used in HERMIT: 4.99 seconds
Total wall time used in HERMIT: 1.26 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
-26.383811 -7.698520 -1.682706 -0.799835 -0.414014
-0.206214
Huckel EWMO eigenvalues for symmetry : 2
-0.754423 -0.285477
Huckel EWMO eigenvalues for symmetry : 3
-0.754423 -0.285477
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Jan 22 09:44:00 2020
Host name : nazare086.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 14
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 140 | 60 32 32 16
@ Number of basis functions 140 | 60 32 32 16
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 7 | 5 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 14 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 1.21 seconds
WALL time used in FORMSUP is 1.00 seconds
@ 1 -124.002969173 1.68D+00 -1.24D+02 5 1 1 0
Virial theorem: -V/T = 1.992676
@ MULPOP B 0.54; F -0.54;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -124.115189004 5.20D-01 -1.12D-01 5 1 1 0
Virial theorem: -V/T = 2.008587
@ MULPOP B 0.34; F -0.34;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -124.127699802 2.11D-01 -1.25D-02 5 1 1 0
Virial theorem: -V/T = 2.000317
@ MULPOP B 0.37; F -0.37;
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 4 -124.130330091 5.49D-02 -2.63D-03 5 1 1 0
Virial theorem: -V/T = 2.002998
@ MULPOP B 0.35; F -0.35;
4 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 5 -124.130803645 1.94D-02 -4.74D-04 5 1 1 0
Virial theorem: -V/T = 2.002760
@ MULPOP B 0.36; F -0.36;
5 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 6 -124.130880768 4.16D-03 -7.71D-05 5 1 1 0
Virial theorem: -V/T = 2.002759
@ MULPOP B 0.36; F -0.36;
-----------------------------------------------------------------------------
@ 7 -124.130883598 5.08D-04 -2.83D-06 5 1 1 0
Virial theorem: -V/T = 2.002776
@ MULPOP B 0.36; F -0.36;
-----------------------------------------------------------------------------
@ 8 -124.130883648 6.80D-05 -4.96D-08 5 1 1 0
Virial theorem: -V/T = 2.002775
@ MULPOP B 0.36; F -0.36;
-----------------------------------------------------------------------------
@ 9 -124.130883649 6.23D-06 -6.90D-10 5 1 1 0
Virial theorem: -V/T = 2.002775
@ MULPOP B 0.36; F -0.36;
-----------------------------------------------------------------------------
@ 10 -124.130883649 8.32D-07 -4.06D-12 5 1 1 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -124.130883648635 8.32D-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 -26.32083374 -7.75962086 -1.59568033 -0.76263336 -0.43374256
0.11976003 0.13851530 0.34549386 0.36688555 0.43070983
0.49041455 0.63270964 0.74408092 1.06693644 1.07838910
1.14084566 1.17300788 1.26966851 1.51902965 1.82256658
1.82848718 2.16935836 2.30246925 2.39388153 2.56474095
2 B1 -0.66896886 0.05363604 0.20876686 0.43448841 0.65102544
0.73106532 1.11123363 1.20186514 1.40119496 1.51642196
2.18237275 2.42789345 2.46241954 3.35341666 3.83198648
3.90844342 4.03324538 4.10483324 4.59923947 4.97269571
5.32351577
3 B2 -0.66896886 0.05363604 0.20876686 0.43448841 0.65102544
0.73106532 1.11123363 1.20186514 1.40119496 1.51642196
2.18237275 2.42789345 2.46241954 3.35341666 3.83198648
3.90844342 4.03324538 4.10483324 4.59923947 4.97269571
5.32351577
4 A2 0.36688555 1.06693644 1.17300788 1.82256658 2.39388153
3.36827471 3.44441323 3.93057735 4.97072478 5.08149830
5.50260553 11.95431705 12.05520314 14.98369904 15.43764477
31.43787709
E(LUMO) : 0.05363604 au (symmetry 2)
- E(HOMO) : -0.43374256 au (symmetry 1)
------------------------------------------
gap : 0.48737860 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 2.458 1.316
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -124.130883648635
@ Nuclear repulsion: 16.071428571429
@ Electronic energy: -140.202312220063
@ Final gradient norm: 0.000000831961
Date and time (Linux) : Wed Jan 22 09:44:02 2020
Host name : nazare086.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 0.9992 -0.0076 0.0047 -0.0030 -0.1360 0.0796
2 B :s 0.0002 -0.0049 0.1328 -0.4866 -0.8251 -0.8190 0.6451
3 B :s -0.0001 -0.0085 0.0029 -0.0695 0.0537 -4.1376 2.3713
4 B :s -0.0000 0.0150 -0.0423 0.1745 -0.1141 4.3215 -3.1777
5 B :s 0.0000 0.0014 -0.0251 0.1461 -0.1309 7.7841 -3.4174
6 B :pz 0.0001 0.0327 0.1290 -0.2776 0.5053 0.2662 0.1287
7 B :pz -0.0002 -0.0187 -0.0022 -0.0198 -0.0139 0.2203 0.6524
8 B :pz 0.0003 -0.0201 -0.0601 0.1677 -0.0411 -1.3986 -3.1364
9 B :pz -0.0000 -0.0082 -0.0284 0.0793 -0.0818 0.5517 1.5943
10 B :dxx -0.0000 0.0008 -0.0018 0.0046 -0.0042 0.1734 -0.1013
11 B :dyy -0.0000 0.0008 -0.0018 0.0046 -0.0042 0.1734 -0.1013
12 B :dzz 0.0000 0.0008 0.0054 -0.0034 0.0021 0.1857 -0.1035
13 B :dxx 0.0000 -0.0029 -0.0032 -0.0097 0.0121 -1.3734 0.8206
14 B :dyy 0.0000 -0.0029 -0.0032 -0.0097 0.0121 -1.3734 0.8206
15 B :dzz -0.0002 -0.0045 0.0046 -0.0441 0.0369 -1.4810 0.7917
16 B :dxx -0.0000 -0.0005 -0.0030 -0.0090 0.0116 -1.4509 0.7453
17 B :dyy -0.0000 -0.0005 -0.0030 -0.0090 0.0116 -1.4509 0.7453
18 B :dzz 0.0000 -0.0008 0.0010 -0.0017 0.0225 -1.6455 0.6699
19 B :fxxz -0.0000 0.0009 -0.0004 0.0003 -0.0004 0.0035 0.0153
20 B :fyyz -0.0000 0.0009 -0.0004 0.0003 -0.0004 0.0035 0.0153
21 B :fzzz -0.0000 0.0007 0.0021 -0.0026 0.0007 0.0028 0.0158
22 B :fxxz -0.0000 0.0007 0.0009 -0.0074 -0.0022 0.1183 0.3078
23 B :fyyz -0.0000 0.0007 0.0009 -0.0074 -0.0022 0.1183 0.3078
24 B :fzzz -0.0001 0.0004 0.0033 -0.0106 -0.0012 0.0798 0.2994
25 B :g500 -0.0000 0.0001 -0.0000 0.0005 -0.0007 0.0561 -0.0341
26 B :g500 -0.0000 0.0003 -0.0001 0.0010 -0.0015 0.1122 -0.0683
27 B :g500 0.0000 0.0004 -0.0000 0.0023 -0.0018 0.1196 -0.0670
28 B :g500 -0.0000 0.0001 -0.0000 0.0005 -0.0007 0.0561 -0.0341
29 B :g500 0.0000 0.0004 -0.0000 0.0023 -0.0018 0.1196 -0.0670
30 B :g500 0.0000 0.0002 0.0006 0.0013 -0.0010 0.0603 -0.0328
31 F :s 1.0017 0.0000 -0.0082 0.0001 0.0002 -0.0028 -0.0083
32 F :s 0.0067 0.0010 0.9281 0.1906 0.0696 -0.1286 -0.1629
33 F :s -0.0000 -0.0006 0.0058 0.0146 -0.0039 0.0043 0.0622
34 F :s -0.0023 0.0009 -0.0048 -0.0020 0.0087 -0.1101 -0.0394
35 F :s -0.0030 0.0034 -0.0180 0.0322 0.0314 0.5187 -0.2588
36 F :pz -0.0046 -0.0014 -0.0590 0.8168 -0.3041 -0.0238 0.1156
37 F :pz 0.0025 0.0018 0.0003 0.0022 0.0000 -0.0381 -0.0624
38 F :pz 0.0020 -0.0056 -0.0085 -0.0391 0.0058 0.2028 0.2567
39 F :pz 0.0011 -0.0006 0.0072 -0.0039 -0.0260 -0.4027 -0.1654
46 F :dxx 0.0002 -0.0004 0.0040 0.0090 -0.0031 -0.0203 0.0429
47 F :dyy 0.0002 -0.0004 0.0040 0.0090 -0.0031 -0.0203 0.0429
48 F :dzz 0.0003 0.0009 0.0092 -0.0050 0.0010 0.0102 0.0372
52 F :fxxz -0.0000 0.0006 0.0005 0.0034 -0.0008 -0.0232 -0.0240
53 F :fyyz -0.0000 0.0006 0.0005 0.0034 -0.0008 -0.0232 -0.0240
54 F :fzzz -0.0001 0.0003 -0.0006 0.0061 -0.0019 -0.0247 -0.0253
Orbital 8 9 10 11 12 13 14
1 B :s 0.0865 0.0000 0.1167 0.3040 0.0413 0.0244 -0.0000
2 B :s 0.5190 0.0000 0.1225 0.7965 0.1321 0.3505 -0.0000
3 B :s 2.9136 -0.0000 4.6081 10.0104 1.0868 0.9966 -0.0000
4 B :s -4.5482 0.0000 -10.9943 -14.2778 -1.0431 -4.3178 -0.0000
5 B :s -3.3784 -0.0000 -1.5273 -10.1141 -1.6802 1.7247 0.0000
6 B :pz 0.4760 -0.0000 -0.5090 0.1486 0.9713 1.0534 0.0000
7 B :pz -0.8724 0.0000 0.8667 -0.3153 2.5636 1.2431 -0.0000
8 B :pz 3.6022 -0.0000 -6.5879 2.5935 -10.3664 -7.1314 0.0000
9 B :pz -1.4008 0.0000 0.9274 0.0588 0.4872 1.0979 -0.0000
10 B :dxx -0.0960 -0.1310 -0.1863 -0.4329 -0.0005 -0.1188 0.3458
11 B :dyy -0.0960 0.1310 -0.1863 -0.4329 -0.0005 -0.1188 -0.3458
12 B :dzz -0.1537 -0.0000 -0.1446 -0.4187 -0.2014 0.1821 0.0000
13 B :dxx 0.8746 0.7503 1.5347 3.4063 0.0508 0.8612 -2.4100
14 B :dyy 0.8746 -0.7503 1.5347 3.4063 0.0508 0.8612 2.4100
15 B :dzz 1.0448 0.0000 1.1826 3.4071 1.3985 -1.0939 -0.0000
16 B :dxx 1.0614 -0.6627 1.0729 2.7235 0.5552 -0.3866 0.5752
17 B :dyy 1.0614 0.6627 1.0729 2.7235 0.5552 -0.3866 -0.5752
18 B :dzz 0.2347 0.0000 -0.5928 3.8031 -0.3574 0.0343 -0.0000
19 B :fxxz -0.0225 0.0006 0.0021 0.0027 0.0498 0.0205 0.0095
20 B :fyyz -0.0225 -0.0006 0.0021 0.0027 0.0498 0.0205 -0.0095
21 B :fzzz -0.0283 0.0000 0.0043 0.0018 0.0611 0.0129 -0.0000
22 B :fxxz -0.3610 -0.0079 0.4682 -0.1716 1.1111 0.6119 -0.1012
23 B :fyyz -0.3610 0.0079 0.4682 -0.1716 1.1111 0.6119 0.1012
24 B :fzzz -0.4699 0.0000 0.2093 -0.0391 1.2023 0.4363 -0.0000
25 B :g500 -0.0298 -0.0629 -0.0610 -0.1425 0.0091 -0.0537 0.1828
26 B :g500 -0.0597 0.0000 -0.1219 -0.2851 0.0182 -0.1073 0.0000
27 B :g500 -0.0797 -0.0627 -0.1019 -0.2794 -0.0849 0.0413 0.1825
28 B :g500 -0.0298 0.0629 -0.0610 -0.1425 0.0091 -0.0537 -0.1828
29 B :g500 -0.0797 0.0627 -0.1019 -0.2794 -0.0849 0.0413 -0.1825
30 B :g500 -0.0590 -0.0000 -0.0632 -0.1264 -0.0817 0.0792 0.0000
31 F :s 0.0122 -0.0000 0.0188 -0.0221 0.0200 -0.0324 0.0000
32 F :s -0.0591 -0.0000 0.3527 -0.1801 0.0542 -0.0847 0.0000
33 F :s -0.1351 0.0000 -0.2381 0.2652 -0.2634 0.3170 0.0000
34 F :s -0.1120 0.0000 -0.7085 0.5079 -0.3190 -0.2478 -0.0000
35 F :s 1.5967 -0.0000 6.5058 -4.4538 1.9631 0.9734 0.0000
36 F :pz 0.3538 0.0000 -0.1900 -0.0594 -0.0139 0.4804 -0.0000
37 F :pz 0.1538 -0.0000 0.0089 -0.0388 0.0107 -0.3494 0.0000
38 F :pz -0.5864 0.0000 0.1141 0.0857 -0.2708 1.7232 -0.0000
39 F :pz -0.1378 0.0000 -2.5739 0.9853 1.0701 -2.5320 -0.0000
40 F :dxx -0.0047 -0.0007 -0.0044 0.0076 -0.0099 0.0119 -0.0014
41 F :dyy -0.0047 0.0007 -0.0044 0.0076 -0.0099 0.0119 0.0014
42 F :dzz -0.0052 0.0000 -0.0079 0.0076 -0.0016 0.0102 -0.0000
43 F :dxx -0.0108 -0.0015 -0.0186 0.0216 -0.0183 0.0182 -0.0040
44 F :dyy -0.0108 0.0015 -0.0186 0.0216 -0.0183 0.0182 0.0040
45 F :dzz -0.0066 -0.0000 -0.0182 0.0166 -0.0236 0.0297 0.0000
46 F :dxx -0.1239 -0.0047 -0.3363 0.3096 -0.2145 0.1278 -0.0403
47 F :dyy -0.1239 0.0047 -0.3363 0.3096 -0.2145 0.1278 0.0403
48 F :dzz -0.0496 -0.0000 -0.1424 0.1808 -0.3055 0.3075 0.0000
49 F :fxxz 0.0003 -0.0001 -0.0059 0.0026 0.0059 -0.0109 0.0010
50 F :fyyz 0.0003 0.0001 -0.0059 0.0026 0.0059 -0.0109 -0.0010
51 F :fzzz 0.0008 -0.0000 -0.0040 0.0013 0.0057 -0.0101 0.0000
52 F :fxxz 0.0568 0.0014 -0.0223 -0.0027 0.0455 -0.1846 -0.0016
53 F :fyyz 0.0568 -0.0014 -0.0223 -0.0027 0.0455 -0.1846 0.0016
54 F :fzzz 0.0516 -0.0000 -0.0386 0.0056 0.0399 -0.1902 0.0000
Orbital 15
1 B :s -0.3794
2 B :s -2.1695
3 B :s -12.6132
4 B :s 28.1333
5 B :s 3.8433
6 B :pz -0.1985
7 B :pz -0.7970
8 B :pz 8.0130
9 B :pz 0.0482
10 B :dxx 0.5462
11 B :dyy 0.5462
12 B :dzz 0.3669
13 B :dxx -4.4004
14 B :dyy -4.4004
15 B :dzz -3.2632
16 B :dxx -1.8223
17 B :dyy -1.8223
18 B :dzz 0.0612
22 B :fxxz -0.3596
23 B :fyyz -0.3596
24 B :fzzz -0.0465
25 B :g500 0.1831
26 B :g500 0.3662
27 B :g500 0.2905
28 B :g500 0.1831
29 B :g500 0.2905
30 B :g500 0.1319
31 F :s -0.1160
32 F :s -0.1070
33 F :s 1.5368
34 F :s 2.3856
35 F :s -17.4611
37 F :pz -0.1784
38 F :pz 0.6958
39 F :pz 3.9339
40 F :dxx 0.0442
41 F :dyy 0.0442
42 F :dzz 0.0476
43 F :dxx 0.1159
44 F :dyy 0.1159
45 F :dzz 0.1061
46 F :dxx 1.5417
47 F :dyy 1.5417
48 F :dzz 1.2854
52 F :fxxz -0.0670
53 F :fyyz -0.0670
54 F :fzzz -0.0494
55 F :g500 0.0147
56 F :g500 0.0294
57 F :g500 0.0330
58 F :g500 0.0147
59 F :g500 0.0330
60 F :g500 0.0186
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :px -0.1585 -0.6643 -0.5961 -0.1414 1.3633 -0.1356 -0.0665
2 B :px -0.0029 -0.1821 0.9331 0.0622 2.5018 -0.4091 0.0001
3 B :px 0.0554 0.9527 -4.5410 -0.2870 -11.0561 1.9979 0.0082
4 B :px 0.0192 -0.7200 1.8793 -0.0291 1.1472 0.2930 -0.1173
5 B :dxz -0.0071 0.0125 0.0116 -0.3003 -0.0280 -0.0753 -0.6850
6 B :dxz -0.0215 -0.0644 -0.0869 1.7534 0.2287 0.5516 4.8235
7 B :dxz -0.0169 0.0320 0.0651 -1.6115 -0.1317 0.8556 -1.3795
8 B :fxxx -0.0001 -0.0067 0.0230 -0.0001 0.0563 -0.0037 -0.0022
9 B :fxyy -0.0001 -0.0067 0.0230 -0.0001 0.0563 -0.0037 -0.0022
10 B :fxzz -0.0039 -0.0047 0.0234 0.0030 0.0541 -0.0201 0.0004
11 B :fxxx -0.0026 -0.0989 0.4407 0.0232 1.1546 -0.1840 -0.0213
12 B :fxyy -0.0026 -0.0989 0.4407 0.0232 1.1546 -0.1840 -0.0213
13 B :fxzz -0.0110 -0.0955 0.4479 0.0093 1.1779 -0.0677 0.0061
14 B :g500 0.0003 0.0056 0.0065 -0.1454 -0.0171 -0.0434 -0.3613
15 B :g500 0.0003 0.0056 0.0065 -0.1454 -0.0171 -0.0434 -0.3613
16 B :g500 -0.0012 0.0058 0.0071 -0.1451 -0.0143 -0.0402 -0.3650
17 F :px -0.9366 0.2442 0.0772 0.2623 0.0347 0.3787 -0.3283
18 F :px 0.0093 0.0286 -0.0101 -0.0071 -0.0165 -0.8258 0.2606
19 F :px -0.0084 -0.1383 0.0514 0.0642 0.0956 3.7946 -1.1673
20 F :px -0.0175 0.1387 0.0152 0.3749 0.0514 -2.7091 0.8689
23 F :dxz 0.0153 0.0018 0.0192 0.0087 0.0103 0.0445 -0.0550
24 F :fxxx -0.0005 0.0009 -0.0003 -0.0010 -0.0011 -0.0173 0.0030
25 F :fxyy -0.0005 0.0009 -0.0003 -0.0010 -0.0011 -0.0173 0.0030
26 F :fxzz -0.0007 0.0008 -0.0003 -0.0011 -0.0004 -0.0160 0.0036
27 F :fxxx 0.0006 0.0151 -0.0053 -0.0094 -0.0118 -0.3883 0.1076
28 F :fxyy 0.0006 0.0151 -0.0053 -0.0094 -0.0118 -0.3883 0.1076
29 F :fxzz -0.0022 0.0147 -0.0070 -0.0063 -0.0100 -0.3929 0.1149
Orbital 8 9 10 11
1 B :px -0.0000 0.0595 1.1310 0.1270
2 B :px -0.0000 0.2573 -2.1022 0.0833
3 B :px 0.0000 -1.2721 10.0083 -0.0614
4 B :px -0.0000 -0.0294 -1.2434 0.1936
5 B :dxz -0.0000 -0.0421 0.0368 -0.7093
6 B :dxz 0.0000 0.3373 -0.1510 3.5107
7 B :dxz -0.0000 -0.7142 0.0886 0.2161
8 B :fxxx 0.0261 -0.0145 -0.0726 0.0124
9 B :fxyy -0.0783 -0.0145 -0.0726 0.0124
10 B :fxzz -0.0000 0.0816 -0.0761 -0.0508
11 B :fxxx -0.2174 0.3168 -1.4732 -0.0073
12 B :fxyy 0.6523 0.3168 -1.4732 -0.0073
13 B :fxzz -0.0000 -0.8096 -1.4698 0.5271
14 B :g500 -0.0014 -0.0188 0.0128 -0.3234
15 B :g500 0.0043 -0.0188 0.0128 -0.3234
16 B :g500 -0.0000 -0.0563 0.0074 -0.3140
17 F :px -0.0000 0.1470 0.0686 -0.6122
18 F :px 0.0000 -0.2961 -0.0938 -1.4254
19 F :px -0.0000 1.2397 0.3999 6.1552
20 F :px 0.0000 0.7339 -0.2108 -1.7930
21 F :dxz -0.0000 0.0125 0.0035 -0.0002
22 F :dxz 0.0000 0.0025 0.0007 0.1166
23 F :dxz 0.0000 -0.1239 -0.0153 1.1289
24 F :fxxx 0.0000 -0.0015 -0.0004 -0.0294
25 F :fxyy -0.0000 -0.0015 -0.0004 -0.0294
26 F :fxzz 0.0000 -0.0095 -0.0020 -0.0280
27 F :fxxx -0.0008 -0.1288 -0.0384 -0.6723
28 F :fxyy 0.0025 -0.1288 -0.0384 -0.6723
29 F :fxzz 0.0000 -0.0790 -0.0294 -0.6874
30 F :g500 -0.0000 0.0048 0.0012 -0.0208
31 F :g500 0.0001 0.0048 0.0012 -0.0208
32 F :g500 -0.0000 0.0035 0.0011 -0.0213
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :py -0.1585 -0.6643 -0.5961 -0.1414 1.3633 -0.1356 -0.0665
2 B :py -0.0029 -0.1821 0.9331 0.0622 2.5018 -0.4091 0.0001
3 B :py 0.0554 0.9527 -4.5410 -0.2870 -11.0561 1.9979 0.0082
4 B :py 0.0192 -0.7200 1.8793 -0.0291 1.1472 0.2930 -0.1173
5 B :dyz -0.0071 0.0125 0.0116 -0.3003 -0.0280 -0.0753 -0.6850
6 B :dyz -0.0215 -0.0644 -0.0869 1.7534 0.2287 0.5516 4.8235
7 B :dyz -0.0169 0.0320 0.0651 -1.6115 -0.1317 0.8556 -1.3795
8 B :fxxy -0.0001 -0.0067 0.0230 -0.0001 0.0563 -0.0037 -0.0022
9 B :fyyy -0.0001 -0.0067 0.0230 -0.0001 0.0563 -0.0037 -0.0022
10 B :fyzz -0.0039 -0.0047 0.0234 0.0030 0.0541 -0.0201 0.0004
11 B :fxxy -0.0026 -0.0989 0.4407 0.0232 1.1546 -0.1840 -0.0213
12 B :fyyy -0.0026 -0.0989 0.4407 0.0232 1.1546 -0.1840 -0.0213
13 B :fyzz -0.0110 -0.0955 0.4479 0.0093 1.1779 -0.0677 0.0061
14 B :g500 0.0003 0.0056 0.0065 -0.1454 -0.0171 -0.0434 -0.3613
15 B :g500 0.0003 0.0056 0.0065 -0.1454 -0.0171 -0.0434 -0.3613
16 B :g500 -0.0012 0.0058 0.0071 -0.1451 -0.0143 -0.0402 -0.3650
17 F :py -0.9366 0.2442 0.0772 0.2623 0.0347 0.3787 -0.3283
18 F :py 0.0093 0.0286 -0.0101 -0.0071 -0.0165 -0.8258 0.2606
19 F :py -0.0084 -0.1383 0.0514 0.0642 0.0956 3.7946 -1.1673
20 F :py -0.0175 0.1387 0.0152 0.3749 0.0514 -2.7091 0.8689
23 F :dyz 0.0153 0.0018 0.0192 0.0087 0.0103 0.0445 -0.0550
24 F :fxxy -0.0005 0.0009 -0.0003 -0.0010 -0.0011 -0.0173 0.0030
25 F :fyyy -0.0005 0.0009 -0.0003 -0.0010 -0.0011 -0.0173 0.0030
26 F :fyzz -0.0007 0.0008 -0.0003 -0.0011 -0.0004 -0.0160 0.0036
27 F :fxxy 0.0006 0.0151 -0.0053 -0.0094 -0.0118 -0.3883 0.1076
28 F :fyyy 0.0006 0.0151 -0.0053 -0.0094 -0.0118 -0.3883 0.1076
29 F :fyzz -0.0022 0.0147 -0.0070 -0.0063 -0.0100 -0.3929 0.1149
Orbital 8 9 10 11
1 B :py -0.0000 0.0595 1.1310 0.1270
2 B :py -0.0000 0.2573 -2.1022 0.0833
3 B :py 0.0000 -1.2721 10.0083 -0.0614
4 B :py -0.0000 -0.0294 -1.2434 0.1936
5 B :dyz -0.0000 -0.0421 0.0368 -0.7093
6 B :dyz 0.0000 0.3373 -0.1510 3.5107
7 B :dyz -0.0000 -0.7142 0.0886 0.2161
8 B :fxxy -0.0783 -0.0145 -0.0726 0.0124
9 B :fyyy 0.0261 -0.0145 -0.0726 0.0124
10 B :fyzz -0.0000 0.0816 -0.0761 -0.0508
11 B :fxxy 0.6523 0.3168 -1.4732 -0.0073
12 B :fyyy -0.2174 0.3168 -1.4732 -0.0073
13 B :fyzz -0.0000 -0.8096 -1.4698 0.5271
14 B :g500 0.0043 -0.0188 0.0128 -0.3234
15 B :g500 -0.0014 -0.0188 0.0128 -0.3234
16 B :g500 -0.0000 -0.0563 0.0074 -0.3140
17 F :py -0.0000 0.1470 0.0686 -0.6122
18 F :py 0.0000 -0.2961 -0.0938 -1.4254
19 F :py -0.0000 1.2397 0.3999 6.1552
20 F :py 0.0000 0.7339 -0.2108 -1.7930
21 F :dyz 0.0000 0.0125 0.0035 -0.0002
22 F :dyz -0.0000 0.0025 0.0007 0.1166
23 F :dyz 0.0000 -0.1239 -0.0153 1.1289
24 F :fxxy -0.0000 -0.0015 -0.0004 -0.0294
25 F :fyyy 0.0000 -0.0015 -0.0004 -0.0294
26 F :fyzz 0.0000 -0.0095 -0.0020 -0.0280
27 F :fxxy 0.0025 -0.1288 -0.0384 -0.6723
28 F :fyyy -0.0008 -0.1288 -0.0384 -0.6723
29 F :fyzz 0.0000 -0.0790 -0.0294 -0.6874
30 F :g500 0.0001 0.0048 0.0012 -0.0208
31 F :g500 -0.0000 0.0048 0.0012 -0.0208
32 F :g500 0.0000 0.0035 0.0011 -0.0213
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :dxy 0.2620 -0.6917 0.1658 0.0376 1.6129 0.0000 0.0380
2 B :dxy -1.5007 4.8201 -1.1719 -0.3076 -7.0353 0.0000 -0.1329
3 B :dxy 1.3253 -1.1503 0.2206 -0.1039 0.8523 0.0000 -0.0288
4 B :fxyz -0.0012 -0.0191 -0.1147 0.0584 0.0220 0.0000 -0.2381
5 B :fxyz 0.0157 0.2024 0.9458 -0.6132 -0.0369 -0.0000 0.0426
6 B :g500 0.1257 -0.3655 0.0875 0.0140 0.7305 -0.2887 0.1123
7 B :g500 0.1257 -0.3655 0.0875 0.0140 0.7305 0.2887 0.1123
8 B :g500 0.1255 -0.3650 0.0980 0.0502 0.7360 -0.0000 -0.5748
10 F :dxy 0.0030 0.0080 0.0158 0.1043 0.0043 0.0000 0.0305
11 F :dxy 0.0094 0.0807 0.2012 1.1108 0.0604 -0.0000 0.3130
12 F :fxyz 0.0001 -0.0019 -0.0047 -0.0000 0.0016 -0.0000 -0.0245
13 F :fxyz -0.0027 0.0033 0.0182 0.0030 -0.0131 -0.0000 0.2665
14 F :g500 0.0004 -0.0013 -0.0029 -0.0236 -0.0011 -0.0005 -0.0084
15 F :g500 0.0004 -0.0013 -0.0029 -0.0236 -0.0011 0.0005 -0.0084
16 F :g500 0.0003 -0.0009 -0.0043 -0.0231 -0.0007 0.0000 -0.0097
Orbital 8 9 10
1 B :dxy 0.0045 0.1993 -0.2877
2 B :dxy -0.0163 4.2603 -3.5204
3 B :dxy -0.0150 -0.4124 0.3008
4 B :fxyz 1.1584 0.1465 0.1624
5 B :fxyz -0.6195 0.0555 0.0435
6 B :g500 0.0301 -0.5593 0.4263
7 B :g500 0.0301 -0.5593 0.4263
8 B :g500 -0.1987 -0.3055 0.6811
9 F :dxy 0.0025 -0.0546 -0.0644
10 F :dxy 0.0326 -0.0214 -0.0230
11 F :dxy 0.1537 0.0390 0.0827
12 F :fxyz 0.0114 -0.0522 -0.0562
13 F :fxyz -0.0954 0.6590 0.7068
14 F :g500 0.0002 -0.0359 -0.0421
15 F :g500 0.0002 -0.0359 -0.0421
16 F :g500 0.0099 -0.0331 -0.0356
Total CPU time used in SIRIUS : 2.56 seconds
Total wall time used in SIRIUS : 1.34 seconds
Date and time (Linux) : Wed Jan 22 09:44:02 2020
Host name : nazare086.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 : -124.5588540571234262
Iter. 1: Coupled cluster CC2 energy : -124.5584927287786314
Iter. 2: Coupled cluster CC2 energy : -124.5642078946505791
Iter. 3: Coupled cluster CC2 energy : -124.5667524423743373
Iter. 4: Coupled cluster CC2 energy : -124.5668610816710640
Iter. 5: Coupled cluster CC2 energy : -124.5668784800333242
Iter. 6: Coupled cluster CC2 energy : -124.5669142553219899
Iter. 7: Coupled cluster CC2 energy : -124.5669197914714346
Iter. 8: Coupled cluster CC2 energy : -124.5669178408588920
Iter. 9: Coupled cluster CC2 energy : -124.5669176735943751
Iter. 10: Coupled cluster CC2 energy : -124.5669176380690857
Iter. 11: Coupled cluster CC2 energy : -124.5669175793889139
Iter. 12: Coupled cluster CC2 energy : -124.5669175706200349
CC2 energy converged to within 0.10D-07 is -124.566917570620
Final 2-norm of the CC vector function: 3.22463674D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.1308836486
Total MP2 energy: -124.5588540571
Total CC2 energy: -124.5669175706
+--------------------------------------------+
! 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.276
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3322772117 9.0417228726
2 0.3336836309 9.0799934861
3 0.3656439088 9.9496768862
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.234640358891255
@@ 1 2 -124.233233939680545
@@ 1 3 -124.201273661826605
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0417 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5934 %
Double Excitation Contribution : 7.4066 %
||T1||/||T2|| : 3.5357
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 276 | | 0.632168 |
| 2 2 | 2 1 | 277 | | 0.238368 |
| 3 3 | 1 1 | 307 | | -0.631969 |
| 3 3 | 2 1 | 308 | | -0.238302 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.082031 |
| 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | -0.062164 |
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | 0.082004 |
| 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | 0.062146 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.192451
Printed all double excitations greater than 0.054430
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0800 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4567 %
Double Excitation Contribution : 6.5433 %
||T1||/||T2|| : 3.7793
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 | | 0.471407 |
| 1 1 | 2 5 | 222 | | 0.424286 |
| 1 1 | 3 5 | 223 | | 0.202242 |
| 2 2 | 1 1 | 276 | | -0.454059 |
| 3 3 | 1 1 | 307 | | -0.454250 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | 0.059927 |
| 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | 0.100611 |
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | 0.059951 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9343
Printed all single excitations greater than 0.193346
Printed all double excitations greater than 0.051160
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.9497 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2565 %
Double Excitation Contribution : 5.7435 %
||T1||/||T2|| : 4.0511
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 | | 0.773574 |
| 2 2 | 1 1 | 276 | | 0.364628 |
| 3 3 | 1 1 | 307 | | 0.364633 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.057399 |
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.050217 |
| 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | -0.084313 |
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.050216 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9380
Printed all single excitations greater than 0.194172
Printed all double excitations greater than 0.047931
--------------------------
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.276
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2946413576 8.0175991871
2 0.3175881419 8.6420129493
3 0.3264109589 8.8820940126
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.272276212973765
@@ 1 2 -124.249329428737653
@@ 1 3 -124.240506611732684
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0176 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3007 %
Double Excitation Contribution (+/-): 0.2083 % / 0.4911 %
||T1||/||T2|| : 11.9162
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 | | 0.676817 |
| 1 1 | 2 5 | 222 | | 0.507785 |
| 1 1 | 3 5 | 223 | | 0.460682 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.018524 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.199299
Printed all double excitations greater than 0.016725
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6420 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4801 %
Double Excitation Contribution (+/-): 1.2483 % / 1.2715 %
||T1||/||T2|| : 6.2197
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 276 | | 0.637794 |
| 2 2 | 2 1 | 277 | | 0.241330 |
| 3 3 | 1 1 | 307 | | 0.637936 |
| 3 3 | 2 1 | 308 | | 0.241369 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.061211 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.197464
Printed all double excitations greater than 0.031748
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.8821 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2517 %
Double Excitation Contribution (+/-): 0.7935 % / 1.9548 %
||T1||/||T2|| : 5.9486
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 276 | | 0.646487 |
| 2 2 | 2 1 | 277 | | 0.241592 |
| 3 3 | 1 1 | 307 | | -0.646235 |
| 3 3 | 2 1 | 308 | | -0.241497 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 307 276 | (-) 47247 | -0.069531 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.197233
Printed all double excitations greater than 0.033156
*******************************************************************************
--------------------------
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.156
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2219037921 6.0383093449
2 0.4083115124 11.1107214402
3 0.4488418679 12.2136085182
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.345013778503017
@@ 2 2 -124.158606058257988
@@ 2 3 -124.118075702675696
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0383 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6320 %
Double Excitation Contribution : 3.3680 %
||T1||/||T2|| : 5.3564
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 | | 0.911158 |
| 2 1 | 2 5 | 126 | | 0.311524 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.041379 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.037921 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | 0.051981 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.196603
Printed all double excitations greater than 0.036704
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1107 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3967 %
Double Excitation Contribution : 3.6033 %
||T1||/||T2|| : 5.1723
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 | | -0.346458 |
| 2 1 | 2 5 | 126 | | 0.888141 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 22 23 3 4 | 84 188 | 42346 | 0.044851 |
| 2 1 1 1 | 24 23 3 4 | 86 188 | 42348 | 0.039882 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.087458 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.050568 |
| 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | -0.046168 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9616
Printed all single excitations greater than 0.196364
Printed all double excitations greater than 0.037965
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.2136 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6569 %
Double Excitation Contribution : 7.3431 %
||T1||/||T2|| : 3.5522
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 | | 0.464559 |
| 1 2 | 2 1 | 157 | | 0.295972 |
| 2 1 | 1 4 | 94 | | 0.709063 |
| 2 1 | 2 4 | 95 | | 0.248520 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | -0.063818 |
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.054913 |
| 2 1 1 1 | 17 13 3 5 | 79 233 | 52511 | -0.059094 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | -0.065987 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9396
Printed all single excitations greater than 0.192517
Printed all double excitations greater than 0.054196
*******************************************************************************
--------------------------
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.156
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1150672133 3.1311381511
2 0.3969658470 10.8019901801
3 0.4208048466 11.4506823576
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.451850357318364
@@ 2 2 -124.169951723652332
@@ 2 3 -124.146112724044386
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1311 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6409 %
Double Excitation Contribution (+/-): 0.0852 % / 0.2739 %
||T1||/||T2|| : 16.6577
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 | | 0.888479 |
| 2 1 | 2 5 | 126 | | 0.432064 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | -0.013447 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.199641
Printed all double excitations greater than 0.011985
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8020 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9844 %
Double Excitation Contribution (+/-): 0.2806 % / 0.7350 %
||T1||/||T2|| : 9.8723
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.347643 |
| 2 1 | 1 5 | 125 | | -0.417766 |
| 2 1 | 2 5 | 126 | | 0.802241 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | 0.022157 |
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.030564 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | (-) 31617 | 0.021031 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.198982
Printed all double excitations greater than 0.020156
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.4507 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6961 %
Double Excitation Contribution (+/-): 0.6479 % / 1.6560 %
||T1||/||T2|| : 6.5119
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.809449 |
| 2 1 | 2 4 | 95 | | 0.354832 |
| 2 1 | 2 5 | 126 | | -0.351104 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | -0.032227 |
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | 0.034301 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | (-) 31617 | 0.034559 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9528
Printed all single excitations greater than 0.197683
Printed all double excitations greater than 0.030357
*******************************************************************************
--------------------------
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.172
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2219037921 6.0383093449
2 0.4083115124 11.1107214402
3 0.4488418679 12.2136085182
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.345013778503002
@@ 3 2 -124.158606058257988
@@ 3 3 -124.118075702675682
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0383 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6320 %
Double Excitation Contribution : 3.3680 %
||T1||/||T2|| : 5.3564
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 | | 0.911158 |
| 3 1 | 2 5 | 126 | | 0.311524 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.041379 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.037921 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | 0.051981 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.196603
Printed all double excitations greater than 0.036704
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1107 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3967 %
Double Excitation Contribution : 3.6033 %
||T1||/||T2|| : 5.1723
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 | | -0.346458 |
| 3 1 | 2 5 | 126 | | 0.888141 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 22 23 3 4 | 84 188 | 42346 | 0.044851 |
| 3 1 1 1 | 24 23 3 4 | 86 188 | 42348 | 0.039882 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.087458 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.050568 |
| 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | -0.046168 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9616
Printed all single excitations greater than 0.196364
Printed all double excitations greater than 0.037965
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.2136 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6569 %
Double Excitation Contribution : 7.3431 %
||T1||/||T2|| : 3.5522
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 | | 0.464559 |
| 1 3 | 2 1 | 173 | | 0.295972 |
| 3 1 | 1 4 | 94 | | 0.709063 |
| 3 1 | 2 4 | 95 | | 0.248520 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | -0.065987 |
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.054913 |
| 3 1 1 1 | 16 37 3 5 | 78 257 | 57934 | -0.059094 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | -0.063818 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9396
Printed all single excitations greater than 0.192517
Printed all double excitations greater than 0.054196
*******************************************************************************
--------------------------
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.172
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1150672133 3.1311381511
2 0.3969658470 10.8019901801
3 0.4208048466 11.4506823576
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.451850357318335
@@ 3 2 -124.169951723652332
@@ 3 3 -124.146112724044372
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1311 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6409 %
Double Excitation Contribution (+/-): 0.0852 % / 0.2739 %
||T1||/||T2|| : 16.6577
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 | | 0.888479 |
| 3 1 | 2 5 | 126 | | 0.432064 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | -0.013447 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.199641
Printed all double excitations greater than 0.011985
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8020 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9844 %
Double Excitation Contribution (+/-): 0.2806 % / 0.7350 %
||T1||/||T2|| : 9.8723
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.347643 |
| 3 1 | 1 5 | 125 | | -0.417766 |
| 3 1 | 2 5 | 126 | | 0.802241 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | 0.021031 |
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.030564 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | 0.022157 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.198982
Printed all double excitations greater than 0.020156
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.4507 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6961 %
Double Excitation Contribution (+/-): 0.6479 % / 1.6560 %
||T1||/||T2|| : 6.5119
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.809449 |
| 3 1 | 2 4 | 95 | | 0.354832 |
| 3 1 | 2 5 | 126 | | -0.351104 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | 0.034559 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | 0.034301 |
| 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | 0.032227 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9528
Printed all single excitations greater than 0.197683
Printed all double excitations greater than 0.030357
*******************************************************************************
--------------------------
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.112
Start vector guessed from diagonal
... selected element no. 81
Start vector guessed from diagonal
... selected element no. 65
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3322770299 9.0417179247
2 0.3332699487 9.0687366208
3 0.5347346143 14.5508690413
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.234640540720392
@@ 4 2 -124.233647621880849
@@ 4 3 -124.032182956275051
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0417 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2720 %
Double Excitation Contribution : 8.7280 %
||T1||/||T2|| : 3.2338
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 | | 0.627543 |
| 2 3 | 2 1 | 113 | | 0.236626 |
| 3 2 | 1 1 | 81 | | 0.627543 |
| 3 2 | 2 1 | 82 | | 0.236626 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.077963 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.077963 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.084898 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.084898 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.191073
Printed all double excitations greater than 0.059086
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0687 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8757 %
Double Excitation Contribution : 8.1243 %
||T1||/||T2|| : 3.3628
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 | | -0.629786 |
| 2 3 | 2 1 | 113 | | -0.236053 |
| 3 2 | 1 1 | 81 | | 0.629786 |
| 3 2 | 2 1 | 82 | | 0.236053 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.075046 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.075046 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.075046 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.075046 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.191704
Printed all double excitations greater than 0.057006
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.5509 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9846 %
Double Excitation Contribution : 5.0154 %
||T1||/||T2|| : 4.3519
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 65 | | 0.958095 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.135175 |
| 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | 0.071543 |
| 4 1 1 1 | 1 44 5 3 | 65 154 | 72867 | 0.054865 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.194920
Printed all double excitations greater than 0.044790
*******************************************************************************
--------------------------
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.112
Start vector guessed from diagonal
... selected element no. 81
Start vector guessed from diagonal
... selected element no. 65
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3264122629 8.8821294956
2 0.3328289719 9.0567370314
3 0.5289798456 14.3942738177
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.240505307756649
@@ 4 2 -124.234088598690775
@@ 4 3 -124.037937725027604
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8821 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2517 %
Double Excitation Contribution (+/-): 0.7936 % / 1.9548 %
||T1||/||T2|| : 5.9486
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 | | 0.646360 |
| 2 3 | 2 1 | 113 | | 0.241557 |
| 3 2 | 1 1 | 81 | | 0.646360 |
| 3 2 | 2 1 | 82 | | 0.241557 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.036551 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.036551 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.197233
Printed all double excitations greater than 0.033156
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0567 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0103 %
Double Excitation Contribution (+/-): 0.8224 % / 2.1673 %
||T1||/||T2|| : 5.6963
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 | | -0.647532 |
| 2 3 | 2 1 | 113 | | -0.241414 |
| 3 2 | 1 1 | 81 | | 0.647532 |
| 3 2 | 2 1 | 82 | | 0.241414 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.034969 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | -0.034969 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.042135 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.042135 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.196988
Printed all double excitations greater than 0.034581
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3943 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3276 %
Double Excitation Contribution (+/-): 0.1439 % / 0.5286 %
||T1||/||T2|| : 12.1536
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 65 | | 0.989442 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | -0.027638 |
| 4 1 1 1 | 1 44 5 3 | 65 154 | (-) 72867 | -0.020258 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.199326
Printed all double excitations greater than 0.016401
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 : -124.5669175706200349
Iter. 1: Coupled cluster CCSD energy : -124.5572154187713068
Iter. 2: Coupled cluster CCSD energy : -124.5659770138219784
Iter. 3: Coupled cluster CCSD energy : -124.5702938948040668
Iter. 4: Coupled cluster CCSD energy : -124.5695652703845440
Iter. 5: Coupled cluster CCSD energy : -124.5696172433942905
Iter. 6: Coupled cluster CCSD energy : -124.5695706648106835
Iter. 7: Coupled cluster CCSD energy : -124.5695589790353637
Iter. 8: Coupled cluster CCSD energy : -124.5695554301738213
Iter. 9: Coupled cluster CCSD energy : -124.5695556109735662
Iter. 10: Coupled cluster CCSD energy : -124.5695546620493701
Iter. 11: Coupled cluster CCSD energy : -124.5695546496174870
Iter. 12: Coupled cluster CCSD energy : -124.5695546032246597
Iter. 13: Coupled cluster CCSD energy : -124.5695546123483552
CCSD energy converged to within 0.10D-07 is -124.569554612348
Final 2-norm of the CC vector function: 7.56134866D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.1308836486
Total RSTAR energy: -124.5669175706
Total CCSD energy: -124.5695546123
+--------------------------------------------+
! 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 0.3480068800 9.4697489202
2 0.3486389949 9.4869496411
3 0.3719477128 10.1212121180
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.221547732317561
@@ 1 2 -124.220915617438806
@@ 1 3 -124.197606899584798
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4697 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6048 %
Double Excitation Contribution : 5.3952 %
||T1||/||T2|| : 4.1875
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 | | 0.562737 |
| 1 1 | 2 5 | 222 | | 0.647714 |
| 1 1 | 3 5 | 223 | | 0.228164 |
| 2 2 | 1 1 | 276 | | -0.246509 |
| 3 3 | 1 1 | 307 | | -0.246509 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | 0.050274 |
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.055428 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | 0.051594 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9582
Printed all single excitations greater than 0.194530
Printed all double excitations greater than 0.046455
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4869 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4501 %
Double Excitation Contribution : 10.5499 %
||T1||/||T2|| : 2.9118
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 276 | | 0.618044 |
| 2 2 | 2 1 | 277 | | 0.232361 |
| 3 3 | 1 1 | 307 | | -0.618044 |
| 3 3 | 2 1 | 308 | | -0.232361 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 5 5 | 125 125 | 64828 | 0.097531 |
| 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | 0.092180 |
| 3 3 1 1 | 1 1 5 5 | 125 125 | 90479 | -0.097531 |
| 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | -0.092180 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9529
Printed all single excitations greater than 0.189156
Printed all double excitations greater than 0.064961
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.1212 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8968 %
Double Excitation Contribution : 8.1032 %
||T1||/||T2|| : 3.3676
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 | | -0.667897 |
| 1 1 | 2 5 | 222 | | 0.623474 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.065071 |
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.066102 |
| 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | 0.111127 |
| 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | 0.111127 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9317
Printed all single excitations greater than 0.191726
Printed all double excitations greater than 0.056932
--------------------------
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 0.3012930822 8.1986018184
2 0.3322605584 9.0412697132
3 0.3441324361 9.3643199377
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.268261530191552
@@ 1 2 -124.237294053920621
@@ 1 3 -124.225422176252394
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1986 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0191 %
Double Excitation Contribution (+/-): 0.1954 % / 0.7855 %
||T1||/||T2|| : 10.0473
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 | | 0.670651 |
| 1 1 | 2 5 | 222 | | 0.521810 |
| 1 1 | 3 5 | 223 | | 0.464914 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.021668 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.199017
Printed all double excitations greater than 0.019808
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0413 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7898 %
Double Excitation Contribution (+/-): 0.8806 % / 1.3296 %
||T1||/||T2|| : 6.6517
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 276 | | 0.638385 |
| 2 2 | 2 1 | 277 | | 0.240891 |
| 3 3 | 1 1 | 307 | | 0.638385 |
| 3 3 | 2 1 | 308 | | 0.240891 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.037452 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.197777
Printed all double excitations greater than 0.029733
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3643 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6619 %
Double Excitation Contribution (+/-): 0.6348 % / 1.7033 %
||T1||/||T2|| : 6.4629
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 276 | | 0.645567 |
| 2 2 | 2 1 | 277 | | 0.240799 |
| 3 3 | 1 1 | 307 | | -0.645568 |
| 3 3 | 2 1 | 308 | | -0.240799 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 307 276 | (-) 47247 | -0.045137 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.197648
Printed all double excitations greater than 0.030582
*******************************************************************************
--------------------------
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 0.2238579100 6.0914835975
2 0.4109700645 11.1830643236
3 0.4597016982 12.5091195321
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.345696702347908
@@ 2 2 -124.158584547860102
@@ 2 3 -124.109852914134450
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0915 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5183 %
Double Excitation Contribution : 5.4817 %
||T1||/||T2|| : 4.1524
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 | | 0.900364 |
| 2 1 | 2 5 | 126 | | 0.315162 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.057731 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | 0.095226 |
| 1 1 2 1 | 47 21 1 4 | 202 186 | 42012 | -0.052342 |
| 3 3 2 1 | 25 10 1 4 | 105 103 | 90751 | 0.052342 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.194441
Printed all double excitations greater than 0.046826
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1831 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4651 %
Double Excitation Contribution : 7.5349 %
||T1||/||T2|| : 3.5031
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 | | -0.340160 |
| 2 1 | 2 5 | 126 | | 0.867235 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 24 23 3 4 | 86 188 | 42348 | 0.070847 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.139049 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.110054 |
| 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | -0.080418 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9543
Printed all single excitations greater than 0.192318
Printed all double excitations greater than 0.054900
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.5091 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9887 %
Double Excitation Contribution : 10.0113 %
||T1||/||T2|| : 2.9981
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 | | 0.374571 |
| 1 2 | 2 1 | 157 | | 0.277052 |
| 2 1 | 1 4 | 94 | | 0.740686 |
| 2 1 | 2 4 | 95 | | 0.265033 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.095463 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.074822 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.064582 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | 0.077873 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9278
Printed all single excitations greater than 0.189725
Printed all double excitations greater than 0.063281
*******************************************************************************
--------------------------
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 0.1213810490 3.3029463592
2 0.4038989392 10.9906492172
3 0.4299797219 11.7003434145
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.448173563381488
@@ 2 2 -124.165655673124107
@@ 2 3 -124.139574890470200
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3029 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4674 %
Double Excitation Contribution (+/-): 0.0797 % / 0.4530 %
||T1||/||T2|| : 13.6657
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 | | 0.887571 |
| 2 1 | 2 5 | 126 | | 0.431616 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | -0.021968 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | -0.021540 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.199467
Printed all double excitations greater than 0.014596
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9906 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6948 %
Double Excitation Contribution (+/-): 0.2222 % / 1.0830 %
||T1||/||T2|| : 8.6957
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.269731 |
| 2 1 | 1 5 | 125 | | -0.429798 |
| 2 1 | 2 5 | 126 | | 0.825638 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.048103 |
| 2 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.036589 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.198690
Printed all double excitations greater than 0.022849
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.7003 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4251 %
Double Excitation Contribution (+/-): 0.4819 % / 2.0930 %
||T1||/||T2|| : 6.1511
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.836357 |
| 2 1 | 2 4 | 95 | | 0.361023 |
| 2 1 | 2 5 | 126 | | -0.271204 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 26 30 5 3 | 150 140 | (-) 31564 | 0.032958 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | -0.034108 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9516
Printed all single excitations greater than 0.197408
Printed all double excitations greater than 0.032093
*******************************************************************************
--------------------------
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 0.2238579100 6.0914835975
2 0.4109700645 11.1830643236
3 0.4597016982 12.5091195321
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.345696702347865
@@ 3 2 -124.158584547859917
@@ 3 3 -124.109852914134422
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0915 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5183 %
Double Excitation Contribution : 5.4817 %
||T1||/||T2|| : 4.1524
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 | | 0.900364 |
| 3 1 | 2 5 | 126 | | 0.315162 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.057731 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | 0.095226 |
| 1 1 3 1 | 31 21 1 4 | 202 186 | 42012 | 0.052342 |
| 3 2 2 1 | 25 10 1 4 | 105 103 | 90751 | 0.052342 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.194441
Printed all double excitations greater than 0.046826
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1831 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4651 %
Double Excitation Contribution : 7.5349 %
||T1||/||T2|| : 3.5031
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 | | -0.340160 |
| 3 1 | 2 5 | 126 | | 0.867235 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 24 23 3 4 | 86 188 | 42348 | 0.070847 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.139049 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.110054 |
| 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | -0.080418 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9543
Printed all single excitations greater than 0.192318
Printed all double excitations greater than 0.054900
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.5091 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9887 %
Double Excitation Contribution : 10.0113 %
||T1||/||T2|| : 2.9981
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 | | 0.374571 |
| 1 3 | 2 1 | 173 | | 0.277052 |
| 3 1 | 1 4 | 94 | | 0.740686 |
| 3 1 | 2 4 | 95 | | 0.265033 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.095463 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.074822 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.064582 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | 0.077873 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9278
Printed all single excitations greater than 0.189725
Printed all double excitations greater than 0.063281
*******************************************************************************
--------------------------
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 0.1213810490 3.3029463592
2 0.4038989392 10.9906492172
3 0.4299797219 11.7003434145
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.448173563381445
@@ 3 2 -124.165655673123922
@@ 3 3 -124.139574890470143
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3029 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4674 %
Double Excitation Contribution (+/-): 0.0797 % / 0.4530 %
||T1||/||T2|| : 13.6657
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 | | 0.887571 |
| 3 1 | 2 5 | 126 | | 0.431616 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | -0.021968 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | -0.021540 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.199467
Printed all double excitations greater than 0.014596
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9906 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6948 %
Double Excitation Contribution (+/-): 0.2222 % / 1.0830 %
||T1||/||T2|| : 8.6957
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.269731 |
| 3 1 | 1 5 | 125 | | -0.429798 |
| 3 1 | 2 5 | 126 | | 0.825638 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.048103 |
| 3 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.036589 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.198690
Printed all double excitations greater than 0.022849
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.7003 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4251 %
Double Excitation Contribution (+/-): 0.4819 % / 2.0930 %
||T1||/||T2|| : 6.1511
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.836357 |
| 3 1 | 2 4 | 95 | | 0.361023 |
| 3 1 | 2 5 | 126 | | -0.271204 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 26 30 5 3 | 150 140 | (-) 31564 | 0.032958 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | -0.034108 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9516
Printed all single excitations greater than 0.197408
Printed all double excitations greater than 0.032093
*******************************************************************************
--------------------------
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 0.3486407513 9.4869974352
2 0.3538191879 9.6279098617
3 0.4227465873 11.5035198105
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.220913861036365
@@ 4 2 -124.215735424488628
@@ 4 3 -124.146808025047079
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4870 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.1560 %
Double Excitation Contribution : 12.8440 %
||T1||/||T2|| : 2.6049
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 | | 0.610070 |
| 2 3 | 2 1 | 113 | | 0.229342 |
| 3 2 | 1 1 | 81 | | 0.610070 |
| 3 2 | 2 1 | 82 | | 0.229342 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.192537 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.090976 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.090976 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9504
Printed all single excitations greater than 0.186715
Printed all double excitations greater than 0.071677
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6279 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1090 %
Double Excitation Contribution : 6.8910 %
||T1||/||T2|| : 3.6758
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 | | -0.632784 |
| 2 3 | 2 1 | 113 | | -0.235818 |
| 3 2 | 1 1 | 81 | | 0.632784 |
| 3 2 | 2 1 | 82 | | 0.235818 |
+-----------------------------------------------------------------------------+
| 4 2 2 1 | 15 1 1 3 | 170 63 | 14182 | -0.012242 |
| 4 2 2 1 | 4 1 1 5 | 159 125 | 28183 | 0.024340 |
| 4 2 2 1 | 9 1 1 5 | 164 125 | 28188 | 0.015248 |
| 4 2 2 1 | 4 2 1 5 | 159 126 | 28409 | 0.012819 |
| 1 2 3 1 | 43 1 1 3 | 214 63 | 14226 | 0.012242 |
| 1 2 3 1 | 40 1 1 5 | 211 125 | 28235 | -0.024340 |
| 1 2 3 1 | 41 1 1 5 | 212 125 | 28236 | -0.015248 |
| 1 2 3 1 | 40 2 1 5 | 211 126 | 28461 | -0.012819 |
| 3 1 1 2 | 1 1 5 1 | 125 156 | 35155 | 0.024340 |
| 3 1 1 2 | 2 1 5 1 | 126 156 | 35156 | 0.012819 |
| 3 1 1 2 | 1 2 5 1 | 125 157 | 35381 | 0.015248 |
| 3 1 1 2 | 1 4 3 1 | 63 159 | 35771 | -0.012242 |
| 3 1 1 2 | 1 20 5 1 | 125 175 | 39449 | 0.024340 |
| 3 1 1 2 | 2 20 5 1 | 126 175 | 39450 | 0.012819 |
| 3 1 1 2 | 1 25 5 1 | 125 180 | 40579 | 0.015248 |
| 3 1 1 2 | 1 31 3 1 | 63 186 | 41873 | -0.012242 |
| 4 1 1 1 | 7 45 1 3 | 7 155 | 72951 | -0.016213 |
| 4 1 1 1 | 13 47 2 3 | 29 157 | 73257 | 0.010718 |
| 4 1 1 1 | 12 47 4 3 | 60 157 | 73288 | -0.010718 |
| 4 1 1 1 | 5 27 1 4 | 5 192 | 78203 | 0.011759 |
| 4 1 1 1 | 6 27 1 4 | 6 192 | 78204 | 0.032130 |
| 4 1 1 1 | 8 27 1 4 | 8 192 | 78206 | -0.011777 |
| 4 1 1 1 | 9 27 1 4 | 9 192 | 78207 | -0.012011 |
| 4 1 1 1 | 11 27 1 4 | 11 192 | 78209 | 0.032230 |
| 4 1 1 1 | 11 27 4 4 | 59 192 | 78257 | -0.033563 |
| 4 1 1 1 | 12 27 4 4 | 60 192 | 78258 | -0.020393 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | -0.045301 |
| 4 1 1 1 | 14 27 4 4 | 62 192 | 78260 | 0.016213 |
| 4 1 1 1 | 15 27 4 4 | 63 192 | 78261 | 0.032103 |
| 4 1 1 1 | 2 27 5 4 | 66 192 | 78264 | -0.026311 |
| 4 1 1 1 | 3 27 5 4 | 67 192 | 78265 | 0.010718 |
| 4 1 1 1 | 7 27 5 4 | 71 192 | 78269 | 0.011700 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.050992 |
| 4 1 1 1 | 4 28 1 4 | 4 193 | 78344 | -0.019375 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | 78345 | -0.028474 |
| 4 1 1 1 | 7 28 1 4 | 7 193 | 78347 | -0.024258 |
| 4 1 1 1 | 8 28 1 4 | 8 193 | 78348 | 0.018197 |
| 4 1 1 1 | 11 29 4 4 | 59 194 | 78541 | 0.014120 |
| 4 1 1 1 | 16 29 4 4 | 64 194 | 78546 | 0.014210 |
| 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | -0.019970 |
| 4 1 1 1 | 11 30 2 4 | 27 195 | 78651 | -0.012361 |
| 4 1 1 1 | 8 30 4 4 | 56 195 | 78680 | -0.019475 |
| 4 1 1 1 | 12 34 5 4 | 76 199 | 79268 | 0.013107 |
| 4 1 1 1 | 15 45 2 5 | 31 265 | 88595 | 0.010786 |
| 4 1 1 1 | 16 45 2 5 | 32 265 | 88596 | 0.010612 |
| 4 1 1 1 | 2 45 3 5 | 34 265 | 88598 | -0.018517 |
| 4 1 1 1 | 7 45 3 5 | 39 265 | 88603 | -0.012347 |
| 4 1 1 1 | 1 46 1 5 | 1 266 | 88707 | 0.016213 |
| 4 1 1 1 | 2 46 1 5 | 2 266 | 88708 | -0.032103 |
| 4 1 1 1 | 5 46 1 5 | 5 266 | 88711 | 0.026311 |
| 4 1 1 1 | 6 46 1 5 | 6 266 | 88712 | 0.010718 |
| 4 1 1 1 | 10 46 1 5 | 10 266 | 88716 | -0.011700 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.050992 |
| 4 1 1 1 | 6 46 4 5 | 54 266 | 88760 | 0.019375 |
| 4 1 1 1 | 7 46 4 5 | 55 266 | 88761 | 0.028474 |
| 4 1 1 1 | 9 46 4 5 | 57 266 | 88763 | 0.024258 |
| 4 1 1 1 | 10 46 4 5 | 58 266 | 88764 | -0.018197 |
| 4 1 1 1 | 3 48 1 5 | 3 268 | 88993 | -0.014210 |
| 4 1 1 1 | 3 48 4 5 | 51 268 | 89041 | 0.026047 |
| 4 1 1 1 | 5 48 4 5 | 53 268 | 89043 | 0.017148 |
| 4 1 1 1 | 8 48 4 5 | 56 268 | 89046 | 0.016015 |
| 4 1 1 1 | 15 53 1 5 | 15 273 | 89715 | -0.013107 |
| 4 1 1 1 | 4 53 2 5 | 20 273 | 89720 | -0.011863 |
| 3 1 2 1 | 12 26 1 4 | 92 191 | 78148 | -0.010786 |
| 3 1 2 1 | 13 26 1 4 | 93 191 | 78149 | -0.010612 |
| 3 1 2 1 | 15 26 1 4 | 95 191 | 78151 | 0.018517 |
| 3 1 2 1 | 20 26 1 4 | 100 191 | 78156 | 0.012347 |
| 3 1 2 1 | 1 34 1 4 | 81 199 | 79273 | 0.011863 |
| 3 1 2 1 | 6 45 1 5 | 86 265 | 88650 | -0.011759 |
| 3 1 2 1 | 7 45 1 5 | 87 265 | 88651 | -0.032130 |
| 3 1 2 1 | 9 45 1 5 | 89 265 | 88653 | 0.011777 |
| 3 1 2 1 | 10 45 1 5 | 90 265 | 88654 | 0.012011 |
| 3 1 2 1 | 12 45 1 5 | 92 265 | 88656 | -0.032230 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.050992 |
| 3 1 2 1 | 5 46 1 5 | 85 266 | 88791 | 0.018881 |
| 3 1 2 1 | 6 46 1 5 | 86 266 | 88792 | 0.034026 |
| 3 1 2 1 | 8 46 1 5 | 88 266 | 88794 | 0.032314 |
| 3 1 2 1 | 9 46 1 5 | 89 266 | 88795 | -0.021722 |
| 3 1 2 1 | 13 46 1 5 | 93 266 | 88799 | -0.012499 |
| 3 1 2 1 | 26 48 1 5 | 106 268 | 89096 | 0.019475 |
| 2 1 3 1 | 7 44 1 3 | 118 154 | 72920 | 0.016213 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.050992 |
| 2 1 3 1 | 4 27 1 4 | 115 192 | 78313 | -0.018881 |
| 2 1 3 1 | 5 27 1 4 | 116 192 | 78314 | -0.034026 |
| 2 1 3 1 | 7 27 1 4 | 118 192 | 78316 | -0.032314 |
| 2 1 3 1 | 8 27 1 4 | 119 192 | 78317 | 0.021722 |
| 2 1 3 1 | 12 27 1 4 | 123 192 | 78321 | 0.012499 |
| 2 1 3 1 | 1 29 1 4 | 112 194 | 78594 | -0.026047 |
| 2 1 3 1 | 3 29 1 4 | 114 194 | 78596 | -0.017148 |
| 2 1 3 1 | 6 29 1 4 | 117 194 | 78599 | -0.016015 |
| 2 1 3 1 | 29 45 1 5 | 140 265 | 88704 | 0.033563 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | 88705 | 0.020393 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | 0.045301 |
| 2 1 3 1 | 29 47 1 5 | 140 267 | 88988 | -0.014120 |
| 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | 0.019970 |
| 2 1 3 1 | 28 48 1 5 | 139 268 | 89129 | 0.012361 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.192986
Printed all double excitations greater than 0.010500
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.5035 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.9959 %
Double Excitation Contribution : 79.0041 %
||T1||/||T2|| : 0.5155
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 | | 0.159854 |
| 3 2 | 1 1 | 81 | | 0.159854 |
| 4 1 | 1 5 | 65 | | -0.372502 |
| 4 1 | 2 5 | 66 | | -0.098126 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.720496 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.328647 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.328647 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.091642
Printed all double excitations greater than 0.177769
*******************************************************************************
--------------------------
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 0.3441318288 9.3643034135
2 0.3470443198 9.4435563243
3 0.4128158453 11.2332905756
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.225422783507952
@@ 4 2 -124.222510292536910
@@ 4 3 -124.156738767003887
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3643 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6619 %
Double Excitation Contribution (+/-): 0.6349 % / 1.7033 %
||T1||/||T2|| : 6.4629
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 | | 0.645573 |
| 2 3 | 2 1 | 113 | | 0.240788 |
| 3 2 | 1 1 | 81 | | 0.645573 |
| 3 2 | 2 1 | 82 | | 0.240788 |
+-----------------------------------------------------------------------------+
| 4 2 2 1 | 2 1 1 5 | 157 125 | (-) 28181 | 0.007972 |
| 4 2 2 1 | 3 1 1 5 | 158 125 | (-) 28182 | 0.010881 |
| 4 2 2 1 | 4 1 1 5 | 159 125 | (-) 28183 | 0.011823 |
| 4 2 2 1 | 9 1 1 5 | 164 125 | (-) 28188 | 0.007506 |
| 4 2 2 1 | 4 2 1 5 | 159 126 | (-) 28409 | 0.006274 |
| 1 2 3 1 | 43 1 1 3 | 214 63 | (-) 14226 | -0.006219 |
| 1 2 3 1 | 40 1 1 5 | 211 125 | (-) 28235 | 0.012319 |
| 1 2 3 1 | 41 1 1 5 | 212 125 | (-) 28236 | 0.007796 |
| 1 2 3 1 | 40 2 1 5 | 211 126 | (-) 28461 | 0.006422 |
| 3 1 1 2 | 1 1 5 1 | 125 156 | (-) 35155 | -0.012319 |
| 3 1 1 2 | 2 1 5 1 | 126 156 | (-) 35156 | -0.006422 |
| 3 1 1 2 | 1 2 5 1 | 125 157 | (-) 35381 | -0.007796 |
| 3 1 1 2 | 1 4 3 1 | 63 159 | (-) 35771 | 0.006219 |
| 3 1 1 2 | 1 18 5 1 | 125 173 | (-) 38997 | -0.007972 |
| 3 1 1 2 | 1 19 5 1 | 125 174 | (-) 39223 | -0.010881 |
| 3 1 1 2 | 1 20 5 1 | 125 175 | (-) 39449 | 0.011823 |
| 3 1 1 2 | 2 20 5 1 | 126 175 | (-) 39450 | 0.006274 |
| 3 1 1 2 | 1 25 5 1 | 125 180 | (-) 40579 | 0.007506 |
| 4 1 1 1 | 5 27 1 4 | 5 192 | (-) 78203 | -0.006178 |
| 4 1 1 1 | 6 27 1 4 | 6 192 | (+) 78204 | 0.011597 |
| 4 1 1 1 | 6 27 1 4 | 6 192 | (-) 78204 | -0.016718 |
| 4 1 1 1 | 8 27 1 4 | 8 192 | (-) 78206 | 0.006239 |
| 4 1 1 1 | 9 27 1 4 | 9 192 | (-) 78207 | 0.006212 |
| 4 1 1 1 | 11 27 1 4 | 11 192 | (+) 78209 | 0.012934 |
| 4 1 1 1 | 11 27 1 4 | 11 192 | (-) 78209 | -0.016691 |
| 4 1 1 1 | 11 27 4 4 | 59 192 | (+) 78257 | -0.015651 |
| 4 1 1 1 | 11 27 4 4 | 59 192 | (-) 78257 | 0.017403 |
| 4 1 1 1 | 12 27 4 4 | 60 192 | (+) 78258 | -0.013336 |
| 4 1 1 1 | 12 27 4 4 | 60 192 | (-) 78258 | 0.010545 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | -0.026687 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | 0.023438 |
| 4 1 1 1 | 14 27 4 4 | 62 192 | (-) 78260 | -0.007976 |
| 4 1 1 1 | 15 27 4 4 | 63 192 | (+) 78261 | 0.014280 |
| 4 1 1 1 | 15 27 4 4 | 63 192 | (-) 78261 | -0.016564 |
| 4 1 1 1 | 2 27 5 4 | 66 192 | (+) 78264 | -0.012068 |
| 4 1 1 1 | 2 27 5 4 | 66 192 | (-) 78264 | 0.013593 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.020201 |
| 4 1 1 1 | 4 28 1 4 | 4 193 | (-) 78344 | 0.007934 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | (+) 78345 | -0.009492 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | (-) 78345 | 0.013693 |
| 4 1 1 1 | 7 28 1 4 | 7 193 | (+) 78347 | -0.009404 |
| 4 1 1 1 | 7 28 1 4 | 7 193 | (-) 78347 | 0.012183 |
| 4 1 1 1 | 8 28 1 4 | 8 193 | (+) 78348 | 0.007075 |
| 4 1 1 1 | 8 28 1 4 | 8 193 | (-) 78348 | -0.008888 |
| 4 1 1 1 | 11 29 4 4 | 59 194 | (-) 78541 | -0.007420 |
| 4 1 1 1 | 16 29 4 4 | 64 194 | (-) 78546 | -0.007403 |
| 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | 0.009442 |
| 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | 0.008287 |
| 4 1 1 1 | 12 34 5 4 | 76 199 | (-) 79268 | -0.006721 |
| 4 1 1 1 | 2 45 3 5 | 34 265 | (-) 88598 | -0.009544 |
| 4 1 1 1 | 7 45 3 5 | 39 265 | (-) 88603 | -0.006353 |
| 4 1 1 1 | 1 46 1 5 | 1 266 | (-) 88707 | 0.007976 |
| 4 1 1 1 | 2 46 1 5 | 2 266 | (+) 88708 | 0.014280 |
| 4 1 1 1 | 2 46 1 5 | 2 266 | (-) 88708 | -0.016564 |
| 4 1 1 1 | 5 46 1 5 | 5 266 | (+) 88711 | -0.012068 |
| 4 1 1 1 | 5 46 1 5 | 5 266 | (-) 88711 | 0.013593 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.020201 |
| 4 1 1 1 | 6 46 4 5 | 54 266 | (-) 88760 | 0.007934 |
| 4 1 1 1 | 7 46 4 5 | 55 266 | (-) 88761 | 0.013693 |
| 4 1 1 1 | 9 46 4 5 | 57 266 | (-) 88763 | 0.012183 |
| 4 1 1 1 | 10 46 4 5 | 58 266 | (-) 88764 | -0.008888 |
| 4 1 1 1 | 3 48 1 5 | 3 268 | (-) 88993 | -0.007403 |
| 4 1 1 1 | 3 48 4 5 | 51 268 | (+) 89041 | -0.010541 |
| 4 1 1 1 | 3 48 4 5 | 51 268 | (-) 89041 | 0.013453 |
| 4 1 1 1 | 5 48 4 5 | 53 268 | (+) 89043 | -0.011084 |
| 4 1 1 1 | 5 48 4 5 | 53 268 | (-) 89043 | 0.008985 |
| 4 1 1 1 | 8 48 4 5 | 56 268 | (-) 89046 | 0.008161 |
| 4 1 1 1 | 1 51 2 5 | 17 271 | (+) 89433 | 0.009492 |
| 4 1 1 1 | 15 53 1 5 | 15 273 | (-) 89715 | -0.006721 |
| 3 1 2 1 | 15 26 1 4 | 95 191 | (-) 78151 | -0.009544 |
| 3 1 2 1 | 20 26 1 4 | 100 191 | (-) 78156 | -0.006353 |
| 3 1 2 1 | 6 45 1 5 | 86 265 | (-) 88650 | -0.006178 |
| 3 1 2 1 | 7 45 1 5 | 87 265 | (+) 88651 | 0.011597 |
| 3 1 2 1 | 7 45 1 5 | 87 265 | (-) 88651 | -0.016718 |
| 3 1 2 1 | 9 45 1 5 | 89 265 | (-) 88653 | 0.006239 |
| 3 1 2 1 | 10 45 1 5 | 90 265 | (-) 88654 | 0.006212 |
| 3 1 2 1 | 12 45 1 5 | 92 265 | (+) 88656 | 0.012934 |
| 3 1 2 1 | 12 45 1 5 | 92 265 | (-) 88656 | -0.016691 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.024936 |
| 3 1 2 1 | 5 46 1 5 | 85 266 | (-) 88791 | 0.008902 |
| 3 1 2 1 | 6 46 1 5 | 86 266 | (-) 88792 | 0.017085 |
| 3 1 2 1 | 8 46 1 5 | 88 266 | (-) 88794 | 0.016725 |
| 3 1 2 1 | 9 46 1 5 | 89 266 | (-) 88795 | -0.011017 |
| 3 1 2 1 | 13 46 1 5 | 93 266 | (-) 88799 | -0.006458 |
| 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | 0.008287 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.024936 |
| 2 1 3 1 | 4 27 1 4 | 115 192 | (-) 78313 | 0.008902 |
| 2 1 3 1 | 5 27 1 4 | 116 192 | (-) 78314 | 0.017085 |
| 2 1 3 1 | 7 27 1 4 | 118 192 | (-) 78316 | 0.016725 |
| 2 1 3 1 | 8 27 1 4 | 119 192 | (-) 78317 | -0.011017 |
| 2 1 3 1 | 12 27 1 4 | 123 192 | (-) 78321 | -0.006458 |
| 2 1 3 1 | 1 29 1 4 | 112 194 | (+) 78594 | -0.010541 |
| 2 1 3 1 | 1 29 1 4 | 112 194 | (-) 78594 | 0.013453 |
| 2 1 3 1 | 3 29 1 4 | 114 194 | (+) 78596 | -0.011084 |
| 2 1 3 1 | 3 29 1 4 | 114 194 | (-) 78596 | 0.008985 |
| 2 1 3 1 | 6 29 1 4 | 117 194 | (-) 78599 | 0.008161 |
| 2 1 3 1 | 29 45 1 5 | 140 265 | (+) 88704 | -0.015651 |
| 2 1 3 1 | 29 45 1 5 | 140 265 | (-) 88704 | 0.017403 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | (+) 88705 | -0.013336 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | (-) 88705 | 0.010545 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | -0.026687 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | 0.023438 |
| 2 1 3 1 | 29 47 1 5 | 140 267 | (-) 88988 | -0.007420 |
| 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | 0.009442 |
| 2 1 3 1 | 12 55 1 5 | 123 275 | (+) 90107 | 0.009404 |
| 4 2 1 2 | 2 3 3 1 | 34 278 | (+) 90444 | -0.007075 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.197648
Printed all double excitations greater than 0.006116
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4436 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2401 %
Double Excitation Contribution (+/-): 0.6819 % / 4.0780 %
||T1||/||T2|| : 4.4731
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 | | -0.639788 |
| 2 3 | 2 1 | 113 | | -0.238956 |
| 3 2 | 1 1 | 81 | | 0.639788 |
| 3 2 | 2 1 | 82 | | 0.238956 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.117702 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.057278 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.057278 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.195182
Printed all double excitations greater than 0.043634
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.2333 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 27.4109 %
Double Excitation Contribution (+/-): 1.4812 % / 71.1079 %
||T1||/||T2|| : 0.6145
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 | | -0.344722 |
| 2 3 | 2 1 | 113 | | -0.118649 |
| 3 2 | 1 1 | 81 | | 0.344722 |
| 3 2 | 2 1 | 82 | | 0.118649 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.671086 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.321328 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.321328 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.104711
Printed all double excitations greater than 0.170398
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 : -124.5695546123483552
Iter. 1: Coupled cluster CC3 energy : -124.5860507015670038
Iter. 2: Coupled cluster CC3 energy : -124.5853023178768240
Iter. 3: Coupled cluster CC3 energy : -124.5860997243214285
Iter. 4: Coupled cluster CC3 energy : -124.5864518966721874
Iter. 5: Coupled cluster CC3 energy : -124.5864180657510332
Iter. 6: Coupled cluster CC3 energy : -124.5864037322390345
Iter. 7: Coupled cluster CC3 energy : -124.5864090434358218
Iter. 8: Coupled cluster CC3 energy : -124.5864076924827941
Iter. 9: Coupled cluster CC3 energy : -124.5864076585887830
Iter. 10: Coupled cluster CC3 energy : -124.5864076817960466
Iter. 11: Coupled cluster CC3 energy : -124.5864076361831536
Iter. 12: Coupled cluster CC3 energy : -124.5864076194462200
Iter. 13: Coupled cluster CC3 energy : -124.5864076105713991
CC3 energy converged to within 0.10D-07 is -124.586407610571
Final 2-norm of the CC vector function: 1.04217841D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.1308836486
Total RSTAR energy: -124.5695546123
Total CC3 energy: -124.5864076106
+--------------------------------------------+
! 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= 0.371948
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3351664570 9.1203432354
2 0.3362853351 9.1507894565
3 0.3639570053 9.9037739082
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.251241153581574
@@ 1 2 -124.250122275510265
@@ 1 3 -124.222450605232453
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1203 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.9360 %
Double Excitation Contribution : 18.0640 %
||T1||/||T2|| : 2.1298
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 276 | | 0.586938 |
| 2 2 | 2 1 | 277 | | 0.230810 |
| 3 3 | 1 1 | 307 | | -0.586938 |
| 3 3 | 2 1 | 308 | | -0.230810 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.086552 |
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | 0.086552 |
| 2 2 1 1 | 1 1 5 5 | 125 125 | 64828 | 0.137179 |
| 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | 0.126753 |
| 3 3 1 1 | 1 1 5 5 | 125 125 | 90479 | -0.137179 |
| 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | -0.126753 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9382
Printed all single excitations greater than 0.181037
Printed all double excitations greater than 0.085004
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1508 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5367 %
Double Excitation Contribution : 8.4633 %
||T1||/||T2|| : 3.2887
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 | | 0.605600 |
| 1 1 | 2 5 | 222 | | 0.553076 |
| 1 1 | 3 5 | 223 | | 0.212164 |
| 2 2 | 1 1 | 276 | | -0.277267 |
| 3 3 | 1 1 | 307 | | -0.277267 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | 0.059334 |
| 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | 0.073993 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9383
Printed all single excitations greater than 0.191350
Printed all double excitations greater than 0.058184
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.9038 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.7854 %
Double Excitation Contribution : 12.2146 %
||T1||/||T2|| : 2.6808
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 | | -0.517816 |
| 1 1 | 2 5 | 222 | | 0.722218 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.078416 |
| 2 2 1 1 | 1 1 5 5 | 125 125 | 64828 | 0.087781 |
| 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | 0.143081 |
| 3 3 1 1 | 1 1 5 5 | 125 125 | 90479 | 0.087781 |
| 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | 0.143081 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9232
Printed all single excitations greater than 0.187388
Printed all double excitations greater than 0.069899
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= 0.363957
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.335225 9.121943
2 0.336358 9.152771
3 0.363997 9.904872
Converged root to diff. -0.000040 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -124.222410255873314
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1219 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.9607 %
Double Excitation Contribution : 18.0393 %
||T1||/||T2|| : 2.1315
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 276 | | 0.587036 |
| 2 2 | 2 1 | 277 | | 0.230829 |
| 3 3 | 1 1 | 307 | | -0.587036 |
| 3 3 | 2 1 | 308 | | -0.230829 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.086382 |
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | 0.086382 |
| 2 2 1 1 | 1 1 5 5 | 125 125 | 64828 | 0.137130 |
| 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | 0.126721 |
| 3 3 1 1 | 1 1 5 5 | 125 125 | 90479 | -0.137130 |
| 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | -0.126721 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9383
Printed all single excitations greater than 0.181064
Printed all double excitations greater than 0.084945
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1528 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5527 %
Double Excitation Contribution : 8.4473 %
||T1||/||T2|| : 3.2921
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 | | 0.605297 |
| 1 1 | 2 5 | 222 | | 0.553507 |
| 1 1 | 3 5 | 223 | | 0.212213 |
| 2 2 | 1 1 | 276 | | -0.277296 |
| 3 3 | 1 1 | 307 | | -0.277296 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | 0.059284 |
| 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | 0.073742 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9384
Printed all single excitations greater than 0.191366
Printed all double excitations greater than 0.058129
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.9049 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.7933 %
Double Excitation Contribution : 12.2067 %
||T1||/||T2|| : 2.6818
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 | | -0.518313 |
| 1 1 | 2 5 | 222 | | 0.721799 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.078354 |
| 2 2 1 1 | 1 1 5 5 | 125 125 | 64828 | 0.087744 |
| 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | 0.143045 |
| 3 3 1 1 | 1 1 5 5 | 125 125 | 90479 | 0.087744 |
| 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | 0.143045 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9231
Printed all single excitations greater than 0.187396
Printed all double excitations greater than 0.069876
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= 0.336358
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.335440 9.127777
2 0.336611 9.159646
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= 0.336611
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.335439 9.127764
2 0.336609 9.159604
Converged root to diff. 0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -124.249798352242294
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1278 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.1082 %
Double Excitation Contribution : 17.8918 %
||T1||/||T2|| : 2.1422
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 276 | | 0.587652 |
| 2 2 | 2 1 | 277 | | 0.230906 |
| 3 3 | 1 1 | 307 | | -0.587652 |
| 3 3 | 2 1 | 308 | | -0.230906 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.085866 |
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | 0.085866 |
| 2 2 1 1 | 1 1 5 5 | 125 125 | 64828 | 0.136320 |
| 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | 0.126039 |
| 3 3 1 1 | 1 1 5 5 | 125 125 | 90479 | -0.136320 |
| 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | -0.126039 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9386
Printed all single excitations greater than 0.181227
Printed all double excitations greater than 0.084597
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1596 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6194 %
Double Excitation Contribution : 8.3806 %
||T1||/||T2|| : 3.3064
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 | | 0.604934 |
| 1 1 | 2 5 | 222 | | 0.555006 |
| 1 1 | 3 5 | 223 | | 0.212374 |
| 2 2 | 1 1 | 276 | | -0.276885 |
| 3 3 | 1 1 | 307 | | -0.276885 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | 0.059212 |
| 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | 0.072774 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9387
Printed all single excitations greater than 0.191436
Printed all double excitations greater than 0.057899
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.335439
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.335441 9.127825
Converged root to diff. -0.000002 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -124.250966212408272
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1278 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.1082 %
Double Excitation Contribution : 17.8918 %
||T1||/||T2|| : 2.1422
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 276 | | 0.587652 |
| 2 2 | 2 1 | 277 | | 0.230906 |
| 3 3 | 1 1 | 307 | | -0.587652 |
| 3 3 | 2 1 | 308 | | -0.230906 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.085866 |
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | 0.085866 |
| 2 2 1 1 | 1 1 5 5 | 125 125 | 64828 | 0.136320 |
| 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | 0.126039 |
| 3 3 1 1 | 1 1 5 5 | 125 125 | 90479 | -0.136320 |
| 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | -0.126039 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9386
Printed all single excitations greater than 0.181227
Printed all double excitations greater than 0.084597
--------------------------
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= 0.344132
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2948005147 8.0219300695
2 0.3246514470 8.8342152588
3 0.3344718753 9.1014427065
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.291607095917740
@@ 1 2 -124.261756163563746
@@ 1 3 -124.251935735261682
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0219 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6166 %
Double Excitation Contribution (+/-): 0.2939 % / 1.0896 %
||T1||/||T2|| : 8.4430
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 | | 0.677930 |
| 1 1 | 2 5 | 222 | | 0.523769 |
| 1 1 | 3 5 | 223 | | 0.451608 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 4 4 | 168 166 | (-) 14194 | -0.009754 |
| 1 1 1 1 | 8 1 4 4 | 173 166 | (-) 15044 | -0.007999 |
| 1 1 1 1 | 3 1 5 4 | 223 166 | (+) 24919 | 0.006850 |
| 1 1 1 1 | 3 1 5 4 | 223 166 | (-) 24919 | 0.006830 |
| 1 1 1 1 | 5 1 5 4 | 225 166 | (+) 25366 | -0.010595 |
| 1 1 1 1 | 5 1 5 4 | 225 166 | (-) 25366 | -0.004766 |
| 1 1 1 1 | 7 1 5 4 | 227 166 | (+) 25817 | 0.005086 |
| 1 1 1 1 | 8 1 5 4 | 228 166 | (+) 26044 | 0.004779 |
| 1 1 1 1 | 3 2 4 4 | 168 167 | (-) 14195 | -0.004991 |
| 1 1 1 1 | 8 2 4 4 | 173 167 | (-) 15045 | -0.005577 |
| 1 1 1 1 | 1 2 5 4 | 221 167 | (-) 24477 | 0.007750 |
| 1 1 1 1 | 2 2 5 4 | 222 167 | (-) 24698 | 0.005913 |
| 1 1 1 1 | 3 2 5 4 | 223 167 | (+) 24920 | 0.006716 |
| 1 1 1 1 | 3 2 5 4 | 223 167 | (-) 24920 | 0.006443 |
| 1 1 1 1 | 5 2 5 4 | 225 167 | (+) 25367 | -0.006546 |
| 1 1 1 1 | 8 2 5 4 | 228 167 | (+) 26045 | 0.005187 |
| 1 1 1 1 | 1 3 5 4 | 221 168 | (-) 24478 | 0.005749 |
| 1 1 1 1 | 3 3 5 4 | 223 168 | (-) 24921 | 0.006777 |
| 1 1 1 1 | 5 3 5 4 | 225 168 | (-) 25368 | -0.005290 |
| 1 1 1 1 | 1 5 5 4 | 221 170 | (-) 24480 | -0.009116 |
| 1 1 1 1 | 2 5 5 4 | 222 170 | (-) 24701 | -0.005400 |
| 1 1 1 1 | 8 5 5 4 | 228 170 | (+) 26048 | -0.004930 |
| 1 1 1 1 | 1 7 5 4 | 221 172 | (-) 24482 | 0.004971 |
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.023242 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.020603 |
| 1 1 1 1 | 6 1 5 5 | 226 221 | (-) 25646 | 0.011523 |
| 1 1 1 1 | 7 1 5 5 | 227 221 | (-) 25872 | 0.017031 |
| 1 1 1 1 | 8 1 5 5 | 228 221 | (-) 26099 | 0.010371 |
| 1 1 1 1 | 11 1 5 5 | 231 221 | (-) 26786 | 0.008354 |
| 1 1 1 1 | 14 1 5 5 | 234 221 | (-) 27482 | 0.005654 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | 0.019074 |
| 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | 0.008490 |
| 1 1 1 1 | 7 2 5 5 | 227 222 | (-) 25873 | 0.010504 |
| 1 1 1 1 | 11 2 5 5 | 231 222 | (-) 26787 | 0.006018 |
| 1 1 1 1 | 5 3 5 5 | 225 223 | (-) 25423 | 0.007997 |
| 1 1 1 1 | 13 3 5 5 | 233 223 | (-) 27251 | 0.006465 |
| 1 1 1 1 | 13 5 5 5 | 233 225 | (-) 27253 | -0.005047 |
| 2 1 2 1 | 1 1 1 4 | 276 166 | (+) 38116 | 0.009095 |
| 2 1 2 1 | 1 1 1 4 | 276 166 | (-) 38116 | 0.012027 |
| 2 1 2 1 | 2 1 1 4 | 277 166 | (-) 38392 | 0.006093 |
| 2 1 2 1 | 3 1 1 4 | 278 166 | (-) 38669 | 0.004920 |
| 2 1 2 1 | 1 2 1 4 | 276 167 | (+) 38117 | 0.006861 |
| 2 1 2 1 | 1 2 1 4 | 276 167 | (-) 38117 | 0.010110 |
| 2 1 2 1 | 2 2 1 4 | 277 167 | (-) 38393 | 0.005047 |
| 2 1 2 1 | 1 3 1 4 | 276 168 | (+) 38118 | 0.004747 |
| 2 1 2 1 | 1 3 1 4 | 276 168 | (-) 38118 | 0.008101 |
| 2 1 2 1 | 1 1 1 5 | 276 221 | (+) 38171 | 0.011357 |
| 2 1 2 1 | 1 1 1 5 | 276 221 | (-) 38171 | 0.014719 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | (+) 38447 | 0.009711 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.014377 |
| 2 1 2 1 | 4 1 1 5 | 279 221 | (+) 39002 | -0.005650 |
| 2 1 2 1 | 4 1 1 5 | 279 221 | (-) 39002 | -0.007868 |
| 2 1 2 1 | 5 1 1 5 | 280 221 | (-) 39281 | -0.004723 |
| 2 1 2 1 | 1 2 1 5 | 276 222 | (+) 38172 | 0.009704 |
| 2 1 2 1 | 1 2 1 5 | 276 222 | (-) 38172 | 0.012196 |
| 2 1 2 1 | 2 2 1 5 | 277 222 | (+) 38448 | 0.006600 |
| 2 1 2 1 | 2 2 1 5 | 277 222 | (-) 38448 | 0.010538 |
| 2 1 2 1 | 4 2 1 5 | 279 222 | (-) 39003 | -0.005319 |
| 2 1 2 1 | 1 3 1 5 | 276 223 | (+) 38173 | 0.005425 |
| 2 1 2 1 | 1 5 1 5 | 276 225 | (+) 38175 | -0.009371 |
| 2 1 2 1 | 1 5 1 5 | 276 225 | (-) 38175 | -0.008676 |
| 3 1 3 1 | 1 1 1 4 | 307 166 | (+) 47137 | 0.009095 |
| 3 1 3 1 | 1 1 1 4 | 307 166 | (-) 47137 | 0.012027 |
| 3 1 3 1 | 2 1 1 4 | 308 166 | (-) 47444 | 0.006093 |
| 3 1 3 1 | 3 1 1 4 | 309 166 | (-) 47752 | 0.004920 |
| 3 1 3 1 | 1 2 1 4 | 307 167 | (+) 47138 | 0.006861 |
| 3 1 3 1 | 1 2 1 4 | 307 167 | (-) 47138 | 0.010110 |
| 3 1 3 1 | 2 2 1 4 | 308 167 | (-) 47445 | 0.005047 |
| 3 1 3 1 | 1 3 1 4 | 307 168 | (+) 47139 | 0.004747 |
| 3 1 3 1 | 1 3 1 4 | 307 168 | (-) 47139 | 0.008101 |
| 3 1 3 1 | 1 1 1 5 | 307 221 | (+) 47192 | 0.011357 |
| 3 1 3 1 | 1 1 1 5 | 307 221 | (-) 47192 | 0.014719 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | (+) 47499 | 0.009711 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.014377 |
| 3 1 3 1 | 4 1 1 5 | 310 221 | (+) 48116 | -0.005650 |
| 3 1 3 1 | 4 1 1 5 | 310 221 | (-) 48116 | -0.007868 |
| 3 1 3 1 | 5 1 1 5 | 311 221 | (-) 48426 | -0.004723 |
| 3 1 3 1 | 1 2 1 5 | 307 222 | (+) 47193 | 0.009704 |
| 3 1 3 1 | 1 2 1 5 | 307 222 | (-) 47193 | 0.012196 |
| 3 1 3 1 | 2 2 1 5 | 308 222 | (+) 47500 | 0.006600 |
| 3 1 3 1 | 2 2 1 5 | 308 222 | (-) 47500 | 0.010538 |
| 3 1 3 1 | 4 2 1 5 | 310 222 | (-) 48117 | -0.005319 |
| 3 1 3 1 | 1 3 1 5 | 307 223 | (+) 47194 | 0.005425 |
| 3 1 3 1 | 1 5 1 5 | 307 225 | (+) 47196 | -0.009371 |
| 3 1 3 1 | 1 5 1 5 | 307 225 | (-) 47196 | -0.008676 |
| 2 2 1 1 | 1 1 5 4 | 125 94 | (-) 64797 | -0.012410 |
| 2 2 1 1 | 3 1 5 4 | 127 94 | (-) 65048 | -0.007058 |
| 2 2 1 1 | 1 2 5 4 | 125 95 | (-) 64798 | -0.008736 |
| 2 2 1 1 | 3 2 5 4 | 127 95 | (-) 65049 | -0.005250 |
| 2 2 1 1 | 2 1 5 5 | 126 125 | (-) 64953 | 0.006277 |
| 2 2 1 1 | 3 1 5 5 | 127 125 | (-) 65079 | -0.013779 |
| 2 2 1 1 | 6 1 5 5 | 130 125 | (-) 65463 | 0.006921 |
| 2 2 1 1 | 3 2 5 5 | 127 126 | (-) 65080 | -0.007509 |
| 1 2 2 1 | 1 1 1 5 | 156 125 | (-) 69168 | -0.014387 |
| 1 2 2 1 | 2 1 1 5 | 157 125 | (-) 69324 | -0.010700 |
| 1 2 2 1 | 3 1 1 5 | 158 125 | (-) 69481 | -0.008174 |
| 1 2 2 1 | 5 1 1 5 | 160 125 | (-) 69798 | 0.004830 |
| 1 2 2 1 | 1 2 1 5 | 156 126 | (-) 69169 | -0.006637 |
| 1 2 2 1 | 2 2 1 5 | 157 126 | (-) 69325 | -0.005565 |
| 3 3 1 1 | 1 1 5 4 | 125 94 | (-) 90448 | -0.012410 |
| 3 3 1 1 | 3 1 5 4 | 127 94 | (-) 90699 | -0.007058 |
| 3 3 1 1 | 1 2 5 4 | 125 95 | (-) 90449 | -0.008736 |
| 3 3 1 1 | 3 2 5 4 | 127 95 | (-) 90700 | -0.005250 |
| 3 3 1 1 | 2 1 5 5 | 126 125 | (-) 90604 | 0.006277 |
| 3 3 1 1 | 3 1 5 5 | 127 125 | (-) 90730 | -0.013779 |
| 3 3 1 1 | 6 1 5 5 | 130 125 | (-) 91114 | 0.006921 |
| 3 3 1 1 | 3 2 5 5 | 127 126 | (-) 90731 | -0.007509 |
| 1 3 3 1 | 1 1 1 5 | 172 125 | (-) 97435 | -0.014387 |
| 1 3 3 1 | 2 1 1 5 | 173 125 | (-) 97607 | -0.010700 |
| 1 3 3 1 | 3 1 1 5 | 174 125 | (-) 97780 | -0.008174 |
| 1 3 3 1 | 5 1 1 5 | 176 125 | (-) 98129 | 0.004830 |
| 1 3 3 1 | 1 2 1 5 | 172 126 | (-) 97436 | -0.006637 |
| 1 3 3 1 | 2 2 1 5 | 173 126 | (-) 97608 | -0.005565 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.198612
Printed all double excitations greater than 0.004705
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8342 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0043 %
Double Excitation Contribution (+/-): 1.8778 % / 2.1179 %
||T1||/||T2|| : 4.9017
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 276 | | 0.628699 |
| 2 2 | 2 1 | 277 | | 0.246126 |
| 3 3 | 1 1 | 307 | | 0.628699 |
| 3 3 | 2 1 | 308 | | 0.246126 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.070194 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9574
Printed all single excitations greater than 0.195964
Printed all double excitations greater than 0.039978
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.1014 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7091 %
Double Excitation Contribution (+/-): 1.1279 % / 3.1630 %
||T1||/||T2|| : 4.7228
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 276 | | 0.636009 |
| 2 2 | 2 1 | 277 | | 0.246932 |
| 3 3 | 1 1 | 307 | | -0.636009 |
| 3 3 | 2 1 | 308 | | -0.246932 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 307 276 | (-) 47247 | -0.079593 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.195662
Printed all double excitations greater than 0.041429
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= 0.334472
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.294833 8.022805
2 0.324683 8.835068
3 0.334515 9.102624
Converged root to diff. -0.000043 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -124.251892320962540
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0228 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6166 %
Double Excitation Contribution (+/-): 0.2939 % / 1.0895 %
||T1||/||T2|| : 8.4430
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 | | 0.677925 |
| 1 1 | 2 5 | 222 | | 0.523771 |
| 1 1 | 3 5 | 223 | | 0.451607 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 4 4 | 168 166 | (-) 14194 | -0.009754 |
| 1 1 1 1 | 8 1 4 4 | 173 166 | (-) 15044 | -0.007999 |
| 1 1 1 1 | 3 1 5 4 | 223 166 | (+) 24919 | 0.006850 |
| 1 1 1 1 | 3 1 5 4 | 223 166 | (-) 24919 | 0.006830 |
| 1 1 1 1 | 5 1 5 4 | 225 166 | (+) 25366 | -0.010595 |
| 1 1 1 1 | 5 1 5 4 | 225 166 | (-) 25366 | -0.004766 |
| 1 1 1 1 | 7 1 5 4 | 227 166 | (+) 25817 | 0.005086 |
| 1 1 1 1 | 8 1 5 4 | 228 166 | (+) 26044 | 0.004779 |
| 1 1 1 1 | 3 2 4 4 | 168 167 | (-) 14195 | -0.004992 |
| 1 1 1 1 | 8 2 4 4 | 173 167 | (-) 15045 | -0.005577 |
| 1 1 1 1 | 1 2 5 4 | 221 167 | (-) 24477 | 0.007750 |
| 1 1 1 1 | 2 2 5 4 | 222 167 | (-) 24698 | 0.005913 |
| 1 1 1 1 | 3 2 5 4 | 223 167 | (+) 24920 | 0.006716 |
| 1 1 1 1 | 3 2 5 4 | 223 167 | (-) 24920 | 0.006443 |
| 1 1 1 1 | 5 2 5 4 | 225 167 | (+) 25367 | -0.006546 |
| 1 1 1 1 | 8 2 5 4 | 228 167 | (+) 26045 | 0.005187 |
| 1 1 1 1 | 1 3 5 4 | 221 168 | (-) 24478 | 0.005749 |
| 1 1 1 1 | 3 3 5 4 | 223 168 | (-) 24921 | 0.006777 |
| 1 1 1 1 | 5 3 5 4 | 225 168 | (-) 25368 | -0.005290 |
| 1 1 1 1 | 1 5 5 4 | 221 170 | (-) 24480 | -0.009116 |
| 1 1 1 1 | 2 5 5 4 | 222 170 | (-) 24701 | -0.005400 |
| 1 1 1 1 | 8 5 5 4 | 228 170 | (+) 26048 | -0.004930 |
| 1 1 1 1 | 1 7 5 4 | 221 172 | (-) 24482 | 0.004971 |
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.023242 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.020603 |
| 1 1 1 1 | 6 1 5 5 | 226 221 | (-) 25646 | 0.011523 |
| 1 1 1 1 | 7 1 5 5 | 227 221 | (-) 25872 | 0.017031 |
| 1 1 1 1 | 8 1 5 5 | 228 221 | (-) 26099 | 0.010371 |
| 1 1 1 1 | 11 1 5 5 | 231 221 | (-) 26786 | 0.008354 |
| 1 1 1 1 | 14 1 5 5 | 234 221 | (-) 27482 | 0.005654 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | 0.019074 |
| 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | 0.008490 |
| 1 1 1 1 | 7 2 5 5 | 227 222 | (-) 25873 | 0.010504 |
| 1 1 1 1 | 11 2 5 5 | 231 222 | (-) 26787 | 0.006018 |
| 1 1 1 1 | 5 3 5 5 | 225 223 | (-) 25423 | 0.007997 |
| 1 1 1 1 | 13 3 5 5 | 233 223 | (-) 27251 | 0.006465 |
| 1 1 1 1 | 13 5 5 5 | 233 225 | (-) 27253 | -0.005047 |
| 2 1 2 1 | 1 1 1 4 | 276 166 | (+) 38116 | 0.009095 |
| 2 1 2 1 | 1 1 1 4 | 276 166 | (-) 38116 | 0.012027 |
| 2 1 2 1 | 2 1 1 4 | 277 166 | (-) 38392 | 0.006093 |
| 2 1 2 1 | 3 1 1 4 | 278 166 | (-) 38669 | 0.004920 |
| 2 1 2 1 | 1 2 1 4 | 276 167 | (+) 38117 | 0.006862 |
| 2 1 2 1 | 1 2 1 4 | 276 167 | (-) 38117 | 0.010110 |
| 2 1 2 1 | 2 2 1 4 | 277 167 | (-) 38393 | 0.005047 |
| 2 1 2 1 | 1 3 1 4 | 276 168 | (+) 38118 | 0.004747 |
| 2 1 2 1 | 1 3 1 4 | 276 168 | (-) 38118 | 0.008101 |
| 2 1 2 1 | 1 1 1 5 | 276 221 | (+) 38171 | 0.011358 |
| 2 1 2 1 | 1 1 1 5 | 276 221 | (-) 38171 | 0.014718 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | (+) 38447 | 0.009711 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.014377 |
| 2 1 2 1 | 4 1 1 5 | 279 221 | (+) 39002 | -0.005650 |
| 2 1 2 1 | 4 1 1 5 | 279 221 | (-) 39002 | -0.007868 |
| 2 1 2 1 | 5 1 1 5 | 280 221 | (-) 39281 | -0.004723 |
| 2 1 2 1 | 1 2 1 5 | 276 222 | (+) 38172 | 0.009704 |
| 2 1 2 1 | 1 2 1 5 | 276 222 | (-) 38172 | 0.012196 |
| 2 1 2 1 | 2 2 1 5 | 277 222 | (+) 38448 | 0.006600 |
| 2 1 2 1 | 2 2 1 5 | 277 222 | (-) 38448 | 0.010538 |
| 2 1 2 1 | 4 2 1 5 | 279 222 | (-) 39003 | -0.005319 |
| 2 1 2 1 | 1 3 1 5 | 276 223 | (+) 38173 | 0.005425 |
| 2 1 2 1 | 1 5 1 5 | 276 225 | (+) 38175 | -0.009372 |
| 2 1 2 1 | 1 5 1 5 | 276 225 | (-) 38175 | -0.008675 |
| 3 1 3 1 | 1 1 1 4 | 307 166 | (+) 47137 | 0.009095 |
| 3 1 3 1 | 1 1 1 4 | 307 166 | (-) 47137 | 0.012027 |
| 3 1 3 1 | 2 1 1 4 | 308 166 | (-) 47444 | 0.006093 |
| 3 1 3 1 | 3 1 1 4 | 309 166 | (-) 47752 | 0.004920 |
| 3 1 3 1 | 1 2 1 4 | 307 167 | (+) 47138 | 0.006862 |
| 3 1 3 1 | 1 2 1 4 | 307 167 | (-) 47138 | 0.010110 |
| 3 1 3 1 | 2 2 1 4 | 308 167 | (-) 47445 | 0.005047 |
| 3 1 3 1 | 1 3 1 4 | 307 168 | (+) 47139 | 0.004747 |
| 3 1 3 1 | 1 3 1 4 | 307 168 | (-) 47139 | 0.008101 |
| 3 1 3 1 | 1 1 1 5 | 307 221 | (+) 47192 | 0.011358 |
| 3 1 3 1 | 1 1 1 5 | 307 221 | (-) 47192 | 0.014718 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | (+) 47499 | 0.009711 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.014377 |
| 3 1 3 1 | 4 1 1 5 | 310 221 | (+) 48116 | -0.005650 |
| 3 1 3 1 | 4 1 1 5 | 310 221 | (-) 48116 | -0.007868 |
| 3 1 3 1 | 5 1 1 5 | 311 221 | (-) 48426 | -0.004723 |
| 3 1 3 1 | 1 2 1 5 | 307 222 | (+) 47193 | 0.009704 |
| 3 1 3 1 | 1 2 1 5 | 307 222 | (-) 47193 | 0.012196 |
| 3 1 3 1 | 2 2 1 5 | 308 222 | (+) 47500 | 0.006600 |
| 3 1 3 1 | 2 2 1 5 | 308 222 | (-) 47500 | 0.010538 |
| 3 1 3 1 | 4 2 1 5 | 310 222 | (-) 48117 | -0.005319 |
| 3 1 3 1 | 1 3 1 5 | 307 223 | (+) 47194 | 0.005425 |
| 3 1 3 1 | 1 5 1 5 | 307 225 | (+) 47196 | -0.009372 |
| 3 1 3 1 | 1 5 1 5 | 307 225 | (-) 47196 | -0.008675 |
| 2 2 1 1 | 1 1 5 4 | 125 94 | (-) 64797 | -0.012410 |
| 2 2 1 1 | 3 1 5 4 | 127 94 | (-) 65048 | -0.007058 |
| 2 2 1 1 | 1 2 5 4 | 125 95 | (-) 64798 | -0.008736 |
| 2 2 1 1 | 3 2 5 4 | 127 95 | (-) 65049 | -0.005250 |
| 2 2 1 1 | 2 1 5 5 | 126 125 | (-) 64953 | 0.006276 |
| 2 2 1 1 | 3 1 5 5 | 127 125 | (-) 65079 | -0.013779 |
| 2 2 1 1 | 6 1 5 5 | 130 125 | (-) 65463 | 0.006921 |
| 2 2 1 1 | 3 2 5 5 | 127 126 | (-) 65080 | -0.007509 |
| 1 2 2 1 | 1 1 1 5 | 156 125 | (-) 69168 | -0.014387 |
| 1 2 2 1 | 2 1 1 5 | 157 125 | (-) 69324 | -0.010699 |
| 1 2 2 1 | 3 1 1 5 | 158 125 | (-) 69481 | -0.008174 |
| 1 2 2 1 | 5 1 1 5 | 160 125 | (-) 69798 | 0.004830 |
| 1 2 2 1 | 1 2 1 5 | 156 126 | (-) 69169 | -0.006637 |
| 1 2 2 1 | 2 2 1 5 | 157 126 | (-) 69325 | -0.005565 |
| 3 3 1 1 | 1 1 5 4 | 125 94 | (-) 90448 | -0.012410 |
| 3 3 1 1 | 3 1 5 4 | 127 94 | (-) 90699 | -0.007058 |
| 3 3 1 1 | 1 2 5 4 | 125 95 | (-) 90449 | -0.008736 |
| 3 3 1 1 | 3 2 5 4 | 127 95 | (-) 90700 | -0.005250 |
| 3 3 1 1 | 2 1 5 5 | 126 125 | (-) 90604 | 0.006276 |
| 3 3 1 1 | 3 1 5 5 | 127 125 | (-) 90730 | -0.013779 |
| 3 3 1 1 | 6 1 5 5 | 130 125 | (-) 91114 | 0.006921 |
| 3 3 1 1 | 3 2 5 5 | 127 126 | (-) 90731 | -0.007509 |
| 1 3 3 1 | 1 1 1 5 | 172 125 | (-) 97435 | -0.014387 |
| 1 3 3 1 | 2 1 1 5 | 173 125 | (-) 97607 | -0.010699 |
| 1 3 3 1 | 3 1 1 5 | 174 125 | (-) 97780 | -0.008174 |
| 1 3 3 1 | 5 1 1 5 | 176 125 | (-) 98129 | 0.004830 |
| 1 3 3 1 | 1 2 1 5 | 172 126 | (-) 97436 | -0.006637 |
| 1 3 3 1 | 2 2 1 5 | 173 126 | (-) 97608 | -0.005565 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.198612
Printed all double excitations greater than 0.004705
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8351 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0152 %
Double Excitation Contribution (+/-): 1.8705 % / 2.1143 %
||T1||/||T2|| : 4.9087
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 276 | | 0.628742 |
| 2 2 | 2 1 | 277 | | 0.246132 |
| 3 3 | 1 1 | 307 | | 0.628742 |
| 3 3 | 2 1 | 308 | | 0.246132 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.069958 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9574
Printed all single excitations greater than 0.195975
Printed all double excitations greater than 0.039924
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.1026 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7209 %
Double Excitation Contribution (+/-): 1.1250 % / 3.1541 %
||T1||/||T2|| : 4.7296
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 276 | | 0.636058 |
| 2 2 | 2 1 | 277 | | 0.246924 |
| 3 3 | 1 1 | 307 | | -0.636058 |
| 3 3 | 2 1 | 308 | | -0.246924 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 307 276 | (-) 47247 | -0.079355 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.195674
Printed all double excitations greater than 0.041372
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= 0.324683
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.294894 8.024481
2 0.324719 8.836062
Converged root to diff. -0.000037 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -124.261688280584835
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0245 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6190 %
Double Excitation Contribution (+/-): 0.2933 % / 1.0878 %
||T1||/||T2|| : 8.4504
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 | | 0.677919 |
| 1 1 | 2 5 | 222 | | 0.523775 |
| 1 1 | 3 5 | 223 | | 0.451630 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 4 4 | 168 166 | (-) 14194 | -0.009740 |
| 1 1 1 1 | 8 1 4 4 | 173 166 | (-) 15044 | -0.007994 |
| 1 1 1 1 | 3 1 5 4 | 223 166 | (+) 24919 | 0.006844 |
| 1 1 1 1 | 3 1 5 4 | 223 166 | (-) 24919 | 0.006824 |
| 1 1 1 1 | 5 1 5 4 | 225 166 | (+) 25366 | -0.010585 |
| 1 1 1 1 | 5 1 5 4 | 225 166 | (-) 25366 | -0.004763 |
| 1 1 1 1 | 7 1 5 4 | 227 166 | (+) 25817 | 0.005082 |
| 1 1 1 1 | 8 1 5 4 | 228 166 | (+) 26044 | 0.004777 |
| 1 1 1 1 | 3 2 4 4 | 168 167 | (-) 14195 | -0.004985 |
| 1 1 1 1 | 8 2 4 4 | 173 167 | (-) 15045 | -0.005573 |
| 1 1 1 1 | 1 2 5 4 | 221 167 | (-) 24477 | 0.007749 |
| 1 1 1 1 | 2 2 5 4 | 222 167 | (-) 24698 | 0.005906 |
| 1 1 1 1 | 3 2 5 4 | 223 167 | (+) 24920 | 0.006708 |
| 1 1 1 1 | 3 2 5 4 | 223 167 | (-) 24920 | 0.006440 |
| 1 1 1 1 | 5 2 5 4 | 225 167 | (+) 25367 | -0.006539 |
| 1 1 1 1 | 8 2 5 4 | 228 167 | (+) 26045 | 0.005184 |
| 1 1 1 1 | 1 3 5 4 | 221 168 | (-) 24478 | 0.005743 |
| 1 1 1 1 | 3 3 5 4 | 223 168 | (-) 24921 | 0.006773 |
| 1 1 1 1 | 5 3 5 4 | 225 168 | (-) 25368 | -0.005288 |
| 1 1 1 1 | 1 5 5 4 | 221 170 | (-) 24480 | -0.009107 |
| 1 1 1 1 | 2 5 5 4 | 222 170 | (-) 24701 | -0.005397 |
| 1 1 1 1 | 8 5 5 4 | 228 170 | (+) 26048 | -0.004929 |
| 1 1 1 1 | 1 7 5 4 | 221 172 | (-) 24482 | 0.004963 |
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.023230 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.020594 |
| 1 1 1 1 | 6 1 5 5 | 226 221 | (-) 25646 | 0.011521 |
| 1 1 1 1 | 7 1 5 5 | 227 221 | (-) 25872 | 0.017027 |
| 1 1 1 1 | 8 1 5 5 | 228 221 | (-) 26099 | 0.010368 |
| 1 1 1 1 | 11 1 5 5 | 231 221 | (-) 26786 | 0.008353 |
| 1 1 1 1 | 14 1 5 5 | 234 221 | (-) 27482 | 0.005653 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | 0.019070 |
| 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | 0.008488 |
| 1 1 1 1 | 7 2 5 5 | 227 222 | (-) 25873 | 0.010502 |
| 1 1 1 1 | 11 2 5 5 | 231 222 | (-) 26787 | 0.006017 |
| 1 1 1 1 | 5 3 5 5 | 225 223 | (-) 25423 | 0.007993 |
| 1 1 1 1 | 13 3 5 5 | 233 223 | (-) 27251 | 0.006463 |
| 1 1 1 1 | 13 5 5 5 | 233 225 | (-) 27253 | -0.005047 |
| 2 1 2 1 | 1 1 1 4 | 276 166 | (+) 38116 | 0.009068 |
| 2 1 2 1 | 1 1 1 4 | 276 166 | (-) 38116 | 0.011993 |
| 2 1 2 1 | 2 1 1 4 | 277 166 | (-) 38392 | 0.006082 |
| 2 1 2 1 | 3 1 1 4 | 278 166 | (-) 38669 | 0.004911 |
| 2 1 2 1 | 1 2 1 4 | 276 167 | (+) 38117 | 0.006841 |
| 2 1 2 1 | 1 2 1 4 | 276 167 | (-) 38117 | 0.010085 |
| 2 1 2 1 | 2 2 1 4 | 277 167 | (-) 38393 | 0.005039 |
| 2 1 2 1 | 1 3 1 4 | 276 168 | (+) 38118 | 0.004732 |
| 2 1 2 1 | 1 3 1 4 | 276 168 | (-) 38118 | 0.008085 |
| 2 1 2 1 | 1 1 1 5 | 276 221 | (+) 38171 | 0.011345 |
| 2 1 2 1 | 1 1 1 5 | 276 221 | (-) 38171 | 0.014693 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | (+) 38447 | 0.009698 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.014352 |
| 2 1 2 1 | 4 1 1 5 | 279 221 | (+) 39002 | -0.005644 |
| 2 1 2 1 | 4 1 1 5 | 279 221 | (-) 39002 | -0.007856 |
| 2 1 2 1 | 5 1 1 5 | 280 221 | (-) 39281 | -0.004718 |
| 2 1 2 1 | 1 2 1 5 | 276 222 | (+) 38172 | 0.009694 |
| 2 1 2 1 | 1 2 1 5 | 276 222 | (-) 38172 | 0.012178 |
| 2 1 2 1 | 2 2 1 5 | 277 222 | (+) 38448 | 0.006590 |
| 2 1 2 1 | 2 2 1 5 | 277 222 | (-) 38448 | 0.010522 |
| 2 1 2 1 | 4 2 1 5 | 279 222 | (-) 39003 | -0.005312 |
| 2 1 2 1 | 1 3 1 5 | 276 223 | (+) 38173 | 0.005426 |
| 2 1 2 1 | 1 5 1 5 | 276 225 | (+) 38175 | -0.009366 |
| 2 1 2 1 | 1 5 1 5 | 276 225 | (-) 38175 | -0.008667 |
| 3 1 3 1 | 1 1 1 4 | 307 166 | (+) 47137 | 0.009068 |
| 3 1 3 1 | 1 1 1 4 | 307 166 | (-) 47137 | 0.011993 |
| 3 1 3 1 | 2 1 1 4 | 308 166 | (-) 47444 | 0.006082 |
| 3 1 3 1 | 3 1 1 4 | 309 166 | (-) 47752 | 0.004911 |
| 3 1 3 1 | 1 2 1 4 | 307 167 | (+) 47138 | 0.006841 |
| 3 1 3 1 | 1 2 1 4 | 307 167 | (-) 47138 | 0.010085 |
| 3 1 3 1 | 2 2 1 4 | 308 167 | (-) 47445 | 0.005039 |
| 3 1 3 1 | 1 3 1 4 | 307 168 | (+) 47139 | 0.004732 |
| 3 1 3 1 | 1 3 1 4 | 307 168 | (-) 47139 | 0.008085 |
| 3 1 3 1 | 1 1 1 5 | 307 221 | (+) 47192 | 0.011345 |
| 3 1 3 1 | 1 1 1 5 | 307 221 | (-) 47192 | 0.014693 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | (+) 47499 | 0.009698 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.014352 |
| 3 1 3 1 | 4 1 1 5 | 310 221 | (+) 48116 | -0.005644 |
| 3 1 3 1 | 4 1 1 5 | 310 221 | (-) 48116 | -0.007856 |
| 3 1 3 1 | 5 1 1 5 | 311 221 | (-) 48426 | -0.004718 |
| 3 1 3 1 | 1 2 1 5 | 307 222 | (+) 47193 | 0.009694 |
| 3 1 3 1 | 1 2 1 5 | 307 222 | (-) 47193 | 0.012178 |
| 3 1 3 1 | 2 2 1 5 | 308 222 | (+) 47500 | 0.006590 |
| 3 1 3 1 | 2 2 1 5 | 308 222 | (-) 47500 | 0.010522 |
| 3 1 3 1 | 4 2 1 5 | 310 222 | (-) 48117 | -0.005312 |
| 3 1 3 1 | 1 3 1 5 | 307 223 | (+) 47194 | 0.005426 |
| 3 1 3 1 | 1 5 1 5 | 307 225 | (+) 47196 | -0.009366 |
| 3 1 3 1 | 1 5 1 5 | 307 225 | (-) 47196 | -0.008667 |
| 2 2 1 1 | 1 1 5 4 | 125 94 | (-) 64797 | -0.012395 |
| 2 2 1 1 | 3 1 5 4 | 127 94 | (-) 65048 | -0.007057 |
| 2 2 1 1 | 1 2 5 4 | 125 95 | (-) 64798 | -0.008729 |
| 2 2 1 1 | 3 2 5 4 | 127 95 | (-) 65049 | -0.005248 |
| 2 2 1 1 | 2 1 5 5 | 126 125 | (-) 64953 | 0.006276 |
| 2 2 1 1 | 3 1 5 5 | 127 125 | (-) 65079 | -0.013775 |
| 2 2 1 1 | 6 1 5 5 | 130 125 | (-) 65463 | 0.006920 |
| 2 2 1 1 | 3 2 5 5 | 127 126 | (-) 65080 | -0.007508 |
| 1 2 2 1 | 1 1 1 5 | 156 125 | (-) 69168 | -0.014368 |
| 1 2 2 1 | 2 1 1 5 | 157 125 | (-) 69324 | -0.010685 |
| 1 2 2 1 | 3 1 1 5 | 158 125 | (-) 69481 | -0.008164 |
| 1 2 2 1 | 5 1 1 5 | 160 125 | (-) 69798 | 0.004827 |
| 1 2 2 1 | 1 2 1 5 | 156 126 | (-) 69169 | -0.006632 |
| 1 2 2 1 | 2 2 1 5 | 157 126 | (-) 69325 | -0.005559 |
| 3 3 1 1 | 1 1 5 4 | 125 94 | (-) 90448 | -0.012395 |
| 3 3 1 1 | 3 1 5 4 | 127 94 | (-) 90699 | -0.007057 |
| 3 3 1 1 | 1 2 5 4 | 125 95 | (-) 90449 | -0.008729 |
| 3 3 1 1 | 3 2 5 4 | 127 95 | (-) 90700 | -0.005248 |
| 3 3 1 1 | 2 1 5 5 | 126 125 | (-) 90604 | 0.006276 |
| 3 3 1 1 | 3 1 5 5 | 127 125 | (-) 90730 | -0.013775 |
| 3 3 1 1 | 6 1 5 5 | 130 125 | (-) 91114 | 0.006920 |
| 3 3 1 1 | 3 2 5 5 | 127 126 | (-) 90731 | -0.007508 |
| 1 3 3 1 | 1 1 1 5 | 172 125 | (-) 97435 | -0.014368 |
| 1 3 3 1 | 2 1 1 5 | 173 125 | (-) 97607 | -0.010685 |
| 1 3 3 1 | 3 1 1 5 | 174 125 | (-) 97780 | -0.008164 |
| 1 3 3 1 | 5 1 1 5 | 176 125 | (-) 98129 | 0.004827 |
| 1 3 3 1 | 1 2 1 5 | 172 126 | (-) 97436 | -0.006632 |
| 1 3 3 1 | 2 2 1 5 | 173 126 | (-) 97608 | -0.005559 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.198614
Printed all double excitations greater than 0.004701
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8361 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0266 %
Double Excitation Contribution (+/-): 1.8630 % / 2.1104 %
||T1||/||T2|| : 4.9160
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 276 | | 0.628792 |
| 2 2 | 2 1 | 277 | | 0.246123 |
| 3 3 | 1 1 | 307 | | 0.628792 |
| 3 3 | 2 1 | 308 | | 0.246123 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.069719 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9575
Printed all single excitations greater than 0.195986
Printed all double excitations greater than 0.039867
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.294894
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.295058 8.028931
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.295058
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.295057 8.028917
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -124.291350329054168
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0289 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6266 %
Double Excitation Contribution (+/-): 0.2912 % / 1.0822 %
||T1||/||T2|| : 8.4743
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 | | 0.677877 |
| 1 1 | 2 5 | 222 | | 0.523709 |
| 1 1 | 3 5 | 223 | | 0.451833 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 4 4 | 168 166 | (-) 14194 | -0.009732 |
| 1 1 1 1 | 8 1 4 4 | 173 166 | (-) 15044 | -0.007997 |
| 1 1 1 1 | 3 1 5 4 | 223 166 | (+) 24919 | 0.006835 |
| 1 1 1 1 | 3 1 5 4 | 223 166 | (-) 24919 | 0.006824 |
| 1 1 1 1 | 5 1 5 4 | 225 166 | (+) 25366 | -0.010569 |
| 1 1 1 1 | 5 1 5 4 | 225 166 | (-) 25366 | -0.004763 |
| 1 1 1 1 | 7 1 5 4 | 227 166 | (+) 25817 | 0.005071 |
| 1 1 1 1 | 8 1 5 4 | 228 166 | (+) 26044 | 0.004781 |
| 1 1 1 1 | 3 2 4 4 | 168 167 | (-) 14195 | -0.004979 |
| 1 1 1 1 | 8 2 4 4 | 173 167 | (-) 15045 | -0.005575 |
| 1 1 1 1 | 1 2 5 4 | 221 167 | (-) 24477 | 0.007743 |
| 1 1 1 1 | 2 2 5 4 | 222 167 | (-) 24698 | 0.005892 |
| 1 1 1 1 | 3 2 5 4 | 223 167 | (+) 24920 | 0.006701 |
| 1 1 1 1 | 3 2 5 4 | 223 167 | (-) 24920 | 0.006439 |
| 1 1 1 1 | 5 2 5 4 | 225 167 | (+) 25367 | -0.006528 |
| 1 1 1 1 | 8 2 5 4 | 228 167 | (+) 26045 | 0.005185 |
| 1 1 1 1 | 1 3 5 4 | 221 168 | (-) 24478 | 0.005724 |
| 1 1 1 1 | 3 3 5 4 | 223 168 | (-) 24921 | 0.006766 |
| 1 1 1 1 | 5 3 5 4 | 225 168 | (-) 25368 | -0.005283 |
| 1 1 1 1 | 1 5 5 4 | 221 170 | (-) 24480 | -0.009089 |
| 1 1 1 1 | 2 5 5 4 | 222 170 | (-) 24701 | -0.005385 |
| 1 1 1 1 | 8 5 5 4 | 228 170 | (+) 26048 | -0.004928 |
| 1 1 1 1 | 1 7 5 4 | 221 172 | (-) 24482 | 0.004949 |
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.023205 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.020571 |
| 1 1 1 1 | 6 1 5 5 | 226 221 | (-) 25646 | 0.011521 |
| 1 1 1 1 | 7 1 5 5 | 227 221 | (-) 25872 | 0.017018 |
| 1 1 1 1 | 8 1 5 5 | 228 221 | (-) 26099 | 0.010362 |
| 1 1 1 1 | 11 1 5 5 | 231 221 | (-) 26786 | 0.008354 |
| 1 1 1 1 | 14 1 5 5 | 234 221 | (-) 27482 | 0.005653 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | 0.019059 |
| 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | 0.008484 |
| 1 1 1 1 | 7 2 5 5 | 227 222 | (-) 25873 | 0.010496 |
| 1 1 1 1 | 11 2 5 5 | 231 222 | (-) 26787 | 0.006016 |
| 1 1 1 1 | 5 3 5 5 | 225 223 | (-) 25423 | 0.007982 |
| 1 1 1 1 | 13 3 5 5 | 233 223 | (-) 27251 | 0.006462 |
| 1 1 1 1 | 13 5 5 5 | 233 225 | (-) 27253 | -0.005045 |
| 2 1 2 1 | 1 1 1 4 | 276 166 | (+) 38116 | 0.009014 |
| 2 1 2 1 | 1 1 1 4 | 276 166 | (-) 38116 | 0.011929 |
| 2 1 2 1 | 2 1 1 4 | 277 166 | (-) 38392 | 0.006048 |
| 2 1 2 1 | 3 1 1 4 | 278 166 | (-) 38669 | 0.004905 |
| 2 1 2 1 | 1 2 1 4 | 276 167 | (+) 38117 | 0.006803 |
| 2 1 2 1 | 1 2 1 4 | 276 167 | (-) 38117 | 0.010035 |
| 2 1 2 1 | 2 2 1 4 | 277 167 | (-) 38393 | 0.005012 |
| 2 1 2 1 | 1 3 1 4 | 276 168 | (+) 38118 | 0.004710 |
| 2 1 2 1 | 1 3 1 4 | 276 168 | (-) 38118 | 0.008056 |
| 2 1 2 1 | 1 1 1 5 | 276 221 | (+) 38171 | 0.011256 |
| 2 1 2 1 | 1 1 1 5 | 276 221 | (-) 38171 | 0.014575 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | (+) 38447 | 0.009631 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.014261 |
| 2 1 2 1 | 4 1 1 5 | 279 221 | (+) 39002 | -0.005614 |
| 2 1 2 1 | 4 1 1 5 | 279 221 | (-) 39002 | -0.007819 |
| 2 1 2 1 | 5 1 1 5 | 280 221 | (-) 39281 | -0.004711 |
| 2 1 2 1 | 1 2 1 5 | 276 222 | (+) 38172 | 0.009626 |
| 2 1 2 1 | 1 2 1 5 | 276 222 | (-) 38172 | 0.012091 |
| 2 1 2 1 | 2 2 1 5 | 277 222 | (+) 38448 | 0.006543 |
| 2 1 2 1 | 2 2 1 5 | 277 222 | (-) 38448 | 0.010455 |
| 2 1 2 1 | 4 2 1 5 | 279 222 | (-) 39003 | -0.005284 |
| 2 1 2 1 | 1 3 1 5 | 276 223 | (+) 38173 | 0.005393 |
| 2 1 2 1 | 1 5 1 5 | 276 225 | (+) 38175 | -0.009334 |
| 2 1 2 1 | 1 5 1 5 | 276 225 | (-) 38175 | -0.008639 |
| 3 1 3 1 | 1 1 1 4 | 307 166 | (+) 47137 | 0.009014 |
| 3 1 3 1 | 1 1 1 4 | 307 166 | (-) 47137 | 0.011929 |
| 3 1 3 1 | 2 1 1 4 | 308 166 | (-) 47444 | 0.006048 |
| 3 1 3 1 | 3 1 1 4 | 309 166 | (-) 47752 | 0.004905 |
| 3 1 3 1 | 1 2 1 4 | 307 167 | (+) 47138 | 0.006803 |
| 3 1 3 1 | 1 2 1 4 | 307 167 | (-) 47138 | 0.010035 |
| 3 1 3 1 | 2 2 1 4 | 308 167 | (-) 47445 | 0.005012 |
| 3 1 3 1 | 1 3 1 4 | 307 168 | (+) 47139 | 0.004710 |
| 3 1 3 1 | 1 3 1 4 | 307 168 | (-) 47139 | 0.008056 |
| 3 1 3 1 | 1 1 1 5 | 307 221 | (+) 47192 | 0.011256 |
| 3 1 3 1 | 1 1 1 5 | 307 221 | (-) 47192 | 0.014575 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | (+) 47499 | 0.009631 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.014261 |
| 3 1 3 1 | 4 1 1 5 | 310 221 | (+) 48116 | -0.005614 |
| 3 1 3 1 | 4 1 1 5 | 310 221 | (-) 48116 | -0.007819 |
| 3 1 3 1 | 5 1 1 5 | 311 221 | (-) 48426 | -0.004711 |
| 3 1 3 1 | 1 2 1 5 | 307 222 | (+) 47193 | 0.009626 |
| 3 1 3 1 | 1 2 1 5 | 307 222 | (-) 47193 | 0.012091 |
| 3 1 3 1 | 2 2 1 5 | 308 222 | (+) 47500 | 0.006543 |
| 3 1 3 1 | 2 2 1 5 | 308 222 | (-) 47500 | 0.010455 |
| 3 1 3 1 | 4 2 1 5 | 310 222 | (-) 48117 | -0.005284 |
| 3 1 3 1 | 1 3 1 5 | 307 223 | (+) 47194 | 0.005393 |
| 3 1 3 1 | 1 5 1 5 | 307 225 | (+) 47196 | -0.009334 |
| 3 1 3 1 | 1 5 1 5 | 307 225 | (-) 47196 | -0.008639 |
| 2 2 1 1 | 1 1 5 4 | 125 94 | (-) 64797 | -0.012331 |
| 2 2 1 1 | 3 1 5 4 | 127 94 | (-) 65048 | -0.007053 |
| 2 2 1 1 | 1 2 5 4 | 125 95 | (-) 64798 | -0.008697 |
| 2 2 1 1 | 3 2 5 4 | 127 95 | (-) 65049 | -0.005245 |
| 2 2 1 1 | 2 1 5 5 | 126 125 | (-) 64953 | 0.006279 |
| 2 2 1 1 | 3 1 5 5 | 127 125 | (-) 65079 | -0.013766 |
| 2 2 1 1 | 6 1 5 5 | 130 125 | (-) 65463 | 0.006919 |
| 2 2 1 1 | 3 2 5 5 | 127 126 | (-) 65080 | -0.007504 |
| 1 2 2 1 | 1 1 1 5 | 156 125 | (-) 69168 | -0.014277 |
| 1 2 2 1 | 2 1 1 5 | 157 125 | (-) 69324 | -0.010622 |
| 1 2 2 1 | 3 1 1 5 | 158 125 | (-) 69481 | -0.008126 |
| 1 2 2 1 | 5 1 1 5 | 160 125 | (-) 69798 | 0.004811 |
| 1 2 2 1 | 1 2 1 5 | 156 126 | (-) 69169 | -0.006588 |
| 1 2 2 1 | 2 2 1 5 | 157 126 | (-) 69325 | -0.005527 |
| 3 3 1 1 | 1 1 5 4 | 125 94 | (-) 90448 | -0.012331 |
| 3 3 1 1 | 3 1 5 4 | 127 94 | (-) 90699 | -0.007053 |
| 3 3 1 1 | 1 2 5 4 | 125 95 | (-) 90449 | -0.008697 |
| 3 3 1 1 | 3 2 5 4 | 127 95 | (-) 90700 | -0.005245 |
| 3 3 1 1 | 2 1 5 5 | 126 125 | (-) 90604 | 0.006279 |
| 3 3 1 1 | 3 1 5 5 | 127 125 | (-) 90730 | -0.013766 |
| 3 3 1 1 | 6 1 5 5 | 130 125 | (-) 91114 | 0.006919 |
| 3 3 1 1 | 3 2 5 5 | 127 126 | (-) 90731 | -0.007504 |
| 1 3 3 1 | 1 1 1 5 | 172 125 | (-) 97435 | -0.014277 |
| 1 3 3 1 | 2 1 1 5 | 173 125 | (-) 97607 | -0.010622 |
| 1 3 3 1 | 3 1 1 5 | 174 125 | (-) 97780 | -0.008126 |
| 1 3 3 1 | 5 1 1 5 | 176 125 | (-) 98129 | 0.004811 |
| 1 3 3 1 | 1 2 1 5 | 172 126 | (-) 97436 | -0.006588 |
| 1 3 3 1 | 2 2 1 5 | 173 126 | (-) 97608 | -0.005527 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.198622
Printed all double excitations greater than 0.004688
*******************************************************************************
--------------------------
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= 0.459702
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2213587166 6.0234770860
2 0.4028477695 10.9620454329
3 0.4422887530 12.0352891898
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.365048893956626
@@ 2 2 -124.183559841112881
@@ 2 3 -124.144118857564635
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0235 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3979 %
Double Excitation Contribution : 6.6021 %
||T1||/||T2|| : 3.7612
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 | | 0.898836 |
| 2 1 | 2 5 | 126 | | 0.303772 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.063248 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | 0.102614 |
| 1 1 2 1 | 47 21 1 4 | 202 186 | 42012 | -0.054917 |
| 3 3 2 1 | 25 10 1 4 | 105 103 | 90751 | 0.054917 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9596
Printed all single excitations greater than 0.193285
Printed all double excitations greater than 0.051389
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9620 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.7657 %
Double Excitation Contribution : 11.2343 %
||T1||/||T2|| : 2.8109
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 | | -0.321970 |
| 2 1 | 2 5 | 126 | | 0.839627 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.099232 |
| 2 1 1 1 | 24 23 3 4 | 86 188 | 42348 | 0.069921 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.163115 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.119620 |
| 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | -0.084823 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9335
Printed all single excitations greater than 0.188431
Printed all double excitations greater than 0.067035
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.0353 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.7491 %
Double Excitation Contribution : 23.2509 %
||T1||/||T2|| : 1.8168
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 | | 0.190041 |
| 2 1 | 1 4 | 94 | | 0.733997 |
| 2 1 | 2 4 | 95 | | 0.267783 |
| 2 1 | 2 5 | 126 | | 0.234526 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.227784 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.131152 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.104037 |
| 4 1 1 3 | 13 7 5 1 | 77 178 | 101373 | 0.109504 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8908
Printed all single excitations greater than 0.175213
Printed all double excitations greater than 0.096438
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= 0.442289
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.221413 6.024949
2 0.402958 10.965051
3 0.442503 12.041125
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= 0.442503
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.221412 6.024934
2 0.402957 10.965020
3 0.442501 12.041061
Converged root to diff. 0.000002 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -124.143906749430542
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0249 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4074 %
Double Excitation Contribution : 6.5926 %
||T1||/||T2|| : 3.7641
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 | | 0.898841 |
| 2 1 | 2 5 | 126 | | 0.303876 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.063201 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | 0.102577 |
| 1 1 2 1 | 47 21 1 4 | 202 186 | 42012 | -0.054900 |
| 3 3 2 1 | 25 10 1 4 | 105 103 | 90751 | 0.054900 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9596
Printed all single excitations greater than 0.193295
Printed all double excitations greater than 0.051352
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9650 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.8186 %
Double Excitation Contribution : 11.1814 %
||T1||/||T2|| : 2.8184
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 | | -0.322324 |
| 2 1 | 2 5 | 126 | | 0.840025 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.098305 |
| 2 1 1 1 | 24 23 3 4 | 86 188 | 42348 | 0.069971 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.162955 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.119646 |
| 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | -0.084827 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9339
Printed all single excitations greater than 0.188487
Printed all double excitations greater than 0.066877
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.0411 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.9300 %
Double Excitation Contribution : 23.0700 %
||T1||/||T2|| : 1.8261
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 | | 0.191355 |
| 2 1 | 1 4 | 94 | | 0.735065 |
| 2 1 | 2 4 | 95 | | 0.268112 |
| 2 1 | 2 5 | 126 | | 0.232948 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.226074 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.129931 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.103846 |
| 4 1 1 3 | 13 7 5 1 | 77 178 | 101373 | 0.108505 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8909
Printed all single excitations greater than 0.175420
Printed all double excitations greater than 0.096062
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= 0.402957
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.221531 6.028176
2 0.403197 10.971543
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= 0.403197
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.221531 6.028160
2 0.403196 10.971510
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 -124.183212013703397
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0282 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4284 %
Double Excitation Contribution : 6.5716 %
||T1||/||T2|| : 3.7705
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 | | 0.898851 |
| 2 1 | 2 5 | 126 | | 0.304121 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.063116 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | 0.102493 |
| 1 1 2 1 | 47 21 1 4 | 202 186 | 42012 | -0.054855 |
| 3 3 2 1 | 25 10 1 4 | 105 103 | 90751 | 0.054855 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9597
Printed all single excitations greater than 0.193317
Printed all double excitations greater than 0.051270
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9715 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.9360 %
Double Excitation Contribution : 11.0640 %
||T1||/||T2|| : 2.8352
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 | | -0.323068 |
| 2 1 | 2 5 | 126 | | 0.840923 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.096285 |
| 2 1 1 1 | 24 23 3 4 | 86 188 | 42348 | 0.070059 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.162670 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.119508 |
| 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | -0.084819 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9347
Printed all single excitations greater than 0.188612
Printed all double excitations greater than 0.066525
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.221531
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.222029 6.041729
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.222029
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.222028 6.041701
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 -124.364379187513180
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0417 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5158 %
Double Excitation Contribution : 6.4842 %
||T1||/||T2|| : 3.7976
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 | | 0.898917 |
| 2 1 | 2 5 | 126 | | 0.305111 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.062771 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | 0.102138 |
| 1 1 2 1 | 47 21 1 4 | 202 186 | 42012 | -0.054667 |
| 3 3 2 1 | 25 10 1 4 | 105 103 | 90751 | 0.054667 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9599
Printed all single excitations greater than 0.193407
Printed all double excitations greater than 0.050928
*******************************************************************************
--------------------------
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= 0.429980
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1223969451 3.3305902980
2 0.3980326692 10.8310198903
3 0.4138238581 11.2607199969
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.464010665518785
@@ 2 2 -124.188374941349977
@@ 2 3 -124.172583752510818
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3306 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2944 %
Double Excitation Contribution (+/-): 0.1115 % / 0.5940 %
||T1||/||T2|| : 11.8629
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 | | 0.890287 |
| 2 1 | 2 5 | 126 | | 0.425095 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | -0.024835 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | -0.024263 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.199293
Printed all double excitations greater than 0.016800
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8310 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1594 %
Double Excitation Contribution (+/-): 0.3448 % / 1.4959 %
||T1||/||T2|| : 7.3027
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.246522 |
| 2 1 | 1 5 | 125 | | -0.421996 |
| 2 1 | 2 5 | 126 | | 0.834053 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | 0.031914 |
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.053683 |
| 2 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.040131 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.198151
Printed all double excitations greater than 0.027134
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.2607 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0474 %
Double Excitation Contribution (+/-): 2.1607 % / 6.7919 %
||T1||/||T2|| : 3.1890
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.824892 |
| 2 1 | 2 4 | 95 | | 0.355312 |
| 2 1 | 2 5 | 126 | | -0.253503 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 22 2 4 | 59 187 | (+) 42095 | 0.097999 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | -0.121852 |
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.109686 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9526
Printed all single excitations greater than 0.190838
Printed all double excitations greater than 0.059842
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= 0.413824
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.122421 3.331236
2 0.398097 10.832765
3 0.414073 11.267512
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= 0.414073
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.122420 3.331231
2 0.398096 10.832753
3 0.414074 11.267523
Converged root to diff. -0.000000 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -124.172333739908908
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3312 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2955 %
Double Excitation Contribution (+/-): 0.1113 % / 0.5931 %
||T1||/||T2|| : 11.8724
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 | | 0.890264 |
| 2 1 | 2 5 | 126 | | 0.425150 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | -0.024825 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | -0.024256 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.199294
Printed all double excitations greater than 0.016786
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8328 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1621 %
Double Excitation Contribution (+/-): 0.3441 % / 1.4939 %
||T1||/||T2|| : 7.3081
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.247009 |
| 2 1 | 1 5 | 125 | | -0.422039 |
| 2 1 | 2 5 | 126 | | 0.833891 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | 0.031861 |
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.053674 |
| 2 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.040134 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.198154
Printed all double excitations greater than 0.027114
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.2675 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2565 %
Double Excitation Contribution (+/-): 2.0962 % / 6.6473 %
||T1||/||T2|| : 3.2306
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.825496 |
| 2 1 | 2 4 | 95 | | 0.355622 |
| 2 1 | 2 5 | 126 | | -0.254441 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 22 2 4 | 59 187 | (+) 42095 | 0.095794 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | -0.119710 |
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.107368 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9527
Printed all single excitations greater than 0.191057
Printed all double excitations greater than 0.059139
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= 0.398096
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.122442 3.331810
2 0.398173 10.834849
Converged root to diff. -0.000077 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -124.188234228313050
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3318 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2966 %
Double Excitation Contribution (+/-): 0.1111 % / 0.5923 %
||T1||/||T2|| : 11.8813
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 | | 0.890241 |
| 2 1 | 2 5 | 126 | | 0.425209 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | -0.024815 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | -0.024248 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.199295
Printed all double excitations greater than 0.016774
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8348 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1685 %
Double Excitation Contribution (+/-): 0.3425 % / 1.4890 %
||T1||/||T2|| : 7.3213
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.247150 |
| 2 1 | 1 5 | 125 | | -0.422127 |
| 2 1 | 2 5 | 126 | | 0.833833 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | 0.031718 |
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.053615 |
| 2 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.040103 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.198160
Printed all double excitations greater than 0.027066
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.122442
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.122792 3.341331
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.122792
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.122791 3.341326
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 -124.463616118646470
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3413 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3160 %
Double Excitation Contribution (+/-): 0.1074 % / 0.5766 %
||T1||/||T2|| : 12.0498
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 | | 0.889899 |
| 2 1 | 2 5 | 126 | | 0.426046 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | -0.024582 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | -0.024071 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.199315
Printed all double excitations greater than 0.016541
*******************************************************************************
--------------------------
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= 0.459702
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2213587166 6.0234770860
2 0.4028477695 10.9620454329
3 0.4422887530 12.0352891898
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.365048893956612
@@ 3 2 -124.183559841112796
@@ 3 3 -124.144118857564607
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0235 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3979 %
Double Excitation Contribution : 6.6021 %
||T1||/||T2|| : 3.7612
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 | | 0.898836 |
| 3 1 | 2 5 | 126 | | 0.303772 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.063248 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | 0.102614 |
| 1 1 3 1 | 31 21 1 4 | 202 186 | 42012 | 0.054917 |
| 3 2 2 1 | 25 10 1 4 | 105 103 | 90751 | 0.054917 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9596
Printed all single excitations greater than 0.193285
Printed all double excitations greater than 0.051389
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9620 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.7657 %
Double Excitation Contribution : 11.2343 %
||T1||/||T2|| : 2.8109
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 | | -0.321970 |
| 3 1 | 2 5 | 126 | | 0.839627 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.099232 |
| 3 1 1 1 | 24 23 3 4 | 86 188 | 42348 | 0.069921 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.163115 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.119620 |
| 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | -0.084823 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9335
Printed all single excitations greater than 0.188431
Printed all double excitations greater than 0.067035
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.0353 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.7491 %
Double Excitation Contribution : 23.2509 %
||T1||/||T2|| : 1.8168
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 | | 0.190041 |
| 3 1 | 1 4 | 94 | | 0.733997 |
| 3 1 | 2 4 | 95 | | 0.267783 |
| 3 1 | 2 5 | 126 | | 0.234526 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.131152 |
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.227784 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.104037 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | 94367 | 0.109504 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8908
Printed all single excitations greater than 0.175213
Printed all double excitations greater than 0.096438
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= 0.442289
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.221413 6.024949
2 0.402958 10.965051
3 0.442503 12.041125
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= 0.442503
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.221412 6.024934
2 0.402957 10.965020
3 0.442501 12.041061
Converged root to diff. 0.000002 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -124.143906749430528
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0249 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4074 %
Double Excitation Contribution : 6.5926 %
||T1||/||T2|| : 3.7641
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 | | 0.898841 |
| 3 1 | 2 5 | 126 | | 0.303876 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.063201 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | 0.102577 |
| 1 1 3 1 | 31 21 1 4 | 202 186 | 42012 | 0.054900 |
| 3 2 2 1 | 25 10 1 4 | 105 103 | 90751 | 0.054900 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9596
Printed all single excitations greater than 0.193295
Printed all double excitations greater than 0.051352
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9650 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.8186 %
Double Excitation Contribution : 11.1814 %
||T1||/||T2|| : 2.8184
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 | | -0.322324 |
| 3 1 | 2 5 | 126 | | 0.840025 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.098305 |
| 3 1 1 1 | 24 23 3 4 | 86 188 | 42348 | 0.069971 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.162955 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.119646 |
| 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | -0.084827 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9339
Printed all single excitations greater than 0.188487
Printed all double excitations greater than 0.066877
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.0411 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.9300 %
Double Excitation Contribution : 23.0700 %
||T1||/||T2|| : 1.8261
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 | | 0.191355 |
| 3 1 | 1 4 | 94 | | 0.735065 |
| 3 1 | 2 4 | 95 | | 0.268112 |
| 3 1 | 2 5 | 126 | | 0.232948 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.129931 |
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.226074 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.103846 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | 94367 | 0.108505 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8909
Printed all single excitations greater than 0.175420
Printed all double excitations greater than 0.096062
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= 0.402957
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.221531 6.028176
2 0.403197 10.971543
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= 0.403197
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.221531 6.028160
2 0.403196 10.971510
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 -124.183212013703326
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0282 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4284 %
Double Excitation Contribution : 6.5716 %
||T1||/||T2|| : 3.7705
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 | | 0.898851 |
| 3 1 | 2 5 | 126 | | 0.304121 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.063116 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | 0.102493 |
| 1 1 3 1 | 31 21 1 4 | 202 186 | 42012 | 0.054855 |
| 3 2 2 1 | 25 10 1 4 | 105 103 | 90751 | 0.054855 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9597
Printed all single excitations greater than 0.193317
Printed all double excitations greater than 0.051270
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9715 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.9360 %
Double Excitation Contribution : 11.0640 %
||T1||/||T2|| : 2.8352
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 | | -0.323068 |
| 3 1 | 2 5 | 126 | | 0.840923 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.096285 |
| 3 1 1 1 | 24 23 3 4 | 86 188 | 42348 | 0.070059 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.162670 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.119508 |
| 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | -0.084819 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9347
Printed all single excitations greater than 0.188612
Printed all double excitations greater than 0.066525
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.221531
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.222029 6.041729
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.222029
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.222028 6.041701
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 -124.364379187513165
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0417 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5158 %
Double Excitation Contribution : 6.4842 %
||T1||/||T2|| : 3.7976
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 | | 0.898917 |
| 3 1 | 2 5 | 126 | | 0.305111 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.062771 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | 0.102138 |
| 1 1 3 1 | 31 21 1 4 | 202 186 | 42012 | 0.054667 |
| 3 2 2 1 | 25 10 1 4 | 105 103 | 90751 | 0.054667 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9599
Printed all single excitations greater than 0.193407
Printed all double excitations greater than 0.050928
*******************************************************************************
--------------------------
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= 0.429980
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1223969451 3.3305902980
2 0.3980326692 10.8310198903
3 0.4138238581 11.2607199969
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.464010665518771
@@ 3 2 -124.188374941349906
@@ 3 3 -124.172583752510803
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3306 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2944 %
Double Excitation Contribution (+/-): 0.1115 % / 0.5940 %
||T1||/||T2|| : 11.8629
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 | | 0.890287 |
| 3 1 | 2 5 | 126 | | 0.425095 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | -0.024835 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | -0.024263 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.199293
Printed all double excitations greater than 0.016800
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8310 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1594 %
Double Excitation Contribution (+/-): 0.3448 % / 1.4959 %
||T1||/||T2|| : 7.3027
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.246522 |
| 3 1 | 1 5 | 125 | | -0.421996 |
| 3 1 | 2 5 | 126 | | 0.834053 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | 0.031914 |
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.053683 |
| 3 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.040131 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.198151
Printed all double excitations greater than 0.027134
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.2607 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0474 %
Double Excitation Contribution (+/-): 2.1607 % / 6.7919 %
||T1||/||T2|| : 3.1890
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.824892 |
| 3 1 | 2 4 | 95 | | 0.355312 |
| 3 1 | 2 5 | 126 | | -0.253503 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | -0.121852 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | (+) 94367 | -0.097999 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.109686 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9526
Printed all single excitations greater than 0.190838
Printed all double excitations greater than 0.059842
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= 0.413824
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.122421 3.331236
2 0.398097 10.832765
3 0.414073 11.267512
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= 0.414073
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.122420 3.331231
2 0.398096 10.832753
3 0.414074 11.267523
Converged root to diff. -0.000000 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -124.172333739908893
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3312 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2955 %
Double Excitation Contribution (+/-): 0.1113 % / 0.5931 %
||T1||/||T2|| : 11.8724
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 | | 0.890264 |
| 3 1 | 2 5 | 126 | | 0.425150 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | -0.024825 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | -0.024256 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.199294
Printed all double excitations greater than 0.016786
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8328 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1621 %
Double Excitation Contribution (+/-): 0.3441 % / 1.4939 %
||T1||/||T2|| : 7.3081
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.247009 |
| 3 1 | 1 5 | 125 | | -0.422039 |
| 3 1 | 2 5 | 126 | | 0.833891 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | 0.031861 |
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.053674 |
| 3 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.040134 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.198154
Printed all double excitations greater than 0.027114
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.2675 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2565 %
Double Excitation Contribution (+/-): 2.0962 % / 6.6473 %
||T1||/||T2|| : 3.2306
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.825496 |
| 3 1 | 2 4 | 95 | | 0.355622 |
| 3 1 | 2 5 | 126 | | -0.254441 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | -0.119710 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | (+) 94367 | -0.095794 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.107368 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9527
Printed all single excitations greater than 0.191057
Printed all double excitations greater than 0.059139
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= 0.398096
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.122442 3.331810
2 0.398173 10.834849
Converged root to diff. -0.000077 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -124.188234228312979
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3318 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2966 %
Double Excitation Contribution (+/-): 0.1111 % / 0.5923 %
||T1||/||T2|| : 11.8813
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 | | 0.890241 |
| 3 1 | 2 5 | 126 | | 0.425209 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | -0.024815 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | -0.024248 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.199295
Printed all double excitations greater than 0.016774
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8348 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1685 %
Double Excitation Contribution (+/-): 0.3425 % / 1.4890 %
||T1||/||T2|| : 7.3213
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.247150 |
| 3 1 | 1 5 | 125 | | -0.422127 |
| 3 1 | 2 5 | 126 | | 0.833833 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | 0.031718 |
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.053615 |
| 3 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.040103 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.198160
Printed all double excitations greater than 0.027066
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.122442
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.122792 3.341331
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.122792
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.122791 3.341326
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 -124.463616118646456
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3413 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3160 %
Double Excitation Contribution (+/-): 0.1074 % / 0.5766 %
||T1||/||T2|| : 12.0498
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 | | 0.889899 |
| 3 1 | 2 5 | 126 | | 0.426046 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | -0.024582 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | -0.024071 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.199315
Printed all double excitations greater than 0.016541
*******************************************************************************
--------------------------
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= 0.422747
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3347515428 9.1090528471
2 0.3415004565 9.2927001309
3 0.3848642271 10.4726883512
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.251656067732711
@@ 4 2 -124.244907154028695
@@ 4 3 -124.201543383510142
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1091 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.3709 %
Double Excitation Contribution : 22.6291 %
||T1||/||T2|| : 1.8491
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 | | 0.570230 |
| 2 3 | 2 1 | 113 | | 0.224474 |
| 3 2 | 1 1 | 81 | | 0.570230 |
| 3 2 | 2 1 | 82 | | 0.224474 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.269635 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.124465 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.124465 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9245
Printed all single excitations greater than 0.175921
Printed all double excitations greater than 0.095140
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2927 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.3508 %
Double Excitation Contribution : 12.6492 %
||T1||/||T2|| : 2.6279
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 | | -0.609397 |
| 2 3 | 2 1 | 113 | | -0.238113 |
| 3 2 | 1 1 | 81 | | 0.609397 |
| 3 2 | 2 1 | 82 | | 0.238113 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.085772 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.085772 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.085772 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.085772 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9410
Printed all single excitations greater than 0.186923
Printed all double excitations greater than 0.071131
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.4727 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.9470 %
Double Excitation Contribution : 81.0530 %
||T1||/||T2|| : 0.4835
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 | | 0.212628 |
| 3 2 | 1 1 | 81 | | 0.212628 |
| 4 1 | 1 5 | 65 | | -0.272165 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.729556 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.326632 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.326632 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9540
Printed all single excitations greater than 0.087056
Printed all double excitations greater than 0.180059
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= 0.384864
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.335065 9.117590
2 0.341763 9.299845
3 0.385429 10.488058
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= 0.385429
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.335062 9.117495
2 0.341760 9.299768
3 0.385421 10.487834
Converged root to diff. 0.000008 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -124.200986805858776
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1175 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.6187 %
Double Excitation Contribution : 22.3813 %
||T1||/||T2|| : 1.8623
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 | | 0.571229 |
| 2 3 | 2 1 | 113 | | 0.224707 |
| 3 2 | 1 1 | 81 | | 0.571229 |
| 3 2 | 2 1 | 82 | | 0.224707 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.267839 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.123713 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.123713 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9252
Printed all single excitations greater than 0.176203
Printed all double excitations greater than 0.094618
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2998 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.4990 %
Double Excitation Contribution : 12.5010 %
||T1||/||T2|| : 2.6456
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 | | -0.609970 |
| 2 3 | 2 1 | 113 | | -0.238158 |
| 3 2 | 1 1 | 81 | | 0.609970 |
| 3 2 | 2 1 | 82 | | 0.238158 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.084876 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.084876 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.084876 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.084876 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9415
Printed all single excitations greater than 0.187082
Printed all double excitations greater than 0.070713
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.4878 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.9480 %
Double Excitation Contribution : 81.0520 %
||T1||/||T2|| : 0.4835
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 | | 0.211965 |
| 3 2 | 1 1 | 81 | | 0.211965 |
| 4 1 | 1 5 | 65 | | -0.273377 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.729702 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.326882 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.326882 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9543
Printed all single excitations greater than 0.087059
Printed all double excitations greater than 0.180058
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= 0.341760
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.335398 9.126642
2 0.342044 9.307493
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= 0.342044
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.335396 9.126598
2 0.342043 9.307457
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -124.244364840212469
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1266 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.8918 %
Double Excitation Contribution : 22.1082 %
||T1||/||T2|| : 1.8770
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 | | 0.572350 |
| 2 3 | 2 1 | 113 | | 0.224925 |
| 3 2 | 1 1 | 81 | | 0.572350 |
| 3 2 | 2 1 | 82 | | 0.224925 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.265801 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.122866 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.122866 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9258
Printed all single excitations greater than 0.176513
Printed all double excitations greater than 0.094039
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3075 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.6588 %
Double Excitation Contribution : 12.3412 %
||T1||/||T2|| : 2.6651
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 | | -0.610603 |
| 2 3 | 2 1 | 113 | | -0.238174 |
| 3 2 | 1 1 | 81 | | 0.610603 |
| 3 2 | 2 1 | 82 | | 0.238174 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.083922 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.083922 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.083922 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.083922 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9420
Printed all single excitations greater than 0.187253
Printed all double excitations greater than 0.070260
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.335396
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.335446 9.127955
Converged root to diff. -0.000050 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -124.250961434809241
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1280 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.9151 %
Double Excitation Contribution : 22.0849 %
||T1||/||T2|| : 1.8783
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 | | 0.572441 |
| 2 3 | 2 1 | 113 | | 0.224950 |
| 3 2 | 1 1 | 81 | | 0.572441 |
| 3 2 | 2 1 | 82 | | 0.224950 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.265733 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.122842 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.122842 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9259
Printed all single excitations greater than 0.176539
Printed all double excitations greater than 0.093989
*******************************************************************************
--------------------------
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= 0.412816
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3312804625 9.0145999471
2 0.3341090237 9.0915690132
3 0.3653948766 9.9429003746
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.255127148043599
@@ 4 2 -124.252298586825916
@@ 4 3 -124.221012734006791
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0146 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.6092 %
Double Excitation Contribution (+/-): 1.4588 % / 11.9320 %
||T1||/||T2|| : 2.5432
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 | | -0.606832 |
| 2 3 | 2 1 | 113 | | -0.236933 |
| 3 2 | 1 1 | 81 | | 0.606832 |
| 3 2 | 2 1 | 82 | | 0.236933 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.236777 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.113634 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.113634 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.186128
Printed all double excitations greater than 0.073187
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0916 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6150 %
Double Excitation Contribution (+/-): 1.1488 % / 3.2362 %
||T1||/||T2|| : 4.6696
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 | | 0.635584 |
| 2 3 | 2 1 | 113 | | 0.247099 |
| 3 2 | 1 1 | 81 | | 0.635584 |
| 3 2 | 2 1 | 82 | | 0.247099 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.043277 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.043277 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.195566
Printed all double excitations greater than 0.041881
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.9429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 57.6545 %
Double Excitation Contribution (+/-): 2.2174 % / 40.1280 %
||T1||/||T2|| : 1.1668
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 | | -0.495417 |
| 2 3 | 2 1 | 113 | | -0.190293 |
| 3 2 | 1 1 | 81 | | 0.495417 |
| 3 2 | 2 1 | 82 | | 0.190293 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.486615 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.230820 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.230820 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9522
Printed all single excitations greater than 0.151861
Printed all double excitations greater than 0.130147
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= 0.365395
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.331748 9.027311
2 0.334366 9.098549
3 0.366231 9.965658
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= 0.366231
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.331743 9.027189
2 0.334372 9.098728
3 0.366215 9.965224
Converged root to diff. 0.000016 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -124.220192353119216
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0272 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.9930 %
Double Excitation Contribution (+/-): 1.4294 % / 11.5776 %
||T1||/||T2|| : 2.5862
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 | | -0.608242 |
| 2 3 | 2 1 | 113 | | -0.237276 |
| 3 2 | 1 1 | 81 | | 0.608242 |
| 3 2 | 2 1 | 82 | | 0.237276 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.232411 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.111607 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.111607 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.186540
Printed all double excitations greater than 0.072130
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0987 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6808 %
Double Excitation Contribution (+/-): 1.1336 % / 3.1857 %
||T1||/||T2|| : 4.7066
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 | | 0.635875 |
| 2 3 | 2 1 | 113 | | 0.246995 |
| 3 2 | 1 1 | 81 | | 0.635875 |
| 3 2 | 2 1 | 82 | | 0.246995 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.042672 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.042672 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.195633
Printed all double excitations greater than 0.041566
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.9652 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 56.9878 %
Double Excitation Contribution (+/-): 2.2049 % / 40.8074 %
||T1||/||T2|| : 1.1511
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 | | -0.492634 |
| 2 3 | 2 1 | 113 | | -0.188908 |
| 3 2 | 1 1 | 81 | | 0.492634 |
| 3 2 | 2 1 | 82 | | 0.188908 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.491622 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.233321 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.233321 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9525
Printed all single excitations greater than 0.150981
Printed all double excitations greater than 0.131167
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= 0.334372
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.332032 9.035061
2 0.334513 9.102559
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= 0.334513
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.332033 9.035084
2 0.334514 9.102589
Converged root to diff. -0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -124.251893617277986
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0351 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.2423 %
Double Excitation Contribution (+/-): 1.4113 % / 11.3464 %
||T1||/||T2|| : 2.6150
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 | | -0.609166 |
| 2 3 | 2 1 | 113 | | -0.237476 |
| 3 2 | 1 1 | 81 | | 0.609166 |
| 3 2 | 2 1 | 82 | | 0.237476 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.229511 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.110260 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.110260 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.186807
Printed all double excitations greater than 0.071436
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1026 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7210 %
Double Excitation Contribution (+/-): 1.1247 % / 3.1543 %
||T1||/||T2|| : 4.7297
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 | | 0.636050 |
| 2 3 | 2 1 | 113 | | 0.246944 |
| 3 2 | 1 1 | 81 | | 0.636050 |
| 3 2 | 2 1 | 82 | | 0.246944 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.042291 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.042291 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.195674
Printed all double excitations greater than 0.041371
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.332033
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.332018 9.034683
Converged root to diff. 0.000015 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -124.254389123752375
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0347 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.2423 %
Double Excitation Contribution (+/-): 1.4113 % / 11.3464 %
||T1||/||T2|| : 2.6150
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 | | -0.609166 |
| 2 3 | 2 1 | 113 | | -0.237476 |
| 3 2 | 1 1 | 81 | | 0.609166 |
| 3 2 | 2 1 | 82 | | 0.237476 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.229511 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.110260 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.110260 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.186807
Printed all double excitations greater than 0.071436
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -124.1308836486
Total MP2 energy: -124.5588540571
Total CC2 energy: -124.5669175706
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3322772 | 9.04172 | 72926.418 | 92.59 |
| ^1A1 | 2 | 0.3336836 | 9.07999 | 73235.091 | 93.46 |
| ^1A1 | 3 | 0.3656439 | 9.94968 | 80249.561 | 94.26 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2946414 | 8.01760 | 64666.303 | 99.30 |
| ^3A1 | 2 | 0.3175881 | 8.64201 | 69702.540 | 97.48 |
| ^3A1 | 3 | 0.3264110 | 8.88209 | 71638.924 | 97.25 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2219038 | 6.03831 | 48702.253 | 96.63 |
| ^1B1 | 2 | 0.4083115 | 11.11072 | 89614.018 | 96.40 |
| ^1B1 | 3 | 0.4488419 | 12.21361 | 98509.403 | 92.66 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1150672 | 3.13114 | 25254.334 | 99.64 |
| ^3B1 | 2 | 0.3969658 | 10.80199 | 87123.932 | 98.98 |
| ^3B1 | 3 | 0.4208048 | 11.45068 | 92355.988 | 97.70 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2219038 | 6.03831 | 48702.253 | 96.63 |
| ^1B2 | 2 | 0.4083115 | 11.11072 | 89614.018 | 96.40 |
| ^1B2 | 3 | 0.4488419 | 12.21361 | 98509.403 | 92.66 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1150672 | 3.13114 | 25254.334 | 99.64 |
| ^3B2 | 2 | 0.3969658 | 10.80199 | 87123.932 | 98.98 |
| ^3B2 | 3 | 0.4208048 | 11.45068 | 92355.988 | 97.70 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3322770 | 9.04172 | 72926.378 | 91.27 |
| ^1A2 | 2 | 0.3332699 | 9.06874 | 73144.298 | 91.88 |
| ^1A2 | 3 | 0.5347346 | 14.55087 | 117360.681 | 94.98 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3264123 | 8.88213 | 71639.210 | 97.25 |
| ^3A2 | 2 | 0.3328290 | 9.05674 | 73047.515 | 97.01 |
| ^3A2 | 3 | 0.5289798 | 14.39427 | 116097.656 | 99.33 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.2346403589
2 ^1A1 -124.2332339397
3 ^1A1 -124.2012736618
1 ^3A1 -124.2722762130
2 ^3A1 -124.2493294287
3 ^3A1 -124.2405066117
1 ^1B1 -124.3450137785
2 ^1B1 -124.1586060583
3 ^1B1 -124.1180757027
1 ^3B1 -124.4518503573
2 ^3B1 -124.1699517237
3 ^3B1 -124.1461127240
1 ^1B2 -124.3450137785
2 ^1B2 -124.1586060583
3 ^1B2 -124.1180757027
1 ^3B2 -124.4518503573
2 ^3B2 -124.1699517237
3 ^3B2 -124.1461127240
1 ^1A2 -124.2346405407
2 ^1A2 -124.2336476219
3 ^1A2 -124.0321829563
1 ^3A2 -124.2405053078
2 ^3A2 -124.2340885987
3 ^3A2 -124.0379377250
Total SCF energy: -124.1308836486
Total RSTAR energy: -124.5669175706
Total CCSD energy: -124.5695546123
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3480069 | 9.46975 | 76378.681 | 94.60 |
| ^1A1 | 2 | 0.3486390 | 9.48695 | 76517.414 | 89.45 |
| ^1A1 | 3 | 0.3719477 | 10.12121 | 81633.086 | 91.90 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3012931 | 8.19860 | 66126.188 | 99.02 |
| ^3A1 | 2 | 0.3322606 | 9.04127 | 72922.763 | 97.79 |
| ^3A1 | 3 | 0.3441324 | 9.36432 | 75528.339 | 97.66 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2238579 | 6.09148 | 49131.132 | 94.52 |
| ^1B1 | 2 | 0.4109701 | 11.18306 | 90197.503 | 92.47 |
| ^1B1 | 3 | 0.4597017 | 12.50912 | 100892.860 | 89.99 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1213810 | 3.30295 | 26640.061 | 99.47 |
| ^3B1 | 2 | 0.4038989 | 10.99065 | 88645.570 | 98.69 |
| ^3B1 | 3 | 0.4299797 | 11.70034 | 94369.640 | 97.43 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2238579 | 6.09148 | 49131.132 | 94.52 |
| ^1B2 | 2 | 0.4109701 | 11.18306 | 90197.503 | 92.47 |
| ^1B2 | 3 | 0.4597017 | 12.50912 | 100892.860 | 89.99 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1213810 | 3.30295 | 26640.061 | 99.47 |
| ^3B2 | 2 | 0.4038989 | 10.99065 | 88645.570 | 98.69 |
| ^3B2 | 3 | 0.4299797 | 11.70034 | 94369.640 | 97.43 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3486408 | 9.48700 | 76517.800 | 87.16 |
| ^1A2 | 2 | 0.3538192 | 9.62791 | 77654.335 | 93.11 |
| ^1A2 | 3 | 0.4227466 | 11.50352 | 92782.151 | 21.00 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3441318 | 9.36430 | 75528.206 | 97.66 |
| ^3A2 | 2 | 0.3470443 | 9.44356 | 76167.423 | 95.24 |
| ^3A2 | 3 | 0.4128158 | 11.23329 | 90602.605 | 27.41 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.2215477323
2 ^1A1 -124.2209156174
3 ^1A1 -124.1976068996
1 ^3A1 -124.2682615302
2 ^3A1 -124.2372940539
3 ^3A1 -124.2254221763
1 ^1B1 -124.3456967023
2 ^1B1 -124.1585845479
3 ^1B1 -124.1098529141
1 ^3B1 -124.4481735634
2 ^3B1 -124.1656556731
3 ^3B1 -124.1395748905
1 ^1B2 -124.3456967023
2 ^1B2 -124.1585845479
3 ^1B2 -124.1098529141
1 ^3B2 -124.4481735634
2 ^3B2 -124.1656556731
3 ^3B2 -124.1395748905
1 ^1A2 -124.2209138610
2 ^1A2 -124.2157354245
3 ^1A2 -124.1468080250
1 ^3A2 -124.2254227835
2 ^3A2 -124.2225102925
3 ^3A2 -124.1567387670
Total SCF energy: -124.1308836486
Total RSTAR energy: -124.5695546123
Total CC3 energy: -124.5864076106
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3354414 | 9.12782 | 73620.877 | 82.11 |
| ^1A1 | 2 | 0.3366093 | 9.15960 | 73877.192 | 91.62 |
| ^1A1 | 3 | 0.3639974 | 9.90487 | 79888.185 | 87.79 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2950573 | 8.02892 | 64757.587 | 98.63 |
| ^3A1 | 2 | 0.3247193 | 8.83606 | 71267.655 | 96.03 |
| ^3A1 | 3 | 0.3345153 | 9.10262 | 73417.619 | 95.72 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2220284 | 6.04170 | 48729.606 | 93.52 |
| ^1B1 | 2 | 0.4031956 | 10.97151 | 88491.204 | 88.94 |
| ^1B1 | 3 | 0.4425009 | 12.04106 | 97117.712 | 76.93 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1227915 | 3.34133 | 26949.617 | 99.32 |
| ^3B1 | 2 | 0.3981734 | 10.83485 | 87388.955 | 98.17 |
| ^3B1 | 3 | 0.4140739 | 11.26752 | 90878.709 | 91.26 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2220284 | 6.04170 | 48729.606 | 93.52 |
| ^1B2 | 2 | 0.4031956 | 10.97151 | 88491.204 | 88.94 |
| ^1B2 | 3 | 0.4425009 | 12.04106 | 97117.712 | 76.93 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1227915 | 3.34133 | 26949.617 | 99.32 |
| ^3B2 | 2 | 0.3981734 | 10.83485 | 87388.955 | 98.17 |
| ^3B2 | 3 | 0.4140739 | 11.26752 | 90878.709 | 91.26 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3354462 | 9.12795 | 73621.925 | 77.92 |
| ^1A2 | 2 | 0.3420428 | 9.30746 | 75069.710 | 87.66 |
| ^1A2 | 3 | 0.3854208 | 10.48783 | 84590.088 | 18.95 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3320185 | 9.03468 | 72869.634 | 87.24 |
| ^3A2 | 2 | 0.3345140 | 9.10259 | 73417.335 | 95.72 |
| ^3A2 | 3 | 0.3662153 | 9.96522 | 80374.958 | 56.99 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.2509662124
2 ^1A1 -124.2497983522
3 ^1A1 -124.2224102559
1 ^3A1 -124.2913503291
2 ^3A1 -124.2616882806
3 ^3A1 -124.2518923210
1 ^1B1 -124.3643791875
2 ^1B1 -124.1832120137
3 ^1B1 -124.1439067494
1 ^3B1 -124.4636161186
2 ^3B1 -124.1882342283
3 ^3B1 -124.1723337399
1 ^1B2 -124.3643791875
2 ^1B2 -124.1832120137
3 ^1B2 -124.1439067494
1 ^3B2 -124.4636161186
2 ^3B2 -124.1882342283
3 ^3B2 -124.1723337399
1 ^1A2 -124.2509614348
2 ^1A2 -124.2443648402
3 ^1A2 -124.2009868059
1 ^3A2 -124.2543891238
2 ^3A2 -124.2518936173
3 ^3A2 -124.2201923531
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 102721.523 25790.384
Date and time (Linux) : Wed Jan 22 16:53:52 2020
Host name : nazare086.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 28 hours 32 minutes 9 seconds
Total wall time used in DALTON: 7 hours 9 minutes 53 seconds
Date and time (Linux) : Wed Jan 22 16:53:52 2020
Host name : nazare086.cluster
Reference in New Issue Copy Permalink