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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 13:25:08 2020
Host name : nazare073.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/BF/QZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
2 0
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVQZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=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 0.12 seconds
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 11673137 ( 24.0% )
HERMIT - Megabytes written: 133.668
Time used in TWOINT is 4.20 seconds
Total CPU time used in HERMIT: 4.50 seconds
Total wall time used in HERMIT: 1.14 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 13:25:10 2020
Host name : nazare073.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 14
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 140 | 60 32 32 16
@ Number of basis functions 140 | 60 32 32 16
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 7 | 5 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 14 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 1.14 seconds
WALL time used in FORMSUP is 1.95 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 : 2.278 2.237
.-----------------------------------.
| --- 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 13:25:12 2020
Host name : nazare073.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 : 2.37 seconds
Total wall time used in SIRIUS : 2.26 seconds
Date and time (Linux) : Wed Jan 22 13:25:12 2020
Host name : nazare073.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 *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.3208
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -7.7596
In total frozen-core per symmetry-class: 2 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 227
Number of t2 amplitudes : 59043
Total number of amplitudes in ccsd : 59270
Iter. 1: Coupled cluster MP2 energy : -124.4916393765779361
Iter. 1: Coupled cluster CC2 energy : -124.4912685344902599
Iter. 2: Coupled cluster CC2 energy : -124.4967778264903444
Iter. 3: Coupled cluster CC2 energy : -124.4992906812995415
Iter. 4: Coupled cluster CC2 energy : -124.4993991595560630
Iter. 5: Coupled cluster CC2 energy : -124.4994150420938155
Iter. 6: Coupled cluster CC2 energy : -124.4994464042633808
Iter. 7: Coupled cluster CC2 energy : -124.4994513759354504
Iter. 8: Coupled cluster CC2 energy : -124.4994496872431426
Iter. 9: Coupled cluster CC2 energy : -124.4994495660121032
Iter. 10: Coupled cluster CC2 energy : -124.4994495511885901
Iter. 11: Coupled cluster CC2 energy : -124.4994495035959687
Iter. 12: Coupled cluster CC2 energy : -124.4994494931476083
Iter. 13: Coupled cluster CC2 energy : -124.4994494804148388
Iter. 14: Coupled cluster CC2 energy : -124.4994494736542805
CC2 energy converged to within 0.10D-07 is -124.499449473654
Final 2-norm of the CC vector function: 4.46978578D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.1308836486
Total MP2 energy: -124.4916393766
Total CC2 energy: -124.4994494737
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 59270
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.111
Start vector guessed from diagonal
... selected element no.112
Start vector guessed from diagonal
... selected element no.166
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3325900685 9.0502361375
2 0.3336164340 9.0781649630
3 0.3652811495 9.9398057043
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.166859405187978
@@ 1 2 -124.165833039703102
@@ 1 3 -124.134168324132673
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0502 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6106 %
Double Excitation Contribution : 7.3894 %
||T1||/||T2|| : 3.5402
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 166 | | 0.633019 |
| 2 2 | 2 1 | 167 | | 0.236872 |
| 3 3 | 1 1 | 197 | | -0.632641 |
| 3 3 | 2 1 | 198 | | -0.236739 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.082139 |
| 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | -0.061937 |
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | 0.082089 |
| 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | 0.061900 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.192469
Printed all double excitations greater than 0.054367
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0782 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5489 %
Double Excitation Contribution : 6.4511 %
||T1||/||T2|| : 3.8081
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.477008 |
| 1 1 | 2 3 | 112 | | 0.432253 |
| 1 1 | 3 3 | 113 | | 0.200850 |
| 2 2 | 1 1 | 166 | | -0.449676 |
| 3 3 | 1 1 | 197 | | -0.449868 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | 0.059325 |
| 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | 0.099598 |
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | 0.059349 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9361
Printed all single excitations greater than 0.193441
Printed all double excitations greater than 0.050798
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.9398 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3116 %
Double Excitation Contribution : 5.6884 %
||T1||/||T2|| : 4.0718
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 112 | | 0.775546 |
| 2 2 | 1 1 | 166 | | 0.361841 |
| 3 3 | 1 1 | 197 | | 0.361859 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | 0.057988 |
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.049811 |
| 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | -0.083632 |
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.049812 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9374
Printed all single excitations greater than 0.194228
Printed all double excitations greater than 0.047701
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 118313
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.111
Start vector guessed from diagonal
... selected element no.112
Start vector guessed from diagonal
... selected element no.166
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2942285196 8.0063652935
2 0.3178752740 8.6498262124
3 0.3267176671 8.8904399674
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.205220954010926
@@ 1 2 -124.181574199628301
@@ 1 3 -124.172731806563874
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0064 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3043 %
Double Excitation Contribution (+/-): 0.2066 % / 0.4891 %
||T1||/||T2|| : 11.9474
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.681003 |
| 1 1 | 2 3 | 112 | | 0.506475 |
| 1 1 | 3 3 | 113 | | 0.458086 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | -0.018578 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.199303
Printed all double excitations greater than 0.016682
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6498 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4873 %
Double Excitation Contribution (+/-): 1.2446 % / 1.2681 %
||T1||/||T2|| : 6.2288
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 166 | | 0.638331 |
| 2 2 | 2 1 | 167 | | 0.239929 |
| 3 3 | 1 1 | 197 | | 0.638416 |
| 3 3 | 2 1 | 198 | | 0.239946 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.061254 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.197471
Printed all double excitations greater than 0.031703
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.8904 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2580 %
Double Excitation Contribution (+/-): 0.7910 % / 1.9509 %
||T1||/||T2|| : 5.9557
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 166 | | 0.647103 |
| 2 2 | 2 1 | 167 | | 0.240025 |
| 3 3 | 1 1 | 197 | | -0.647026 |
| 3 3 | 2 1 | 198 | | -0.239981 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | (-) 19472 | -0.069604 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.197239
Printed all double excitations greater than 0.033118
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 55432
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 63
Start vector guessed from diagonal
... selected element no. 64
Start vector guessed from diagonal
... selected element no. 94
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2229126860 6.0657627445
2 0.4080934043 11.1047864173
3 0.4493375499 12.2270967113
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.276536787637028
@@ 2 2 -124.091356069376715
@@ 2 3 -124.050111923717012
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0658 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6264 %
Double Excitation Contribution : 3.3736 %
||T1||/||T2|| : 5.3519
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.912881 |
| 2 1 | 2 3 | 64 | | 0.305975 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.038383 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.052073 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.041706 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.196598
Printed all double excitations greater than 0.036734
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1048 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3904 %
Double Excitation Contribution : 3.6096 %
||T1||/||T2|| : 5.1676
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | -0.341721 |
| 2 1 | 2 3 | 64 | | 0.889064 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.087287 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.050606 |
| 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.045986 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | 14412 | 0.044892 |
| 1 1 2 1 | 53 33 1 2 | 146 88 | 14414 | 0.039860 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.196357
Printed all double excitations greater than 0.037998
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.2271 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6668 %
Double Excitation Contribution : 7.3332 %
||T1||/||T2|| : 3.5548
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 94 | | 0.510764 |
| 1 2 | 2 1 | 95 | | 0.321144 |
| 2 1 | 1 2 | 32 | | 0.670207 |
| 2 1 | 2 2 | 33 | | 0.232047 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | -0.060350 |
| 1 1 2 1 | 28 20 1 3 | 121 130 | 21277 | -0.064767 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | -0.061834 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9374
Printed all single excitations greater than 0.192527
Printed all double excitations greater than 0.054160
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 110700
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 63
Start vector guessed from diagonal
... selected element no. 64
Start vector guessed from diagonal
... selected element no. 94
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1153582461 3.1390575558
2 0.3965745271 10.7913418248
3 0.4211654566 11.4604950561
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.384091227576093
@@ 2 2 -124.102874946553754
@@ 2 3 -124.078284017033170
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1391 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6451 %
Double Excitation Contribution (+/-): 0.0833 % / 0.2716 %
||T1||/||T2|| : 16.7565
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.889698 |
| 2 1 | 2 3 | 64 | | 0.430267 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.013499 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.199645
Printed all double excitations greater than 0.011914
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7913 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0041 %
Double Excitation Contribution (+/-): 0.2733 % / 0.7226 %
||T1||/||T2|| : 9.9705
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.336449 |
| 2 1 | 1 3 | 63 | | -0.417414 |
| 2 1 | 2 3 | 64 | | 0.808448 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | 0.021644 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | -0.030724 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | (-) 7203 | 0.020517 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.199002
Printed all double excitations greater than 0.019959
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.4605 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6842 %
Double Excitation Contribution (+/-): 0.6525 % / 1.6633 %
||T1||/||T2|| : 6.4947
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.815055 |
| 2 1 | 2 2 | 33 | | 0.354743 |
| 2 1 | 2 3 | 64 | | -0.339021 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | (+) 7234 | -0.032561 |
| 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | 0.034671 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | (-) 7203 | 0.034893 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9532
Printed all single excitations greater than 0.197671
Printed all double excitations greater than 0.030436
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 55432
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 63
Start vector guessed from diagonal
... selected element no. 64
Start vector guessed from diagonal
... selected element no.110
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2229126860 6.0657627445
2 0.4080934043 11.1047864173
3 0.4493375499 12.2270967113
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.276536787637042
@@ 3 2 -124.091356069376729
@@ 3 3 -124.050111923717012
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0658 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6264 %
Double Excitation Contribution : 3.3736 %
||T1||/||T2|| : 5.3519
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.912881 |
| 3 1 | 2 3 | 64 | | 0.305975 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.041706 |
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.038383 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.052073 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.196598
Printed all double excitations greater than 0.036734
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1048 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3904 %
Double Excitation Contribution : 3.6096 %
||T1||/||T2|| : 5.1676
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | -0.341721 |
| 3 1 | 2 3 | 64 | | 0.889064 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.087287 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.050606 |
| 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.045986 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | 14412 | 0.044892 |
| 1 1 3 1 | 37 33 1 2 | 146 88 | 14414 | 0.039860 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.196357
Printed all double excitations greater than 0.037998
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.2271 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6668 %
Double Excitation Contribution : 7.3332 %
||T1||/||T2|| : 3.5548
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 110 | | 0.510764 |
| 1 3 | 2 1 | 111 | | 0.321144 |
| 3 1 | 1 2 | 32 | | 0.670207 |
| 3 1 | 2 2 | 33 | | 0.232047 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | -0.061834 |
| 3 1 1 1 | 12 43 1 3 | 12 153 | 24940 | -0.064767 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | -0.060350 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9374
Printed all single excitations greater than 0.192527
Printed all double excitations greater than 0.054160
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 110700
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 63
Start vector guessed from diagonal
... selected element no. 64
Start vector guessed from diagonal
... selected element no.110
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1153582461 3.1390575558
2 0.3965745271 10.7913418248
3 0.4211654566 11.4604950561
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.384091227576107
@@ 3 2 -124.102874946553754
@@ 3 3 -124.078284017033184
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1391 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6451 %
Double Excitation Contribution (+/-): 0.0833 % / 0.2716 %
||T1||/||T2|| : 16.7565
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.889698 |
| 3 1 | 2 3 | 64 | | 0.430267 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.013499 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.199645
Printed all double excitations greater than 0.011914
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7913 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0041 %
Double Excitation Contribution (+/-): 0.2733 % / 0.7226 %
||T1||/||T2|| : 9.9705
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.336449 |
| 3 1 | 1 3 | 63 | | -0.417414 |
| 3 1 | 2 3 | 64 | | 0.808448 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | 0.020517 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | 0.021644 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | -0.030724 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.199002
Printed all double excitations greater than 0.019959
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.4605 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6842 %
Double Excitation Contribution (+/-): 0.6525 % / 1.6633 %
||T1||/||T2|| : 6.4947
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.815055 |
| 3 1 | 2 2 | 33 | | 0.354743 |
| 3 1 | 2 3 | 64 | | -0.339021 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | 0.034893 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | 0.034671 |
| 2 2 3 1 | 15 10 1 3 | 94 72 | (+) 45132 | 0.032561 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9532
Printed all single excitations greater than 0.197671
Printed all double excitations greater than 0.030436
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 51976
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 80
Start vector guessed from diagonal
... selected element no. 49
Start vector guessed from diagonal
... selected element no. 33
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3325896307 9.0502242253
2 0.3335910814 9.0774750837
3 0.5339000309 14.5281588695
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.166859842953301
@@ 4 2 -124.165858392303377
@@ 4 3 -123.965549442790888
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0502 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2866 %
Double Excitation Contribution : 8.7134 %
||T1||/||T2|| : 3.2367
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.628290 |
| 2 3 | 2 1 | 81 | | 0.235109 |
| 3 2 | 1 1 | 49 | | 0.628290 |
| 3 2 | 2 1 | 50 | | 0.235109 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.085000 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.078050 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.078050 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.085000 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.191088
Printed all double excitations greater than 0.059037
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0775 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8899 %
Double Excitation Contribution : 8.1101 %
||T1||/||T2|| : 3.3661
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.630532 |
| 2 3 | 2 1 | 81 | | 0.234530 |
| 3 2 | 1 1 | 49 | | -0.630532 |
| 3 2 | 2 1 | 50 | | -0.234530 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.075135 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.075135 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.075135 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.075135 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9632
Printed all single excitations greater than 0.191718
Printed all double excitations greater than 0.056956
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.5282 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0042 %
Double Excitation Contribution : 4.9958 %
||T1||/||T2|| : 4.3608
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 33 | | 0.959023 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.135160 |
| 4 1 1 1 | 5 13 1 2 | 5 68 | 34271 | 0.071624 |
| 4 1 1 1 | 7 13 1 2 | 7 68 | 34273 | 0.054853 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.194940
Printed all double excitations greater than 0.044703
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 103842
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 80
Start vector guessed from diagonal
... selected element no. 49
Start vector guessed from diagonal
... selected element no. 33
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3267181545 8.8904532296
2 0.3331510535 9.0655013155
3 0.5280975551 14.3702654710
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.172731319184507
@@ 4 2 -124.166298420199411
@@ 4 3 -123.971351918597634
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8905 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2580 %
Double Excitation Contribution (+/-): 0.7910 % / 1.9509 %
||T1||/||T2|| : 5.9557
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.647063 |
| 2 3 | 2 1 | 81 | | 0.240018 |
| 3 2 | 1 1 | 49 | | 0.647063 |
| 3 2 | 2 1 | 50 | | 0.240018 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.036591 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.036591 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.197239
Printed all double excitations greater than 0.033118
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0655 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0166 %
Double Excitation Contribution (+/-): 0.8199 % / 2.1635 %
||T1||/||T2|| : 5.7025
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.648267 |
| 2 3 | 2 1 | 81 | | 0.239833 |
| 3 2 | 1 1 | 49 | | -0.648267 |
| 3 2 | 2 1 | 50 | | -0.239833 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | -0.042185 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.035005 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | -0.035005 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.042185 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.196994
Printed all double excitations greater than 0.034545
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3703 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3305 %
Double Excitation Contribution (+/-): 0.1430 % / 0.5265 %
||T1||/||T2|| : 12.1805
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 33 | | 0.989545 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | -0.027642 |
| 4 1 1 1 | 7 13 1 2 | 7 68 | (-) 34273 | -0.020220 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.199329
Printed all double excitations greater than 0.016365
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 227
Number of t2 amplitudes : 59043
Total number of amplitudes in ccsd : 59270
Iter. 1: Coupled cluster RSTAR energy : -124.4994494736542805
Iter. 1: Coupled cluster CCSD energy : -124.4878382883825623
Iter. 2: Coupled cluster CCSD energy : -124.4966105638247598
Iter. 3: Coupled cluster CCSD energy : -124.5008929251502678
Iter. 4: Coupled cluster CCSD energy : -124.5002189556852414
Iter. 5: Coupled cluster CCSD energy : -124.5002918752594212
Iter. 6: Coupled cluster CCSD energy : -124.5002415239813445
Iter. 7: Coupled cluster CCSD energy : -124.5002285295827278
Iter. 8: Coupled cluster CCSD energy : -124.5002257082992685
Iter. 9: Coupled cluster CCSD energy : -124.5002259094209052
Iter. 10: Coupled cluster CCSD energy : -124.5002249763516886
Iter. 11: Coupled cluster CCSD energy : -124.5002249579676885
Iter. 12: Coupled cluster CCSD energy : -124.5002249122473472
Iter. 13: Coupled cluster CCSD energy : -124.5002249226657369
Iter. 14: Coupled cluster CCSD energy : -124.5002249109930972
Iter. 15: Coupled cluster CCSD energy : -124.5002249093610374
CCSD energy converged to within 0.10D-07 is -124.500224909361
Final 2-norm of the CC vector function: 6.35724652D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.1308836486
Total RSTAR energy: -124.4994494737
Total CCSD energy: -124.5002249094
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 59270
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3476750024 9.4607180700
2 0.3483455188 9.4789637507
3 0.3711043535 10.0982631450
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.152549906977953
@@ 1 2 -124.151879390529899
@@ 1 3 -124.129120555862499
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4607 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5269 %
Double Excitation Contribution : 5.4731 %
||T1||/||T2|| : 4.1559
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.561763 |
| 1 1 | 2 3 | 112 | | 0.651612 |
| 1 1 | 3 3 | 113 | | 0.224964 |
| 2 2 | 1 1 | 166 | | -0.244275 |
| 3 3 | 1 1 | 197 | | -0.244275 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | 0.050843 |
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | 0.056646 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | 0.052356 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9585
Printed all single excitations greater than 0.194450
Printed all double excitations greater than 0.046789
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4790 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.9591 %
Double Excitation Contribution : 11.0409 %
||T1||/||T2|| : 2.8385
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 166 | | 0.616736 |
| 2 2 | 2 1 | 167 | | 0.230284 |
| 3 3 | 1 1 | 197 | | -0.616736 |
| 3 3 | 2 1 | 198 | | -0.230284 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 3 3 | 63 63 | 27894 | 0.103170 |
| 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | 0.097344 |
| 3 3 1 1 | 1 1 3 3 | 63 63 | 41424 | -0.103170 |
| 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | -0.097344 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9524
Printed all single excitations greater than 0.188636
Printed all double excitations greater than 0.066456
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0983 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5793 %
Double Excitation Contribution : 8.4207 %
||T1||/||T2|| : 3.2978
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | -0.670033 |
| 1 1 | 2 3 | 112 | | 0.618772 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.066021 |
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | 0.066196 |
| 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | 0.114594 |
| 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | 0.114594 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9310
Printed all single excitations greater than 0.191394
Printed all double excitations greater than 0.058037
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 118313
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3012200750 8.1966151919
2 0.3323258927 9.0430475496
3 0.3442005811 9.3661742571
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.199004834384155
@@ 1 2 -124.167899016647155
@@ 1 3 -124.156024328281347
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1966 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0064 %
Double Excitation Contribution (+/-): 0.1955 % / 0.7982 %
||T1||/||T2|| : 9.9820
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.674458 |
| 1 1 | 2 3 | 112 | | 0.521083 |
| 1 1 | 3 3 | 113 | | 0.461670 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | -0.021926 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.199004
Printed all double excitations greater than 0.019936
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0430 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7698 %
Double Excitation Contribution (+/-): 0.8868 % / 1.3435 %
||T1||/||T2|| : 6.6211
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 166 | | 0.638577 |
| 2 2 | 2 1 | 167 | | 0.239413 |
| 3 3 | 1 1 | 197 | | 0.638577 |
| 3 3 | 2 1 | 198 | | 0.239413 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.037590 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.197757
Printed all double excitations greater than 0.029868
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3662 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6400 %
Double Excitation Contribution (+/-): 0.6402 % / 1.7198 %
||T1||/||T2|| : 6.4321
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 166 | | 0.646165 |
| 2 2 | 2 1 | 167 | | 0.239284 |
| 3 3 | 1 1 | 197 | | -0.646165 |
| 3 3 | 2 1 | 198 | | -0.239284 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | (-) 19472 | -0.045341 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.197626
Printed all double excitations greater than 0.030725
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 55432
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2249426243 6.1210001745
2 0.4107892317 11.1781436122
3 0.4597942163 12.5116370765
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.275282285080337
@@ 2 2 -124.089435677694013
@@ 2 3 -124.040430693089377
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1210 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4003 %
Double Excitation Contribution : 5.5997 %
||T1||/||T2|| : 4.1059
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.901507 |
| 2 1 | 2 3 | 64 | | 0.309763 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.059188 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.097010 |
| 2 1 1 1 | 22 32 3 2 | 84 87 | 14188 | -0.052925 |
| 4 3 1 1 | 15 18 2 2 | 31 49 | 42539 | 0.052925 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.194320
Printed all double excitations greater than 0.047327
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1781 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2553 %
Double Excitation Contribution : 7.7447 %
||T1||/||T2|| : 3.4514
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | -0.335238 |
| 2 1 | 2 3 | 64 | | 0.867151 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.140765 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.112538 |
| 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.081321 |
| 1 1 2 1 | 53 33 1 2 | 146 88 | 14414 | 0.072061 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9532
Printed all single excitations greater than 0.192099
Printed all double excitations greater than 0.055659
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.5116 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7429 %
Double Excitation Contribution : 10.2571 %
||T1||/||T2|| : 2.9579
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 | 94 | | 0.400914 |
| 1 2 | 2 1 | 95 | | 0.294420 |
| 2 1 | 1 2 | 32 | | 0.720290 |
| 2 1 | 2 2 | 33 | | 0.254820 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.078380 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.068052 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.079387 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | 0.095963 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9260
Printed all single excitations greater than 0.189465
Printed all double excitations greater than 0.064053
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 110700
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1222582414 3.3268159806
2 0.4036668642 10.9843341349
3 0.4301096608 11.7038792326
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.377966667923687
@@ 2 2 -124.096558045148015
@@ 2 3 -124.070115248556675
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3268 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4611 %
Double Excitation Contribution (+/-): 0.0781 % / 0.4608 %
||T1||/||T2|| : 13.5856
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.888889 |
| 2 1 | 2 3 | 64 | | 0.429612 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.022460 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.021933 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.199460
Printed all double excitations greater than 0.014682
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9843 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6777 %
Double Excitation Contribution (+/-): 0.2207 % / 1.1016 %
||T1||/||T2|| : 8.6386
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.265479 |
| 2 1 | 1 3 | 63 | | -0.427554 |
| 2 1 | 2 3 | 64 | | 0.828857 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | -0.048950 |
| 1 1 2 1 | 53 33 1 2 | 146 88 | (-) 14414 | -0.037130 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.198673
Printed all double excitations greater than 0.022998
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.7039 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3744 %
Double Excitation Contribution (+/-): 0.4881 % / 2.1375 %
||T1||/||T2|| : 6.0899
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.837800 |
| 2 1 | 2 2 | 33 | | 0.359770 |
| 2 1 | 2 3 | 64 | | -0.266182 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.034881 |
| 1 1 2 1 | 5 44 1 1 | 98 44 | (-) 7150 | 0.033509 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9511
Printed all single excitations greater than 0.197357
Printed all double excitations greater than 0.032407
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 55432
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2249426243 6.1210001745
2 0.4107892317 11.1781436122
3 0.4597942163 12.5116370765
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.275282285080351
@@ 3 2 -124.089435677693629
@@ 3 3 -124.040430693089377
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1210 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4003 %
Double Excitation Contribution : 5.5997 %
||T1||/||T2|| : 4.1059
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.901507 |
| 3 1 | 2 3 | 64 | | 0.309763 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.059188 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.097010 |
| 3 1 1 1 | 22 32 3 2 | 84 87 | 14188 | 0.052925 |
| 4 2 1 1 | 15 18 2 2 | 31 49 | 42539 | 0.052925 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.194320
Printed all double excitations greater than 0.047327
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1781 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2553 %
Double Excitation Contribution : 7.7447 %
||T1||/||T2|| : 3.4514
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | -0.335238 |
| 3 1 | 2 3 | 64 | | 0.867151 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.140765 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.112538 |
| 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.081321 |
| 1 1 3 1 | 37 33 1 2 | 146 88 | 14414 | 0.072061 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9532
Printed all single excitations greater than 0.192099
Printed all double excitations greater than 0.055659
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.5116 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7429 %
Double Excitation Contribution : 10.2571 %
||T1||/||T2|| : 2.9579
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 | 110 | | 0.400914 |
| 1 3 | 2 1 | 111 | | 0.294420 |
| 3 1 | 1 2 | 32 | | 0.720290 |
| 3 1 | 2 2 | 33 | | 0.254820 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.078380 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.068052 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.079387 |
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.095963 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9260
Printed all single excitations greater than 0.189465
Printed all double excitations greater than 0.064053
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 110700
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1222582414 3.3268159806
2 0.4036668642 10.9843341349
3 0.4301096608 11.7038792326
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.377966667923701
@@ 3 2 -124.096558045147674
@@ 3 3 -124.070115248556647
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3268 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4611 %
Double Excitation Contribution (+/-): 0.0781 % / 0.4608 %
||T1||/||T2|| : 13.5856
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.888889 |
| 3 1 | 2 3 | 64 | | 0.429612 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.022460 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.021933 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.199460
Printed all double excitations greater than 0.014682
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9843 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6777 %
Double Excitation Contribution (+/-): 0.2207 % / 1.1016 %
||T1||/||T2|| : 8.6386
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.265479 |
| 3 1 | 1 3 | 63 | | -0.427554 |
| 3 1 | 2 3 | 64 | | 0.828857 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | -0.048950 |
| 1 1 3 1 | 37 33 1 2 | 146 88 | (-) 14414 | -0.037130 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.198673
Printed all double excitations greater than 0.022998
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.7039 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3744 %
Double Excitation Contribution (+/-): 0.4881 % / 2.1375 %
||T1||/||T2|| : 6.0899
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.837800 |
| 3 1 | 2 2 | 33 | | 0.359770 |
| 3 1 | 2 3 | 64 | | -0.266182 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.034881 |
| 4 1 2 1 | 5 44 1 1 | 98 44 | (-) 7150 | 0.033509 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9511
Printed all single excitations greater than 0.197357
Printed all double excitations greater than 0.032407
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 51976
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3483471093 9.4790070308
2 0.3538767114 9.6294751560
3 0.4195790514 11.4173267730
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.151877800016564
@@ 4 2 -124.146348197994556
@@ 4 3 -124.080645858000750
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4790 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.4798 %
Double Excitation Contribution : 13.5202 %
||T1||/||T2|| : 2.5291
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.608086 |
| 2 3 | 2 1 | 81 | | 0.227028 |
| 3 2 | 1 1 | 49 | | 0.608086 |
| 3 2 | 2 1 | 50 | | 0.227028 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.203443 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.095964 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.095964 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9500
Printed all single excitations greater than 0.185989
Printed all double excitations greater than 0.073540
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6295 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0486 %
Double Excitation Contribution : 6.9514 %
||T1||/||T2|| : 3.6586
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.633265 |
| 2 3 | 2 1 | 81 | | 0.234243 |
| 3 2 | 1 1 | 49 | | -0.633265 |
| 3 2 | 2 1 | 50 | | -0.234243 |
+-----------------------------------------------------------------------------+
| 4 2 2 1 | 15 1 1 1 | 108 1 | 108 | 0.012299 |
| 4 2 2 1 | 4 1 1 3 | 97 63 | 10265 | -0.024577 |
| 4 2 2 1 | 9 1 1 3 | 102 63 | 10270 | -0.015354 |
| 4 2 2 1 | 4 2 1 3 | 97 64 | 10429 | -0.012946 |
| 1 2 3 1 | 43 1 1 1 | 152 1 | 152 | -0.012299 |
| 1 2 3 1 | 40 1 1 3 | 149 63 | 10317 | 0.024577 |
| 1 2 3 1 | 41 1 1 3 | 150 63 | 10318 | 0.015354 |
| 1 2 3 1 | 40 2 1 3 | 149 64 | 10481 | 0.012946 |
| 3 1 1 2 | 1 1 3 1 | 63 94 | 15315 | -0.024577 |
| 3 1 1 2 | 2 1 3 1 | 64 94 | 15316 | -0.012946 |
| 3 1 1 2 | 1 2 3 1 | 63 95 | 15479 | -0.015354 |
| 3 1 1 2 | 1 4 1 1 | 1 97 | 15745 | 0.012299 |
| 3 1 1 2 | 1 20 3 1 | 63 113 | 18431 | -0.024577 |
| 3 1 1 2 | 2 20 3 1 | 64 113 | 18432 | -0.012946 |
| 3 1 1 2 | 1 25 3 1 | 63 118 | 19251 | -0.015354 |
| 3 1 1 2 | 1 31 1 1 | 1 124 | 20173 | 0.012299 |
| 4 1 1 1 | 8 45 1 2 | 8 100 | 37794 | 0.010800 |
| 4 1 1 1 | 9 45 1 2 | 9 100 | 37795 | 0.010606 |
| 4 1 1 1 | 11 45 1 2 | 11 100 | 37797 | -0.018528 |
| 4 1 1 1 | 16 45 1 2 | 16 100 | 37802 | -0.012363 |
| 4 1 1 1 | 7 46 1 2 | 7 101 | 37903 | 0.033992 |
| 4 1 1 1 | 8 46 1 2 | 8 101 | 37904 | 0.020717 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | 37905 | 0.045765 |
| 4 1 1 1 | 10 46 1 2 | 10 101 | 37906 | -0.016383 |
| 4 1 1 1 | 11 46 1 2 | 11 101 | 37907 | -0.032510 |
| 4 1 1 1 | 14 46 1 2 | 14 101 | 37910 | 0.026533 |
| 4 1 1 1 | 15 46 1 2 | 15 101 | 37911 | -0.010785 |
| 4 1 1 1 | 3 46 2 2 | 19 101 | 37915 | -0.011775 |
| 4 1 1 1 | 14 48 1 2 | 14 103 | 38130 | 0.026302 |
| 4 1 1 1 | 16 48 1 2 | 16 103 | 38132 | 0.017208 |
| 4 1 1 1 | 3 48 2 2 | 19 103 | 38135 | 0.016115 |
| 4 1 1 1 | 12 52 2 2 | 28 107 | 38584 | -0.013181 |
| 4 1 1 1 | 1 52 3 2 | 33 107 | 38589 | -0.011890 |
| 4 1 1 1 | 5 54 1 3 | 5 164 | 44831 | -0.010800 |
| 4 1 1 1 | 6 54 1 3 | 6 164 | 44832 | -0.010606 |
| 4 1 1 1 | 8 54 1 3 | 8 164 | 44834 | 0.018528 |
| 4 1 1 1 | 13 54 1 3 | 13 164 | 44839 | 0.012363 |
| 4 1 1 1 | 4 55 1 3 | 4 165 | 44940 | -0.033992 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | 44941 | -0.020717 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | 44942 | -0.045765 |
| 4 1 1 1 | 7 55 1 3 | 7 165 | 44943 | -0.016383 |
| 4 1 1 1 | 8 55 1 3 | 8 165 | 44944 | 0.032510 |
| 4 1 1 1 | 11 55 1 3 | 11 165 | 44947 | -0.026533 |
| 4 1 1 1 | 12 55 1 3 | 12 165 | 44948 | -0.010785 |
| 4 1 1 1 | 16 55 1 3 | 16 165 | 44952 | 0.011775 |
| 3 1 2 1 | 12 13 1 2 | 60 68 | 34326 | -0.016383 |
| 3 1 2 1 | 19 15 1 2 | 67 70 | 34553 | -0.010785 |
| 3 1 2 1 | 15 45 1 2 | 63 100 | 37849 | -0.011767 |
| 3 1 2 1 | 16 45 1 2 | 64 100 | 37850 | -0.032137 |
| 3 1 2 1 | 18 45 1 2 | 66 100 | 37852 | 0.011708 |
| 3 1 2 1 | 19 45 1 2 | 67 100 | 37853 | 0.012061 |
| 3 1 2 1 | 21 45 1 2 | 69 100 | 37855 | -0.032239 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.051220 |
| 3 1 2 1 | 15 46 1 2 | 63 101 | 37959 | 0.018921 |
| 3 1 2 1 | 16 46 1 2 | 64 101 | 37960 | 0.034162 |
| 3 1 2 1 | 18 46 1 2 | 66 101 | 37962 | 0.032423 |
| 3 1 2 1 | 19 46 1 2 | 67 101 | 37963 | -0.021768 |
| 3 1 2 1 | 23 46 1 2 | 71 101 | 37967 | -0.012517 |
| 3 1 2 1 | 23 47 1 2 | 71 102 | 38077 | -0.014054 |
| 3 1 2 1 | 28 47 1 2 | 76 102 | 38082 | -0.014143 |
| 3 1 2 1 | 21 48 1 2 | 69 103 | 38185 | 0.019931 |
| 3 1 2 1 | 23 48 1 2 | 71 103 | 38187 | 0.012328 |
| 3 1 2 1 | 12 54 1 3 | 60 164 | 44886 | 0.011767 |
| 3 1 2 1 | 13 54 1 3 | 61 164 | 44887 | 0.032137 |
| 3 1 2 1 | 15 54 1 3 | 63 164 | 44889 | -0.011708 |
| 3 1 2 1 | 16 54 1 3 | 64 164 | 44890 | -0.012061 |
| 3 1 2 1 | 18 54 1 3 | 66 164 | 44892 | 0.032239 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.051220 |
| 3 1 2 1 | 12 55 1 3 | 60 165 | 44996 | -0.019400 |
| 3 1 2 1 | 13 55 1 3 | 61 165 | 44997 | -0.028593 |
| 3 1 2 1 | 15 55 1 3 | 63 165 | 44999 | -0.024349 |
| 3 1 2 1 | 16 55 1 3 | 64 165 | 45000 | 0.018238 |
| 2 1 3 1 | 12 13 1 2 | 91 68 | 34357 | 0.016383 |
| 2 1 3 1 | 19 15 1 2 | 98 70 | 34584 | 0.010785 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.051220 |
| 2 1 3 1 | 15 46 1 2 | 94 101 | 37990 | 0.019400 |
| 2 1 3 1 | 16 46 1 2 | 95 101 | 37991 | 0.028593 |
| 2 1 3 1 | 18 46 1 2 | 97 101 | 37993 | 0.024349 |
| 2 1 3 1 | 19 46 1 2 | 98 101 | 37994 | -0.018238 |
| 2 1 3 1 | 21 48 1 2 | 100 103 | 38216 | 0.019452 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.051220 |
| 2 1 3 1 | 12 55 1 3 | 91 165 | 45027 | -0.018921 |
| 2 1 3 1 | 13 55 1 3 | 92 165 | 45028 | -0.034162 |
| 2 1 3 1 | 15 55 1 3 | 94 165 | 45030 | -0.032423 |
| 2 1 3 1 | 16 55 1 3 | 95 165 | 45031 | 0.021768 |
| 2 1 3 1 | 20 55 1 3 | 99 165 | 45035 | 0.012517 |
| 4 2 1 2 | 11 2 1 1 | 11 167 | 45167 | -0.026302 |
| 4 2 1 2 | 13 2 1 1 | 13 167 | 45169 | -0.017208 |
| 4 2 1 2 | 16 2 1 1 | 16 167 | 45172 | -0.016115 |
| 4 2 1 2 | 9 6 2 1 | 25 171 | 45621 | 0.013181 |
| 4 2 1 2 | 14 6 2 1 | 30 171 | 45626 | 0.011890 |
| 3 2 2 2 | 20 1 1 1 | 68 166 | 45114 | 0.014054 |
| 3 2 2 2 | 25 1 1 1 | 73 166 | 45119 | 0.014143 |
| 3 2 2 2 | 18 2 1 1 | 66 167 | 45222 | -0.019452 |
| 2 2 3 2 | 18 2 1 1 | 97 167 | 45253 | -0.019931 |
| 2 2 3 2 | 20 2 1 1 | 99 167 | 45255 | -0.012328 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.192923
Printed all double excitations greater than 0.010546
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.4173 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 21.1019 %
Double Excitation Contribution : 78.8981 %
||T1||/||T2|| : 0.5172
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.168175 |
| 3 2 | 1 1 | 49 | | 0.168175 |
| 4 1 | 1 3 | 33 | | -0.365785 |
| 4 1 | 2 3 | 34 | | -0.097558 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.719929 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.328338 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.328338 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.091874
Printed all double excitations greater than 0.177649
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 103842
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3441999984 9.3661584008
2 0.3466539852 9.4329347798
3 0.4094946405 11.1429159958
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.156024910988904
@@ 4 2 -124.153570924139828
@@ 4 3 -124.090730268816571
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3662 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6400 %
Double Excitation Contribution (+/-): 0.6402 % / 1.7198 %
||T1||/||T2|| : 6.4321
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.646170 |
| 2 3 | 2 1 | 81 | | 0.239275 |
| 3 2 | 1 1 | 49 | | 0.646170 |
| 3 2 | 2 1 | 50 | | 0.239275 |
+-----------------------------------------------------------------------------+
| 4 2 2 1 | 2 1 1 3 | 95 63 | (-) 10263 | 0.008107 |
| 4 2 2 1 | 3 1 1 3 | 96 63 | (-) 10264 | 0.011017 |
| 4 2 2 1 | 4 1 1 3 | 97 63 | (-) 10265 | 0.011940 |
| 4 2 2 1 | 9 1 1 3 | 102 63 | (-) 10270 | 0.007558 |
| 4 2 2 1 | 4 2 1 3 | 97 64 | (-) 10429 | 0.006338 |
| 1 2 3 1 | 43 1 1 1 | 152 1 | (-) 152 | -0.006249 |
| 1 2 3 1 | 40 1 1 3 | 149 63 | (-) 10317 | 0.012439 |
| 1 2 3 1 | 41 1 1 3 | 150 63 | (-) 10318 | 0.007852 |
| 1 2 3 1 | 40 2 1 3 | 149 64 | (-) 10481 | 0.006484 |
| 3 1 1 2 | 1 1 3 1 | 63 94 | (-) 15315 | -0.012439 |
| 3 1 1 2 | 2 1 3 1 | 64 94 | (-) 15316 | -0.006484 |
| 3 1 1 2 | 1 2 3 1 | 63 95 | (-) 15479 | -0.007852 |
| 3 1 1 2 | 1 4 1 1 | 1 97 | (-) 15745 | 0.006249 |
| 3 1 1 2 | 1 18 3 1 | 63 111 | (-) 18103 | -0.008107 |
| 3 1 1 2 | 1 19 3 1 | 63 112 | (-) 18267 | -0.011017 |
| 3 1 1 2 | 1 20 3 1 | 63 113 | (-) 18431 | 0.011940 |
| 3 1 1 2 | 2 20 3 1 | 64 113 | (-) 18432 | 0.006338 |
| 3 1 1 2 | 1 25 3 1 | 63 118 | (-) 19251 | 0.007558 |
| 4 1 1 1 | 11 45 1 2 | 11 100 | (-) 37797 | -0.009552 |
| 4 1 1 1 | 16 45 1 2 | 16 100 | (-) 37802 | -0.006362 |
| 4 1 1 1 | 7 46 1 2 | 7 101 | (+) 37903 | -0.015788 |
| 4 1 1 1 | 7 46 1 2 | 7 101 | (-) 37903 | 0.017631 |
| 4 1 1 1 | 8 46 1 2 | 8 101 | (+) 37904 | -0.013538 |
| 4 1 1 1 | 8 46 1 2 | 8 101 | (-) 37904 | 0.010718 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | (+) 37905 | -0.026954 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | (-) 37905 | 0.023686 |
| 4 1 1 1 | 10 46 1 2 | 10 101 | (-) 37906 | -0.008058 |
| 4 1 1 1 | 11 46 1 2 | 11 101 | (+) 37907 | 0.014475 |
| 4 1 1 1 | 11 46 1 2 | 11 101 | (-) 37907 | -0.016780 |
| 4 1 1 1 | 14 46 1 2 | 14 101 | (+) 37910 | -0.012192 |
| 4 1 1 1 | 14 46 1 2 | 14 101 | (-) 37910 | 0.013711 |
| 4 1 1 1 | 14 48 1 2 | 14 103 | (+) 38130 | -0.010594 |
| 4 1 1 1 | 14 48 1 2 | 14 103 | (-) 38130 | 0.013589 |
| 4 1 1 1 | 16 48 1 2 | 16 103 | (+) 38132 | -0.011147 |
| 4 1 1 1 | 16 48 1 2 | 16 103 | (-) 38132 | 0.009023 |
| 4 1 1 1 | 3 48 2 2 | 19 103 | (-) 38135 | 0.008213 |
| 4 1 1 1 | 12 52 2 2 | 28 107 | (-) 38584 | -0.006760 |
| 4 1 1 1 | 8 54 1 3 | 8 164 | (-) 44834 | -0.009552 |
| 4 1 1 1 | 13 54 1 3 | 13 164 | (-) 44839 | -0.006362 |
| 4 1 1 1 | 4 55 1 3 | 4 165 | (+) 44940 | -0.015788 |
| 4 1 1 1 | 4 55 1 3 | 4 165 | (-) 44940 | 0.017631 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | (+) 44941 | -0.013538 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | (-) 44941 | 0.010718 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | (+) 44942 | -0.026954 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | (-) 44942 | 0.023686 |
| 4 1 1 1 | 7 55 1 3 | 7 165 | (-) 44943 | 0.008058 |
| 4 1 1 1 | 8 55 1 3 | 8 165 | (+) 44944 | 0.014475 |
| 4 1 1 1 | 8 55 1 3 | 8 165 | (-) 44944 | -0.016780 |
| 4 1 1 1 | 11 55 1 3 | 11 165 | (+) 44947 | -0.012192 |
| 4 1 1 1 | 11 55 1 3 | 11 165 | (-) 44947 | 0.013711 |
| 3 1 2 1 | 15 45 1 2 | 63 100 | (-) 37849 | -0.006184 |
| 3 1 2 1 | 16 45 1 2 | 64 100 | (+) 37850 | 0.011581 |
| 3 1 2 1 | 16 45 1 2 | 64 100 | (-) 37850 | -0.016726 |
| 3 1 2 1 | 18 45 1 2 | 66 100 | (-) 37852 | 0.006207 |
| 3 1 2 1 | 19 45 1 2 | 67 100 | (-) 37853 | 0.006239 |
| 3 1 2 1 | 21 45 1 2 | 69 100 | (+) 37855 | 0.012923 |
| 3 1 2 1 | 21 45 1 2 | 69 100 | (-) 37855 | -0.016701 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.025053 |
| 3 1 2 1 | 15 46 1 2 | 63 101 | (-) 37959 | 0.008923 |
| 3 1 2 1 | 16 46 1 2 | 64 101 | (-) 37960 | 0.017156 |
| 3 1 2 1 | 18 46 1 2 | 66 101 | (-) 37962 | 0.016785 |
| 3 1 2 1 | 19 46 1 2 | 67 101 | (-) 37963 | -0.011042 |
| 3 1 2 1 | 23 46 1 2 | 71 101 | (-) 37967 | -0.006468 |
| 3 1 2 1 | 23 47 1 2 | 71 102 | (-) 38077 | -0.007389 |
| 3 1 2 1 | 28 47 1 2 | 76 102 | (-) 38082 | -0.007372 |
| 3 1 2 1 | 21 48 1 2 | 69 103 | (-) 38185 | 0.009425 |
| 3 1 2 1 | 12 54 1 3 | 60 164 | (-) 44886 | -0.006184 |
| 3 1 2 1 | 13 54 1 3 | 61 164 | (+) 44887 | 0.011581 |
| 3 1 2 1 | 13 54 1 3 | 61 164 | (-) 44887 | -0.016726 |
| 3 1 2 1 | 15 54 1 3 | 63 164 | (-) 44889 | 0.006207 |
| 3 1 2 1 | 16 54 1 3 | 64 164 | (-) 44890 | 0.006239 |
| 3 1 2 1 | 18 54 1 3 | 66 164 | (+) 44892 | 0.012923 |
| 3 1 2 1 | 18 54 1 3 | 66 164 | (-) 44892 | -0.016701 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.020288 |
| 3 1 2 1 | 12 55 1 3 | 60 165 | (-) 44996 | 0.007950 |
| 3 1 2 1 | 13 55 1 3 | 61 165 | (-) 44997 | 0.013752 |
| 3 1 2 1 | 15 55 1 3 | 63 165 | (-) 44999 | 0.012231 |
| 3 1 2 1 | 16 55 1 3 | 64 165 | (-) 45000 | -0.008908 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.020288 |
| 2 1 3 1 | 15 46 1 2 | 94 101 | (-) 37990 | 0.007950 |
| 2 1 3 1 | 16 46 1 2 | 95 101 | (+) 37991 | -0.009532 |
| 2 1 3 1 | 16 46 1 2 | 95 101 | (-) 37991 | 0.013752 |
| 2 1 3 1 | 18 46 1 2 | 97 101 | (+) 37993 | -0.009441 |
| 2 1 3 1 | 18 46 1 2 | 97 101 | (-) 37993 | 0.012231 |
| 2 1 3 1 | 19 46 1 2 | 98 101 | (+) 37994 | 0.007088 |
| 2 1 3 1 | 19 46 1 2 | 98 101 | (-) 37994 | -0.008908 |
| 2 1 3 1 | 21 48 1 2 | 100 103 | (-) 38216 | 0.008272 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.025053 |
| 2 1 3 1 | 12 55 1 3 | 91 165 | (-) 45027 | 0.008923 |
| 2 1 3 1 | 13 55 1 3 | 92 165 | (-) 45028 | 0.017156 |
| 2 1 3 1 | 15 55 1 3 | 94 165 | (-) 45030 | 0.016785 |
| 2 1 3 1 | 16 55 1 3 | 95 165 | (-) 45031 | -0.011042 |
| 2 1 3 1 | 20 55 1 3 | 99 165 | (-) 45035 | -0.006468 |
| 4 2 1 2 | 11 2 1 1 | 11 167 | (+) 45167 | -0.010594 |
| 4 2 1 2 | 11 2 1 1 | 11 167 | (-) 45167 | 0.013589 |
| 4 2 1 2 | 13 2 1 1 | 13 167 | (+) 45169 | -0.011147 |
| 4 2 1 2 | 13 2 1 1 | 13 167 | (-) 45169 | 0.009023 |
| 4 2 1 2 | 16 2 1 1 | 16 167 | (-) 45172 | 0.008213 |
| 4 2 1 2 | 9 6 2 1 | 25 171 | (-) 45621 | -0.006760 |
| 3 2 2 2 | 20 1 1 1 | 68 166 | (-) 45114 | -0.007389 |
| 3 2 2 2 | 25 1 1 1 | 73 166 | (-) 45119 | -0.007372 |
| 3 2 2 2 | 18 2 1 1 | 66 167 | (-) 45222 | 0.008272 |
| 3 2 2 2 | 25 4 1 1 | 73 169 | (+) 45449 | 0.009532 |
| 2 2 3 2 | 18 2 1 1 | 97 167 | (-) 45253 | 0.009425 |
| 2 2 3 2 | 8 8 1 1 | 87 173 | (+) 45903 | 0.009441 |
| 2 2 3 2 | 15 10 1 1 | 94 175 | (+) 46130 | -0.007088 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.197626
Printed all double excitations greater than 0.006145
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4329 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9079 %
Double Excitation Contribution (+/-): 0.6937 % / 4.3983 %
||T1||/||T2|| : 4.3172
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.639322 |
| 2 3 | 2 1 | 81 | | 0.237174 |
| 3 2 | 1 1 | 49 | | -0.639322 |
| 3 2 | 2 1 | 50 | | -0.237174 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.125744 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.061098 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.061098 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.194841
Printed all double excitations greater than 0.045131
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.1429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 29.9178 %
Double Excitation Contribution (+/-): 1.4810 % / 68.6012 %
||T1||/||T2|| : 0.6534
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.360488 |
| 2 3 | 2 1 | 81 | | 0.123550 |
| 3 2 | 1 1 | 49 | | -0.360488 |
| 3 2 | 2 1 | 50 | | -0.123550 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | -0.659024 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.315341 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.315341 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9611
Printed all single excitations greater than 0.109394
Printed all double excitations greater than 0.167430
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 227
Number of t2 amplitudes : 59043
Total number of amplitudes in ccsd : 59270
Iter. 1: Coupled cluster RSTAR energy : -124.5002249093610374
Iter. 1: Coupled cluster CC3 energy : -124.5160850649854893
Iter. 2: Coupled cluster CC3 energy : -124.5153178981880444
Iter. 3: Coupled cluster CC3 energy : -124.5160468306319927
Iter. 4: Coupled cluster CC3 energy : -124.5163667665650706
Iter. 5: Coupled cluster CC3 energy : -124.5163350099582118
Iter. 6: Coupled cluster CC3 energy : -124.5163203205360531
Iter. 7: Coupled cluster CC3 energy : -124.5163249999489778
Iter. 8: Coupled cluster CC3 energy : -124.5163236953234076
Iter. 9: Coupled cluster CC3 energy : -124.5163236128202442
Iter. 10: Coupled cluster CC3 energy : -124.5163236226230907
CC3 energy converged to within 0.10D-07 is -124.516323622623
Final 2-norm of the CC vector function: 2.36042212D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.1308836486
Total RSTAR energy: -124.5002249094
Total CC3 energy: -124.5163236226
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 59270
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.371104
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3356904617 9.1346021296
2 0.3363734205 9.1531863819
3 0.3637268399 9.8975107868
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.180633160900371
@@ 1 2 -124.179950202171199
@@ 1 3 -124.152596782765599
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1346 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.0949 %
Double Excitation Contribution : 17.9051 %
||T1||/||T2|| : 2.1413
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 166 | | 0.588193 |
| 2 2 | 2 1 | 167 | | 0.229656 |
| 3 3 | 1 1 | 197 | | -0.588193 |
| 3 3 | 2 1 | 198 | | -0.229656 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.086619 |
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | 0.086619 |
| 2 2 1 1 | 1 1 3 3 | 63 63 | 27894 | 0.135946 |
| 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | 0.125035 |
| 3 3 1 1 | 1 1 3 3 | 63 63 | 41424 | -0.135946 |
| 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | -0.125035 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9384
Printed all single excitations greater than 0.181212
Printed all double excitations greater than 0.084629
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1532 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5610 %
Double Excitation Contribution : 8.4390 %
||T1||/||T2|| : 3.2939
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.605798 |
| 1 1 | 2 3 | 112 | | 0.557977 |
| 1 1 | 3 3 | 113 | | 0.209756 |
| 2 2 | 1 1 | 166 | | -0.274553 |
| 3 3 | 1 1 | 197 | | -0.274553 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | 0.059811 |
| 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | 0.073131 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9392
Printed all single excitations greater than 0.191375
Printed all double excitations greater than 0.058100
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.8975 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.9168 %
Double Excitation Contribution : 12.0832 %
||T1||/||T2|| : 2.6974
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | -0.525633 |
| 1 1 | 2 3 | 112 | | 0.719093 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | 0.078472 |
| 2 2 1 1 | 1 1 3 3 | 63 63 | 27894 | 0.086248 |
| 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | 0.142062 |
| 3 3 1 1 | 1 1 3 3 | 63 63 | 41424 | 0.086248 |
| 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | 0.142062 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9245
Printed all single excitations greater than 0.187528
Printed all double excitations greater than 0.069522
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= 0.363727
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.335744 9.136072
2 0.336440 9.154989
3 0.363763 9.898503
Converged root to diff. -0.000036 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -124.152560320660456
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1361 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.1173 %
Double Excitation Contribution : 17.8827 %
||T1||/||T2|| : 2.1429
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 166 | | 0.588283 |
| 2 2 | 2 1 | 167 | | 0.229675 |
| 3 3 | 1 1 | 197 | | -0.588283 |
| 3 3 | 2 1 | 198 | | -0.229675 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.086463 |
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | 0.086463 |
| 2 2 1 1 | 1 1 3 3 | 63 63 | 27894 | 0.135903 |
| 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | 0.125009 |
| 3 3 1 1 | 1 1 3 3 | 63 63 | 41424 | -0.135903 |
| 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | -0.125009 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9385
Printed all single excitations greater than 0.181237
Printed all double excitations greater than 0.084576
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1550 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5755 %
Double Excitation Contribution : 8.4245 %
||T1||/||T2|| : 3.2970
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.605514 |
| 1 1 | 2 3 | 112 | | 0.558376 |
| 1 1 | 3 3 | 113 | | 0.209801 |
| 2 2 | 1 1 | 166 | | -0.274579 |
| 3 3 | 1 1 | 197 | | -0.274579 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | 0.059763 |
| 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | 0.072903 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9392
Printed all single excitations greater than 0.191390
Printed all double excitations greater than 0.058050
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.8985 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.9239 %
Double Excitation Contribution : 12.0761 %
||T1||/||T2|| : 2.6983
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | -0.526092 |
| 1 1 | 2 3 | 112 | | 0.718701 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | 0.078414 |
| 2 2 1 1 | 1 1 3 3 | 63 63 | 27894 | 0.086215 |
| 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | 0.142029 |
| 3 3 1 1 | 1 1 3 3 | 63 63 | 41424 | 0.086215 |
| 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | 0.142029 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9245
Printed all single excitations greater than 0.187536
Printed all double excitations greater than 0.069501
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= 0.336440
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.335953 9.141759
2 0.336686 9.161685
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= 0.336686
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.335953 9.141747
2 0.336684 9.161645
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -124.179639366615632
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1417 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.2567 %
Double Excitation Contribution : 17.7433 %
||T1||/||T2|| : 2.1531
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 166 | | 0.588866 |
| 2 2 | 2 1 | 167 | | 0.229739 |
| 3 3 | 1 1 | 197 | | -0.588866 |
| 3 3 | 2 1 | 198 | | -0.229739 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.085951 |
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | 0.085951 |
| 2 2 1 1 | 1 1 3 3 | 63 63 | 27894 | 0.135156 |
| 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | 0.124389 |
| 3 3 1 1 | 1 1 3 3 | 63 63 | 41424 | -0.135156 |
| 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | -0.124389 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9388
Printed all single excitations greater than 0.181391
Printed all double excitations greater than 0.084246
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1616 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6402 %
Double Excitation Contribution : 8.3598 %
||T1||/||T2|| : 3.3109
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.605134 |
| 1 1 | 2 3 | 112 | | 0.559859 |
| 1 1 | 3 3 | 113 | | 0.209954 |
| 2 2 | 1 1 | 166 | | -0.274164 |
| 3 3 | 1 1 | 197 | | -0.274164 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | 0.059689 |
| 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | 0.071956 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9396
Printed all single excitations greater than 0.191458
Printed all double excitations greater than 0.057827
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.335953
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.335954 9.141783
Converged root to diff. -0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -124.180369251209655
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1418 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.2567 %
Double Excitation Contribution : 17.7433 %
||T1||/||T2|| : 2.1531
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 166 | | 0.588866 |
| 2 2 | 2 1 | 167 | | 0.229739 |
| 3 3 | 1 1 | 197 | | -0.588866 |
| 3 3 | 2 1 | 198 | | -0.229739 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.085951 |
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | 0.085951 |
| 2 2 1 1 | 1 1 3 3 | 63 63 | 27894 | 0.135156 |
| 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | 0.124389 |
| 3 3 1 1 | 1 1 3 3 | 63 63 | 41424 | -0.135156 |
| 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | -0.124389 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9388
Printed all single excitations greater than 0.181391
Printed all double excitations greater than 0.084246
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 118313
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.344201
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2948080253 8.0221344441
2 0.3250970046 8.8463394981
3 0.3349469881 9.1143711821
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.221515597343327
@@ 1 2 -124.191226618006993
@@ 1 3 -124.181376634560749
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0221 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6143 %
Double Excitation Contribution (+/-): 0.2916 % / 1.0941 %
||T1||/||T2|| : 8.4360
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.680756 |
| 1 1 | 2 3 | 112 | | 0.523220 |
| 1 1 | 3 3 | 113 | | 0.449313 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 58 56 | (-) 1709 | -0.009789 |
| 1 1 1 1 | 8 1 2 2 | 63 56 | (-) 2009 | -0.008017 |
| 1 1 1 1 | 3 1 3 2 | 113 56 | (+) 6384 | 0.006859 |
| 1 1 1 1 | 3 1 3 2 | 113 56 | (-) 6384 | 0.006917 |
| 1 1 1 1 | 5 1 3 2 | 115 56 | (+) 6611 | -0.010631 |
| 1 1 1 1 | 5 1 3 2 | 115 56 | (-) 6611 | -0.004823 |
| 1 1 1 1 | 7 1 3 2 | 117 56 | (+) 6842 | 0.005078 |
| 1 1 1 1 | 8 1 3 2 | 118 56 | (+) 6959 | 0.004756 |
| 1 1 1 1 | 3 2 2 2 | 58 57 | (-) 1710 | -0.004998 |
| 1 1 1 1 | 8 2 2 2 | 63 57 | (-) 2010 | -0.005577 |
| 1 1 1 1 | 1 2 3 2 | 111 57 | (-) 6162 | 0.007747 |
| 1 1 1 1 | 2 2 3 2 | 112 57 | (-) 6273 | 0.005920 |
| 1 1 1 1 | 3 2 3 2 | 113 57 | (+) 6385 | 0.006701 |
| 1 1 1 1 | 3 2 3 2 | 113 57 | (-) 6385 | 0.006447 |
| 1 1 1 1 | 5 2 3 2 | 115 57 | (+) 6612 | -0.006511 |
| 1 1 1 1 | 8 2 3 2 | 118 57 | (+) 6960 | 0.005135 |
| 1 1 1 1 | 1 3 3 2 | 111 58 | (-) 6163 | 0.005691 |
| 1 1 1 1 | 3 3 3 2 | 113 58 | (-) 6386 | 0.006717 |
| 1 1 1 1 | 5 3 3 2 | 115 58 | (-) 6613 | -0.005274 |
| 1 1 1 1 | 1 5 3 2 | 111 60 | (-) 6165 | -0.009073 |
| 1 1 1 1 | 2 5 3 2 | 112 60 | (-) 6276 | -0.005334 |
| 1 1 1 1 | 8 5 3 2 | 118 60 | (+) 6963 | -0.004894 |
| 1 1 1 1 | 1 7 3 2 | 111 62 | (-) 6167 | 0.004947 |
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | -0.023374 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.020922 |
| 1 1 1 1 | 6 1 3 3 | 116 111 | (-) 6781 | 0.011600 |
| 1 1 1 1 | 7 1 3 3 | 117 111 | (-) 6897 | 0.017209 |
| 1 1 1 1 | 8 1 3 3 | 118 111 | (-) 7014 | 0.010482 |
| 1 1 1 1 | 11 1 3 3 | 121 111 | (-) 7371 | 0.008426 |
| 1 1 1 1 | 14 1 3 3 | 124 111 | (-) 7737 | 0.005693 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | 0.019269 |
| 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | 0.008508 |
| 1 1 1 1 | 7 2 3 3 | 117 112 | (-) 6898 | 0.010605 |
| 1 1 1 1 | 11 2 3 3 | 121 112 | (-) 7372 | 0.006036 |
| 1 1 1 1 | 5 3 3 3 | 115 113 | (-) 6668 | 0.007991 |
| 1 1 1 1 | 13 3 3 3 | 123 113 | (-) 7616 | 0.006458 |
| 1 1 1 1 | 13 5 3 3 | 123 115 | (-) 7618 | -0.005027 |
| 2 1 2 1 | 1 1 1 2 | 166 56 | (+) 13751 | 0.009136 |
| 2 1 2 1 | 1 1 1 2 | 166 56 | (-) 13751 | 0.012093 |
| 2 1 2 1 | 2 1 1 2 | 167 56 | (-) 13917 | 0.006106 |
| 2 1 2 1 | 3 1 1 2 | 168 56 | (-) 14084 | 0.004956 |
| 2 1 2 1 | 1 2 1 2 | 166 57 | (+) 13752 | 0.006866 |
| 2 1 2 1 | 1 2 1 2 | 166 57 | (-) 13752 | 0.010119 |
| 2 1 2 1 | 2 2 1 2 | 167 57 | (-) 13918 | 0.005033 |
| 2 1 2 1 | 1 3 1 2 | 166 58 | (+) 13753 | 0.004721 |
| 2 1 2 1 | 1 3 1 2 | 166 58 | (-) 13753 | 0.008055 |
| 2 1 2 1 | 1 1 1 3 | 166 111 | (+) 13806 | 0.011321 |
| 2 1 2 1 | 1 1 1 3 | 166 111 | (-) 13806 | 0.014766 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | (+) 13972 | 0.009671 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | 0.014423 |
| 2 1 2 1 | 4 1 1 3 | 169 111 | (+) 14307 | -0.005609 |
| 2 1 2 1 | 4 1 1 3 | 169 111 | (-) 14307 | -0.007867 |
| 2 1 2 1 | 5 1 1 3 | 170 111 | (-) 14476 | -0.004760 |
| 2 1 2 1 | 1 2 1 3 | 166 112 | (+) 13807 | 0.009672 |
| 2 1 2 1 | 1 2 1 3 | 166 112 | (-) 13807 | 0.012194 |
| 2 1 2 1 | 2 2 1 3 | 167 112 | (+) 13973 | 0.006545 |
| 2 1 2 1 | 2 2 1 3 | 167 112 | (-) 13973 | 0.010526 |
| 2 1 2 1 | 4 2 1 3 | 169 112 | (-) 14308 | -0.005289 |
| 2 1 2 1 | 1 3 1 3 | 166 113 | (+) 13808 | 0.005349 |
| 2 1 2 1 | 1 5 1 3 | 166 115 | (+) 13810 | -0.009350 |
| 2 1 2 1 | 1 5 1 3 | 166 115 | (-) 13810 | -0.008658 |
| 3 1 3 1 | 1 1 1 2 | 197 56 | (+) 19362 | 0.009136 |
| 3 1 3 1 | 1 1 1 2 | 197 56 | (-) 19362 | 0.012093 |
| 3 1 3 1 | 2 1 1 2 | 198 56 | (-) 19559 | 0.006106 |
| 3 1 3 1 | 3 1 1 2 | 199 56 | (-) 19757 | 0.004956 |
| 3 1 3 1 | 1 2 1 2 | 197 57 | (+) 19363 | 0.006866 |
| 3 1 3 1 | 1 2 1 2 | 197 57 | (-) 19363 | 0.010119 |
| 3 1 3 1 | 2 2 1 2 | 198 57 | (-) 19560 | 0.005033 |
| 3 1 3 1 | 1 3 1 2 | 197 58 | (+) 19364 | 0.004721 |
| 3 1 3 1 | 1 3 1 2 | 197 58 | (-) 19364 | 0.008055 |
| 3 1 3 1 | 1 1 1 3 | 197 111 | (+) 19417 | 0.011321 |
| 3 1 3 1 | 1 1 1 3 | 197 111 | (-) 19417 | 0.014766 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | (+) 19614 | 0.009671 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | 0.014423 |
| 3 1 3 1 | 4 1 1 3 | 200 111 | (+) 20011 | -0.005609 |
| 3 1 3 1 | 4 1 1 3 | 200 111 | (-) 20011 | -0.007867 |
| 3 1 3 1 | 5 1 1 3 | 201 111 | (-) 20211 | -0.004760 |
| 3 1 3 1 | 1 2 1 3 | 197 112 | (+) 19418 | 0.009672 |
| 3 1 3 1 | 1 2 1 3 | 197 112 | (-) 19418 | 0.012194 |
| 3 1 3 1 | 2 2 1 3 | 198 112 | (+) 19615 | 0.006545 |
| 3 1 3 1 | 2 2 1 3 | 198 112 | (-) 19615 | 0.010526 |
| 3 1 3 1 | 4 2 1 3 | 200 112 | (-) 20012 | -0.005289 |
| 3 1 3 1 | 1 3 1 3 | 197 113 | (+) 19419 | 0.005349 |
| 3 1 3 1 | 1 5 1 3 | 197 115 | (+) 19421 | -0.009350 |
| 3 1 3 1 | 1 5 1 3 | 197 115 | (-) 19421 | -0.008658 |
| 2 2 1 1 | 1 1 3 2 | 63 32 | (-) 27863 | -0.012419 |
| 2 2 1 1 | 3 1 3 2 | 65 32 | (-) 27990 | -0.007087 |
| 2 2 1 1 | 1 2 3 2 | 63 33 | (-) 27864 | -0.008719 |
| 2 2 1 1 | 3 2 3 2 | 65 33 | (-) 27991 | -0.005266 |
| 2 2 1 1 | 2 1 3 3 | 64 63 | (-) 27957 | 0.006357 |
| 2 2 1 1 | 3 1 3 3 | 65 63 | (-) 28021 | -0.013864 |
| 2 2 1 1 | 6 1 3 3 | 68 63 | (-) 28219 | 0.006983 |
| 2 2 1 1 | 3 2 3 3 | 65 64 | (-) 28022 | -0.007544 |
| 1 2 2 1 | 1 1 1 3 | 94 63 | (-) 30312 | -0.014498 |
| 1 2 2 1 | 2 1 1 3 | 95 63 | (-) 30406 | -0.010750 |
| 1 2 2 1 | 3 1 1 3 | 96 63 | (-) 30501 | -0.008174 |
| 1 2 2 1 | 5 1 1 3 | 98 63 | (-) 30694 | 0.004813 |
| 1 2 2 1 | 1 2 1 3 | 94 64 | (-) 30313 | -0.006671 |
| 1 2 2 1 | 2 2 1 3 | 95 64 | (-) 30407 | -0.005570 |
| 3 3 1 1 | 1 1 3 2 | 63 32 | (-) 41393 | -0.012419 |
| 3 3 1 1 | 3 1 3 2 | 65 32 | (-) 41520 | -0.007087 |
| 3 3 1 1 | 1 2 3 2 | 63 33 | (-) 41394 | -0.008719 |
| 3 3 1 1 | 3 2 3 2 | 65 33 | (-) 41521 | -0.005266 |
| 3 3 1 1 | 2 1 3 3 | 64 63 | (-) 41487 | 0.006357 |
| 3 3 1 1 | 3 1 3 3 | 65 63 | (-) 41551 | -0.013864 |
| 3 3 1 1 | 6 1 3 3 | 68 63 | (-) 41749 | 0.006983 |
| 3 3 1 1 | 3 2 3 3 | 65 64 | (-) 41552 | -0.007544 |
| 1 3 3 1 | 1 1 1 3 | 110 63 | (-) 45466 | -0.014498 |
| 1 3 3 1 | 2 1 1 3 | 111 63 | (-) 45576 | -0.010750 |
| 1 3 3 1 | 3 1 1 3 | 112 63 | (-) 45687 | -0.008174 |
| 1 3 3 1 | 5 1 1 3 | 114 63 | (-) 45912 | 0.004813 |
| 1 3 3 1 | 1 2 1 3 | 110 64 | (-) 45467 | -0.006671 |
| 1 3 3 1 | 2 2 1 3 | 111 64 | (-) 45577 | -0.005570 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.198609
Printed all double excitations greater than 0.004709
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8463 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0063 %
Double Excitation Contribution (+/-): 1.8731 % / 2.1206 %
||T1||/||T2|| : 4.9030
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 166 | | 0.628876 |
| 2 2 | 2 1 | 167 | | 0.244649 |
| 3 3 | 1 1 | 197 | | 0.628876 |
| 3 3 | 2 1 | 198 | | 0.244649 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.070152 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9569
Printed all single excitations greater than 0.195966
Printed all double excitations greater than 0.039969
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.1144 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7074 %
Double Excitation Contribution (+/-): 1.1284 % / 3.1642 %
||T1||/||T2|| : 4.7219
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 166 | | 0.636686 |
| 2 2 | 2 1 | 167 | | 0.245466 |
| 3 3 | 1 1 | 197 | | -0.636686 |
| 3 3 | 2 1 | 198 | | -0.245466 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | (-) 19472 | -0.079602 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.195660
Printed all double excitations greater than 0.041437
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= 0.334947
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.294855 8.023401
2 0.325127 8.847161
3 0.334989 9.115503
Converged root to diff. -0.000042 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -124.181335041616208
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0234 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6155 %
Double Excitation Contribution (+/-): 0.2913 % / 1.0932 %
||T1||/||T2|| : 8.4397
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.680754 |
| 1 1 | 2 3 | 112 | | 0.523224 |
| 1 1 | 3 3 | 113 | | 0.449322 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 58 56 | (-) 1709 | -0.009785 |
| 1 1 1 1 | 8 1 2 2 | 63 56 | (-) 2009 | -0.008015 |
| 1 1 1 1 | 3 1 3 2 | 113 56 | (+) 6384 | 0.006859 |
| 1 1 1 1 | 3 1 3 2 | 113 56 | (-) 6384 | 0.006914 |
| 1 1 1 1 | 5 1 3 2 | 115 56 | (+) 6611 | -0.010627 |
| 1 1 1 1 | 5 1 3 2 | 115 56 | (-) 6611 | -0.004822 |
| 1 1 1 1 | 7 1 3 2 | 117 56 | (+) 6842 | 0.005076 |
| 1 1 1 1 | 8 1 3 2 | 118 56 | (+) 6959 | 0.004755 |
| 1 1 1 1 | 3 2 2 2 | 58 57 | (-) 1710 | -0.004995 |
| 1 1 1 1 | 8 2 2 2 | 63 57 | (-) 2010 | -0.005575 |
| 1 1 1 1 | 1 2 3 2 | 111 57 | (-) 6162 | 0.007749 |
| 1 1 1 1 | 2 2 3 2 | 112 57 | (-) 6273 | 0.005918 |
| 1 1 1 1 | 3 2 3 2 | 113 57 | (+) 6385 | 0.006697 |
| 1 1 1 1 | 3 2 3 2 | 113 57 | (-) 6385 | 0.006446 |
| 1 1 1 1 | 5 2 3 2 | 115 57 | (+) 6612 | -0.006507 |
| 1 1 1 1 | 8 2 3 2 | 118 57 | (+) 6960 | 0.005132 |
| 1 1 1 1 | 1 3 3 2 | 111 58 | (-) 6163 | 0.005689 |
| 1 1 1 1 | 3 3 3 2 | 113 58 | (-) 6386 | 0.006718 |
| 1 1 1 1 | 5 3 3 2 | 115 58 | (-) 6613 | -0.005278 |
| 1 1 1 1 | 1 5 3 2 | 111 60 | (-) 6165 | -0.009069 |
| 1 1 1 1 | 2 5 3 2 | 112 60 | (-) 6276 | -0.005334 |
| 1 1 1 1 | 8 5 3 2 | 118 60 | (+) 6963 | -0.004892 |
| 1 1 1 1 | 1 7 3 2 | 111 62 | (-) 6167 | 0.004944 |
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | -0.023367 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.020919 |
| 1 1 1 1 | 6 1 3 3 | 116 111 | (-) 6781 | 0.011600 |
| 1 1 1 1 | 7 1 3 3 | 117 111 | (-) 6897 | 0.017206 |
| 1 1 1 1 | 8 1 3 3 | 118 111 | (-) 7014 | 0.010478 |
| 1 1 1 1 | 11 1 3 3 | 121 111 | (-) 7371 | 0.008426 |
| 1 1 1 1 | 14 1 3 3 | 124 111 | (-) 7737 | 0.005692 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | 0.019270 |
| 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | 0.008506 |
| 1 1 1 1 | 7 2 3 3 | 117 112 | (-) 6898 | 0.010605 |
| 1 1 1 1 | 11 2 3 3 | 121 112 | (-) 7372 | 0.006035 |
| 1 1 1 1 | 5 3 3 3 | 115 113 | (-) 6668 | 0.007988 |
| 1 1 1 1 | 13 3 3 3 | 123 113 | (-) 7616 | 0.006458 |
| 1 1 1 1 | 13 5 3 3 | 123 115 | (-) 7618 | -0.005025 |
| 2 1 2 1 | 1 1 1 2 | 166 56 | (+) 13751 | 0.009122 |
| 2 1 2 1 | 1 1 1 2 | 166 56 | (-) 13751 | 0.012077 |
| 2 1 2 1 | 2 1 1 2 | 167 56 | (-) 13917 | 0.006099 |
| 2 1 2 1 | 3 1 1 2 | 168 56 | (-) 14084 | 0.004952 |
| 2 1 2 1 | 1 2 1 2 | 166 57 | (+) 13752 | 0.006856 |
| 2 1 2 1 | 1 2 1 2 | 166 57 | (-) 13752 | 0.010106 |
| 2 1 2 1 | 2 2 1 2 | 167 57 | (-) 13918 | 0.005028 |
| 2 1 2 1 | 1 3 1 2 | 166 58 | (+) 13753 | 0.004715 |
| 2 1 2 1 | 1 3 1 2 | 166 58 | (-) 13753 | 0.008046 |
| 2 1 2 1 | 1 1 1 3 | 166 111 | (+) 13806 | 0.011315 |
| 2 1 2 1 | 1 1 1 3 | 166 111 | (-) 13806 | 0.014754 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | (+) 13972 | 0.009665 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | 0.014411 |
| 2 1 2 1 | 4 1 1 3 | 169 111 | (+) 14307 | -0.005606 |
| 2 1 2 1 | 4 1 1 3 | 169 111 | (-) 14307 | -0.007862 |
| 2 1 2 1 | 5 1 1 3 | 170 111 | (-) 14476 | -0.004758 |
| 2 1 2 1 | 1 2 1 3 | 166 112 | (+) 13807 | 0.009667 |
| 2 1 2 1 | 1 2 1 3 | 166 112 | (-) 13807 | 0.012185 |
| 2 1 2 1 | 2 2 1 3 | 167 112 | (+) 13973 | 0.006541 |
| 2 1 2 1 | 2 2 1 3 | 167 112 | (-) 13973 | 0.010518 |
| 2 1 2 1 | 4 2 1 3 | 169 112 | (-) 14308 | -0.005286 |
| 2 1 2 1 | 1 3 1 3 | 166 113 | (+) 13808 | 0.005347 |
| 2 1 2 1 | 1 5 1 3 | 166 115 | (+) 13810 | -0.009347 |
| 2 1 2 1 | 1 5 1 3 | 166 115 | (-) 13810 | -0.008652 |
| 3 1 3 1 | 1 1 1 2 | 197 56 | (+) 19362 | 0.009122 |
| 3 1 3 1 | 1 1 1 2 | 197 56 | (-) 19362 | 0.012077 |
| 3 1 3 1 | 2 1 1 2 | 198 56 | (-) 19559 | 0.006099 |
| 3 1 3 1 | 3 1 1 2 | 199 56 | (-) 19757 | 0.004952 |
| 3 1 3 1 | 1 2 1 2 | 197 57 | (+) 19363 | 0.006856 |
| 3 1 3 1 | 1 2 1 2 | 197 57 | (-) 19363 | 0.010106 |
| 3 1 3 1 | 2 2 1 2 | 198 57 | (-) 19560 | 0.005028 |
| 3 1 3 1 | 1 3 1 2 | 197 58 | (+) 19364 | 0.004715 |
| 3 1 3 1 | 1 3 1 2 | 197 58 | (-) 19364 | 0.008046 |
| 3 1 3 1 | 1 1 1 3 | 197 111 | (+) 19417 | 0.011315 |
| 3 1 3 1 | 1 1 1 3 | 197 111 | (-) 19417 | 0.014754 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | (+) 19614 | 0.009665 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | 0.014411 |
| 3 1 3 1 | 4 1 1 3 | 200 111 | (+) 20011 | -0.005606 |
| 3 1 3 1 | 4 1 1 3 | 200 111 | (-) 20011 | -0.007862 |
| 3 1 3 1 | 5 1 1 3 | 201 111 | (-) 20211 | -0.004758 |
| 3 1 3 1 | 1 2 1 3 | 197 112 | (+) 19418 | 0.009667 |
| 3 1 3 1 | 1 2 1 3 | 197 112 | (-) 19418 | 0.012185 |
| 3 1 3 1 | 2 2 1 3 | 198 112 | (+) 19615 | 0.006541 |
| 3 1 3 1 | 2 2 1 3 | 198 112 | (-) 19615 | 0.010518 |
| 3 1 3 1 | 4 2 1 3 | 200 112 | (-) 20012 | -0.005286 |
| 3 1 3 1 | 1 3 1 3 | 197 113 | (+) 19419 | 0.005347 |
| 3 1 3 1 | 1 5 1 3 | 197 115 | (+) 19421 | -0.009347 |
| 3 1 3 1 | 1 5 1 3 | 197 115 | (-) 19421 | -0.008652 |
| 2 2 1 1 | 1 1 3 2 | 63 32 | (-) 27863 | -0.012406 |
| 2 2 1 1 | 3 1 3 2 | 65 32 | (-) 27990 | -0.007085 |
| 2 2 1 1 | 1 2 3 2 | 63 33 | (-) 27864 | -0.008715 |
| 2 2 1 1 | 3 2 3 2 | 65 33 | (-) 27991 | -0.005264 |
| 2 2 1 1 | 2 1 3 3 | 64 63 | (-) 27957 | 0.006361 |
| 2 2 1 1 | 3 1 3 3 | 65 63 | (-) 28021 | -0.013864 |
| 2 2 1 1 | 6 1 3 3 | 68 63 | (-) 28219 | 0.006982 |
| 2 2 1 1 | 3 2 3 3 | 65 64 | (-) 28022 | -0.007545 |
| 1 2 2 1 | 1 1 1 3 | 94 63 | (-) 30312 | -0.014489 |
| 1 2 2 1 | 2 1 1 3 | 95 63 | (-) 30406 | -0.010744 |
| 1 2 2 1 | 3 1 1 3 | 96 63 | (-) 30501 | -0.008170 |
| 1 2 2 1 | 5 1 1 3 | 98 63 | (-) 30694 | 0.004811 |
| 1 2 2 1 | 1 2 1 3 | 94 64 | (-) 30313 | -0.006670 |
| 1 2 2 1 | 2 2 1 3 | 95 64 | (-) 30407 | -0.005568 |
| 3 3 1 1 | 1 1 3 2 | 63 32 | (-) 41393 | -0.012406 |
| 3 3 1 1 | 3 1 3 2 | 65 32 | (-) 41520 | -0.007085 |
| 3 3 1 1 | 1 2 3 2 | 63 33 | (-) 41394 | -0.008715 |
| 3 3 1 1 | 3 2 3 2 | 65 33 | (-) 41521 | -0.005264 |
| 3 3 1 1 | 2 1 3 3 | 64 63 | (-) 41487 | 0.006361 |
| 3 3 1 1 | 3 1 3 3 | 65 63 | (-) 41551 | -0.013864 |
| 3 3 1 1 | 6 1 3 3 | 68 63 | (-) 41749 | 0.006982 |
| 3 3 1 1 | 3 2 3 3 | 65 64 | (-) 41552 | -0.007545 |
| 1 3 3 1 | 1 1 1 3 | 110 63 | (-) 45466 | -0.014489 |
| 1 3 3 1 | 2 1 1 3 | 111 63 | (-) 45576 | -0.010744 |
| 1 3 3 1 | 3 1 1 3 | 112 63 | (-) 45687 | -0.008170 |
| 1 3 3 1 | 5 1 1 3 | 114 63 | (-) 45912 | 0.004811 |
| 1 3 3 1 | 1 2 1 3 | 110 64 | (-) 45467 | -0.006670 |
| 1 3 3 1 | 2 2 1 3 | 111 64 | (-) 45577 | -0.005568 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.198611
Printed all double excitations greater than 0.004707
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8472 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0166 %
Double Excitation Contribution (+/-): 1.8662 % / 2.1172 %
||T1||/||T2|| : 4.9096
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 166 | | 0.628917 |
| 2 2 | 2 1 | 167 | | 0.244653 |
| 3 3 | 1 1 | 197 | | 0.628917 |
| 3 3 | 2 1 | 198 | | 0.244653 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.069927 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9569
Printed all single excitations greater than 0.195976
Printed all double excitations greater than 0.039917
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.1155 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7187 %
Double Excitation Contribution (+/-): 1.1256 % / 3.1557 %
||T1||/||T2|| : 4.7284
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 166 | | 0.636733 |
| 2 2 | 2 1 | 167 | | 0.245458 |
| 3 3 | 1 1 | 197 | | -0.636733 |
| 3 3 | 2 1 | 198 | | -0.245458 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | (-) 19472 | -0.079374 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.195672
Printed all double excitations greater than 0.041383
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= 0.325127
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.294887 8.024274
2 0.325163 8.848147
Converged root to diff. -0.000036 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -124.191160185008670
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0243 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6155 %
Double Excitation Contribution (+/-): 0.2913 % / 1.0932 %
||T1||/||T2|| : 8.4397
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.680750 |
| 1 1 | 2 3 | 112 | | 0.523226 |
| 1 1 | 3 3 | 113 | | 0.449321 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 58 56 | (-) 1709 | -0.009785 |
| 1 1 1 1 | 8 1 2 2 | 63 56 | (-) 2009 | -0.008015 |
| 1 1 1 1 | 3 1 3 2 | 113 56 | (+) 6384 | 0.006859 |
| 1 1 1 1 | 3 1 3 2 | 113 56 | (-) 6384 | 0.006914 |
| 1 1 1 1 | 5 1 3 2 | 115 56 | (+) 6611 | -0.010627 |
| 1 1 1 1 | 5 1 3 2 | 115 56 | (-) 6611 | -0.004822 |
| 1 1 1 1 | 7 1 3 2 | 117 56 | (+) 6842 | 0.005076 |
| 1 1 1 1 | 8 1 3 2 | 118 56 | (+) 6959 | 0.004756 |
| 1 1 1 1 | 3 2 2 2 | 58 57 | (-) 1710 | -0.004995 |
| 1 1 1 1 | 8 2 2 2 | 63 57 | (-) 2010 | -0.005575 |
| 1 1 1 1 | 1 2 3 2 | 111 57 | (-) 6162 | 0.007749 |
| 1 1 1 1 | 2 2 3 2 | 112 57 | (-) 6273 | 0.005918 |
| 1 1 1 1 | 3 2 3 2 | 113 57 | (+) 6385 | 0.006697 |
| 1 1 1 1 | 3 2 3 2 | 113 57 | (-) 6385 | 0.006446 |
| 1 1 1 1 | 5 2 3 2 | 115 57 | (+) 6612 | -0.006507 |
| 1 1 1 1 | 8 2 3 2 | 118 57 | (+) 6960 | 0.005132 |
| 1 1 1 1 | 1 3 3 2 | 111 58 | (-) 6163 | 0.005689 |
| 1 1 1 1 | 3 3 3 2 | 113 58 | (-) 6386 | 0.006718 |
| 1 1 1 1 | 5 3 3 2 | 115 58 | (-) 6613 | -0.005278 |
| 1 1 1 1 | 1 5 3 2 | 111 60 | (-) 6165 | -0.009069 |
| 1 1 1 1 | 2 5 3 2 | 112 60 | (-) 6276 | -0.005334 |
| 1 1 1 1 | 8 5 3 2 | 118 60 | (+) 6963 | -0.004892 |
| 1 1 1 1 | 1 7 3 2 | 111 62 | (-) 6167 | 0.004944 |
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | -0.023367 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.020919 |
| 1 1 1 1 | 6 1 3 3 | 116 111 | (-) 6781 | 0.011600 |
| 1 1 1 1 | 7 1 3 3 | 117 111 | (-) 6897 | 0.017206 |
| 1 1 1 1 | 8 1 3 3 | 118 111 | (-) 7014 | 0.010478 |
| 1 1 1 1 | 11 1 3 3 | 121 111 | (-) 7371 | 0.008426 |
| 1 1 1 1 | 14 1 3 3 | 124 111 | (-) 7737 | 0.005692 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | 0.019270 |
| 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | 0.008506 |
| 1 1 1 1 | 7 2 3 3 | 117 112 | (-) 6898 | 0.010605 |
| 1 1 1 1 | 11 2 3 3 | 121 112 | (-) 7372 | 0.006035 |
| 1 1 1 1 | 5 3 3 3 | 115 113 | (-) 6668 | 0.007988 |
| 1 1 1 1 | 13 3 3 3 | 123 113 | (-) 7616 | 0.006458 |
| 1 1 1 1 | 13 5 3 3 | 123 115 | (-) 7618 | -0.005025 |
| 2 1 2 1 | 1 1 1 2 | 166 56 | (+) 13751 | 0.009122 |
| 2 1 2 1 | 1 1 1 2 | 166 56 | (-) 13751 | 0.012077 |
| 2 1 2 1 | 2 1 1 2 | 167 56 | (-) 13917 | 0.006099 |
| 2 1 2 1 | 3 1 1 2 | 168 56 | (-) 14084 | 0.004952 |
| 2 1 2 1 | 1 2 1 2 | 166 57 | (+) 13752 | 0.006856 |
| 2 1 2 1 | 1 2 1 2 | 166 57 | (-) 13752 | 0.010106 |
| 2 1 2 1 | 2 2 1 2 | 167 57 | (-) 13918 | 0.005028 |
| 2 1 2 1 | 1 3 1 2 | 166 58 | (+) 13753 | 0.004715 |
| 2 1 2 1 | 1 3 1 2 | 166 58 | (-) 13753 | 0.008046 |
| 2 1 2 1 | 1 1 1 3 | 166 111 | (+) 13806 | 0.011315 |
| 2 1 2 1 | 1 1 1 3 | 166 111 | (-) 13806 | 0.014753 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | (+) 13972 | 0.009665 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | 0.014411 |
| 2 1 2 1 | 4 1 1 3 | 169 111 | (+) 14307 | -0.005606 |
| 2 1 2 1 | 4 1 1 3 | 169 111 | (-) 14307 | -0.007862 |
| 2 1 2 1 | 5 1 1 3 | 170 111 | (-) 14476 | -0.004759 |
| 2 1 2 1 | 1 2 1 3 | 166 112 | (+) 13807 | 0.009667 |
| 2 1 2 1 | 1 2 1 3 | 166 112 | (-) 13807 | 0.012185 |
| 2 1 2 1 | 2 2 1 3 | 167 112 | (+) 13973 | 0.006541 |
| 2 1 2 1 | 2 2 1 3 | 167 112 | (-) 13973 | 0.010518 |
| 2 1 2 1 | 4 2 1 3 | 169 112 | (-) 14308 | -0.005286 |
| 2 1 2 1 | 1 3 1 3 | 166 113 | (+) 13808 | 0.005348 |
| 2 1 2 1 | 1 5 1 3 | 166 115 | (+) 13810 | -0.009347 |
| 2 1 2 1 | 1 5 1 3 | 166 115 | (-) 13810 | -0.008652 |
| 3 1 3 1 | 1 1 1 2 | 197 56 | (+) 19362 | 0.009122 |
| 3 1 3 1 | 1 1 1 2 | 197 56 | (-) 19362 | 0.012077 |
| 3 1 3 1 | 2 1 1 2 | 198 56 | (-) 19559 | 0.006099 |
| 3 1 3 1 | 3 1 1 2 | 199 56 | (-) 19757 | 0.004952 |
| 3 1 3 1 | 1 2 1 2 | 197 57 | (+) 19363 | 0.006856 |
| 3 1 3 1 | 1 2 1 2 | 197 57 | (-) 19363 | 0.010106 |
| 3 1 3 1 | 2 2 1 2 | 198 57 | (-) 19560 | 0.005028 |
| 3 1 3 1 | 1 3 1 2 | 197 58 | (+) 19364 | 0.004715 |
| 3 1 3 1 | 1 3 1 2 | 197 58 | (-) 19364 | 0.008046 |
| 3 1 3 1 | 1 1 1 3 | 197 111 | (+) 19417 | 0.011315 |
| 3 1 3 1 | 1 1 1 3 | 197 111 | (-) 19417 | 0.014753 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | (+) 19614 | 0.009665 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | 0.014411 |
| 3 1 3 1 | 4 1 1 3 | 200 111 | (+) 20011 | -0.005606 |
| 3 1 3 1 | 4 1 1 3 | 200 111 | (-) 20011 | -0.007862 |
| 3 1 3 1 | 5 1 1 3 | 201 111 | (-) 20211 | -0.004759 |
| 3 1 3 1 | 1 2 1 3 | 197 112 | (+) 19418 | 0.009667 |
| 3 1 3 1 | 1 2 1 3 | 197 112 | (-) 19418 | 0.012185 |
| 3 1 3 1 | 2 2 1 3 | 198 112 | (+) 19615 | 0.006541 |
| 3 1 3 1 | 2 2 1 3 | 198 112 | (-) 19615 | 0.010518 |
| 3 1 3 1 | 4 2 1 3 | 200 112 | (-) 20012 | -0.005286 |
| 3 1 3 1 | 1 3 1 3 | 197 113 | (+) 19419 | 0.005348 |
| 3 1 3 1 | 1 5 1 3 | 197 115 | (+) 19421 | -0.009347 |
| 3 1 3 1 | 1 5 1 3 | 197 115 | (-) 19421 | -0.008652 |
| 2 2 1 1 | 1 1 3 2 | 63 32 | (-) 27863 | -0.012406 |
| 2 2 1 1 | 3 1 3 2 | 65 32 | (-) 27990 | -0.007085 |
| 2 2 1 1 | 1 2 3 2 | 63 33 | (-) 27864 | -0.008715 |
| 2 2 1 1 | 3 2 3 2 | 65 33 | (-) 27991 | -0.005264 |
| 2 2 1 1 | 2 1 3 3 | 64 63 | (-) 27957 | 0.006360 |
| 2 2 1 1 | 3 1 3 3 | 65 63 | (-) 28021 | -0.013864 |
| 2 2 1 1 | 6 1 3 3 | 68 63 | (-) 28219 | 0.006981 |
| 2 2 1 1 | 3 2 3 3 | 65 64 | (-) 28022 | -0.007545 |
| 1 2 2 1 | 1 1 1 3 | 94 63 | (-) 30312 | -0.014489 |
| 1 2 2 1 | 2 1 1 3 | 95 63 | (-) 30406 | -0.010743 |
| 1 2 2 1 | 3 1 1 3 | 96 63 | (-) 30501 | -0.008169 |
| 1 2 2 1 | 5 1 1 3 | 98 63 | (-) 30694 | 0.004811 |
| 1 2 2 1 | 1 2 1 3 | 94 64 | (-) 30313 | -0.006670 |
| 1 2 2 1 | 2 2 1 3 | 95 64 | (-) 30407 | -0.005568 |
| 3 3 1 1 | 1 1 3 2 | 63 32 | (-) 41393 | -0.012406 |
| 3 3 1 1 | 3 1 3 2 | 65 32 | (-) 41520 | -0.007085 |
| 3 3 1 1 | 1 2 3 2 | 63 33 | (-) 41394 | -0.008715 |
| 3 3 1 1 | 3 2 3 2 | 65 33 | (-) 41521 | -0.005264 |
| 3 3 1 1 | 2 1 3 3 | 64 63 | (-) 41487 | 0.006360 |
| 3 3 1 1 | 3 1 3 3 | 65 63 | (-) 41551 | -0.013864 |
| 3 3 1 1 | 6 1 3 3 | 68 63 | (-) 41749 | 0.006981 |
| 3 3 1 1 | 3 2 3 3 | 65 64 | (-) 41552 | -0.007545 |
| 1 3 3 1 | 1 1 1 3 | 110 63 | (-) 45466 | -0.014489 |
| 1 3 3 1 | 2 1 1 3 | 111 63 | (-) 45576 | -0.010743 |
| 1 3 3 1 | 3 1 1 3 | 112 63 | (-) 45687 | -0.008169 |
| 1 3 3 1 | 5 1 1 3 | 114 63 | (-) 45912 | 0.004811 |
| 1 3 3 1 | 1 2 1 3 | 110 64 | (-) 45467 | -0.006670 |
| 1 3 3 1 | 2 2 1 3 | 111 64 | (-) 45577 | -0.005568 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.198611
Printed all double excitations greater than 0.004707
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8481 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0280 %
Double Excitation Contribution (+/-): 1.8587 % / 2.1133 %
||T1||/||T2|| : 4.9169
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 166 | | 0.628968 |
| 2 2 | 2 1 | 167 | | 0.244644 |
| 3 3 | 1 1 | 197 | | 0.628968 |
| 3 3 | 2 1 | 198 | | 0.244644 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.069688 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9570
Printed all single excitations greater than 0.195988
Printed all double excitations greater than 0.039860
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.294887
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.295065 8.029120
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.295065
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.295064 8.029104
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 -124.221259456078116
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0291 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6244 %
Double Excitation Contribution (+/-): 0.2890 % / 1.0866 %
||T1||/||T2|| : 8.4674
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.680703 |
| 1 1 | 2 3 | 112 | | 0.523139 |
| 1 1 | 3 3 | 113 | | 0.449570 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 58 56 | (-) 1709 | -0.009772 |
| 1 1 1 1 | 8 1 2 2 | 63 56 | (-) 2009 | -0.008014 |
| 1 1 1 1 | 3 1 3 2 | 113 56 | (+) 6384 | 0.006856 |
| 1 1 1 1 | 3 1 3 2 | 113 56 | (-) 6384 | 0.006912 |
| 1 1 1 1 | 5 1 3 2 | 115 56 | (+) 6611 | -0.010613 |
| 1 1 1 1 | 5 1 3 2 | 115 56 | (-) 6611 | -0.004821 |
| 1 1 1 1 | 7 1 3 2 | 117 56 | (+) 6842 | 0.005066 |
| 1 1 1 1 | 8 1 3 2 | 118 56 | (+) 6959 | 0.004763 |
| 1 1 1 1 | 3 2 2 2 | 58 57 | (-) 1710 | -0.004987 |
| 1 1 1 1 | 8 2 2 2 | 63 57 | (-) 2010 | -0.005573 |
| 1 1 1 1 | 1 2 3 2 | 111 57 | (-) 6162 | 0.007743 |
| 1 1 1 1 | 2 2 3 2 | 112 57 | (-) 6273 | 0.005903 |
| 1 1 1 1 | 3 2 3 2 | 113 57 | (+) 6385 | 0.006691 |
| 1 1 1 1 | 3 2 3 2 | 113 57 | (-) 6385 | 0.006446 |
| 1 1 1 1 | 5 2 3 2 | 115 57 | (+) 6612 | -0.006497 |
| 1 1 1 1 | 8 2 3 2 | 118 57 | (+) 6960 | 0.005135 |
| 1 1 1 1 | 1 3 3 2 | 111 58 | (-) 6163 | 0.005673 |
| 1 1 1 1 | 3 3 3 2 | 113 58 | (-) 6386 | 0.006712 |
| 1 1 1 1 | 5 3 3 2 | 115 58 | (-) 6613 | -0.005273 |
| 1 1 1 1 | 1 5 3 2 | 111 60 | (-) 6165 | -0.009052 |
| 1 1 1 1 | 2 5 3 2 | 112 60 | (-) 6276 | -0.005324 |
| 1 1 1 1 | 8 5 3 2 | 118 60 | (+) 6963 | -0.004891 |
| 1 1 1 1 | 1 7 3 2 | 111 62 | (-) 6167 | 0.004928 |
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | -0.023342 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.020894 |
| 1 1 1 1 | 6 1 3 3 | 116 111 | (-) 6781 | 0.011600 |
| 1 1 1 1 | 7 1 3 3 | 117 111 | (-) 6897 | 0.017196 |
| 1 1 1 1 | 8 1 3 3 | 118 111 | (-) 7014 | 0.010473 |
| 1 1 1 1 | 11 1 3 3 | 121 111 | (-) 7371 | 0.008427 |
| 1 1 1 1 | 14 1 3 3 | 124 111 | (-) 7737 | 0.005692 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | 0.019263 |
| 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | 0.008502 |
| 1 1 1 1 | 7 2 3 3 | 117 112 | (-) 6898 | 0.010600 |
| 1 1 1 1 | 11 2 3 3 | 121 112 | (-) 7372 | 0.006034 |
| 1 1 1 1 | 5 3 3 3 | 115 113 | (-) 6668 | 0.007975 |
| 1 1 1 1 | 13 3 3 3 | 123 113 | (-) 7616 | 0.006456 |
| 1 1 1 1 | 13 5 3 3 | 123 115 | (-) 7618 | -0.005024 |
| 2 1 2 1 | 1 1 1 2 | 166 56 | (+) 13751 | 0.009063 |
| 2 1 2 1 | 1 1 1 2 | 166 56 | (-) 13751 | 0.012004 |
| 2 1 2 1 | 2 1 1 2 | 167 56 | (-) 13917 | 0.006062 |
| 2 1 2 1 | 3 1 1 2 | 168 56 | (-) 14084 | 0.004943 |
| 2 1 2 1 | 1 2 1 2 | 166 57 | (+) 13752 | 0.006813 |
| 2 1 2 1 | 1 2 1 2 | 166 57 | (-) 13752 | 0.010049 |
| 2 1 2 1 | 2 2 1 2 | 167 57 | (-) 13918 | 0.004999 |
| 2 1 2 1 | 1 3 1 2 | 166 58 | (-) 13753 | 0.008013 |
| 2 1 2 1 | 1 1 1 3 | 166 111 | (+) 13806 | 0.011213 |
| 2 1 2 1 | 1 1 1 3 | 166 111 | (-) 13806 | 0.014608 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | (+) 13972 | 0.009589 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | 0.014302 |
| 2 1 2 1 | 4 1 1 3 | 169 111 | (+) 14307 | -0.005573 |
| 2 1 2 1 | 4 1 1 3 | 169 111 | (-) 14307 | -0.007817 |
| 2 1 2 1 | 5 1 1 3 | 170 111 | (-) 14476 | -0.004751 |
| 2 1 2 1 | 1 2 1 3 | 166 112 | (+) 13807 | 0.009591 |
| 2 1 2 1 | 1 2 1 3 | 166 112 | (-) 13807 | 0.012079 |
| 2 1 2 1 | 2 2 1 3 | 167 112 | (+) 13973 | 0.006488 |
| 2 1 2 1 | 2 2 1 3 | 167 112 | (-) 13973 | 0.010439 |
| 2 1 2 1 | 4 2 1 3 | 169 112 | (-) 14308 | -0.005254 |
| 2 1 2 1 | 1 3 1 3 | 166 113 | (+) 13808 | 0.005310 |
| 2 1 2 1 | 1 5 1 3 | 166 115 | (+) 13810 | -0.009311 |
| 2 1 2 1 | 1 5 1 3 | 166 115 | (-) 13810 | -0.008614 |
| 3 1 3 1 | 1 1 1 2 | 197 56 | (+) 19362 | 0.009063 |
| 3 1 3 1 | 1 1 1 2 | 197 56 | (-) 19362 | 0.012004 |
| 3 1 3 1 | 2 1 1 2 | 198 56 | (-) 19559 | 0.006062 |
| 3 1 3 1 | 3 1 1 2 | 199 56 | (-) 19757 | 0.004943 |
| 3 1 3 1 | 1 2 1 2 | 197 57 | (+) 19363 | 0.006813 |
| 3 1 3 1 | 1 2 1 2 | 197 57 | (-) 19363 | 0.010049 |
| 3 1 3 1 | 2 2 1 2 | 198 57 | (-) 19560 | 0.004999 |
| 3 1 3 1 | 1 3 1 2 | 197 58 | (-) 19364 | 0.008013 |
| 3 1 3 1 | 1 1 1 3 | 197 111 | (+) 19417 | 0.011213 |
| 3 1 3 1 | 1 1 1 3 | 197 111 | (-) 19417 | 0.014608 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | (+) 19614 | 0.009589 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | 0.014302 |
| 3 1 3 1 | 4 1 1 3 | 200 111 | (+) 20011 | -0.005573 |
| 3 1 3 1 | 4 1 1 3 | 200 111 | (-) 20011 | -0.007817 |
| 3 1 3 1 | 5 1 1 3 | 201 111 | (-) 20211 | -0.004751 |
| 3 1 3 1 | 1 2 1 3 | 197 112 | (+) 19418 | 0.009591 |
| 3 1 3 1 | 1 2 1 3 | 197 112 | (-) 19418 | 0.012079 |
| 3 1 3 1 | 2 2 1 3 | 198 112 | (+) 19615 | 0.006488 |
| 3 1 3 1 | 2 2 1 3 | 198 112 | (-) 19615 | 0.010439 |
| 3 1 3 1 | 4 2 1 3 | 200 112 | (-) 20012 | -0.005254 |
| 3 1 3 1 | 1 3 1 3 | 197 113 | (+) 19419 | 0.005310 |
| 3 1 3 1 | 1 5 1 3 | 197 115 | (+) 19421 | -0.009311 |
| 3 1 3 1 | 1 5 1 3 | 197 115 | (-) 19421 | -0.008614 |
| 2 2 1 1 | 1 1 3 2 | 63 32 | (-) 27863 | -0.012325 |
| 2 2 1 1 | 3 1 3 2 | 65 32 | (-) 27990 | -0.007078 |
| 2 2 1 1 | 1 2 3 2 | 63 33 | (-) 27864 | -0.008676 |
| 2 2 1 1 | 3 2 3 2 | 65 33 | (-) 27991 | -0.005260 |
| 2 2 1 1 | 2 1 3 3 | 64 63 | (-) 27957 | 0.006367 |
| 2 2 1 1 | 3 1 3 3 | 65 63 | (-) 28021 | -0.013856 |
| 2 2 1 1 | 6 1 3 3 | 68 63 | (-) 28219 | 0.006982 |
| 2 2 1 1 | 3 2 3 3 | 65 64 | (-) 28022 | -0.007543 |
| 1 2 2 1 | 1 1 1 3 | 94 63 | (-) 30312 | -0.014379 |
| 1 2 2 1 | 2 1 1 3 | 95 63 | (-) 30406 | -0.010667 |
| 1 2 2 1 | 3 1 1 3 | 96 63 | (-) 30501 | -0.008123 |
| 1 2 2 1 | 5 1 1 3 | 98 63 | (-) 30694 | 0.004789 |
| 1 2 2 1 | 1 2 1 3 | 94 64 | (-) 30313 | -0.006616 |
| 1 2 2 1 | 2 2 1 3 | 95 64 | (-) 30407 | -0.005529 |
| 3 3 1 1 | 1 1 3 2 | 63 32 | (-) 41393 | -0.012325 |
| 3 3 1 1 | 3 1 3 2 | 65 32 | (-) 41520 | -0.007078 |
| 3 3 1 1 | 1 2 3 2 | 63 33 | (-) 41394 | -0.008676 |
| 3 3 1 1 | 3 2 3 2 | 65 33 | (-) 41521 | -0.005260 |
| 3 3 1 1 | 2 1 3 3 | 64 63 | (-) 41487 | 0.006367 |
| 3 3 1 1 | 3 1 3 3 | 65 63 | (-) 41551 | -0.013856 |
| 3 3 1 1 | 6 1 3 3 | 68 63 | (-) 41749 | 0.006982 |
| 3 3 1 1 | 3 2 3 3 | 65 64 | (-) 41552 | -0.007543 |
| 1 3 3 1 | 1 1 1 3 | 110 63 | (-) 45466 | -0.014379 |
| 1 3 3 1 | 2 1 1 3 | 111 63 | (-) 45576 | -0.010667 |
| 1 3 3 1 | 3 1 1 3 | 112 63 | (-) 45687 | -0.008123 |
| 1 3 3 1 | 5 1 1 3 | 114 63 | (-) 45912 | 0.004789 |
| 1 3 3 1 | 1 2 1 3 | 110 64 | (-) 45467 | -0.006616 |
| 1 3 3 1 | 2 2 1 3 | 111 64 | (-) 45577 | -0.005529 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.198620
Printed all double excitations greater than 0.004691
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 55432
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.459794
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2226005941 6.0572702903
2 0.4030629054 10.9678995796
3 0.4430795446 12.0568077227
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.293723028564969
@@ 2 2 -124.113260717225330
@@ 2 3 -124.073244078060668
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0573 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3380 %
Double Excitation Contribution : 6.6620 %
||T1||/||T2|| : 3.7431
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.900115 |
| 2 1 | 2 3 | 64 | | 0.298742 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.064225 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.103531 |
| 2 1 1 1 | 22 32 3 2 | 84 87 | 14188 | -0.055292 |
| 4 3 1 1 | 15 18 2 2 | 31 49 | 42539 | 0.055292 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9594
Printed all single excitations greater than 0.193223
Printed all double excitations greater than 0.051622
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9679 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.7049 %
Double Excitation Contribution : 11.2951 %
||T1||/||T2|| : 2.8024
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | -0.189370 |
| 2 1 | 1 3 | 63 | | -0.317824 |
| 2 1 | 2 3 | 64 | | 0.840081 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.163358 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.119886 |
| 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.084874 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.099640 |
| 1 1 2 1 | 53 33 1 2 | 146 88 | 14414 | 0.070588 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9517
Printed all single excitations greater than 0.188367
Printed all double excitations greater than 0.067216
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.0568 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.5945 %
Double Excitation Contribution : 23.4055 %
||T1||/||T2|| : 1.8090
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 | 94 | | 0.200659 |
| 1 2 | 2 1 | 95 | | 0.183167 |
| 2 1 | 1 2 | 32 | | 0.728638 |
| 2 1 | 2 2 | 33 | | 0.262579 |
| 2 1 | 2 3 | 64 | | 0.236458 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.105827 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.130866 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | 0.229278 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | 50247 | 0.109863 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9069
Printed all single excitations greater than 0.175037
Printed all double excitations greater than 0.096758
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= 0.443080
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.222652 6.058673
2 0.403168 10.970754
3 0.443284 12.062379
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= 0.443284
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.222652 6.058658
2 0.403167 10.970724
3 0.443282 12.062318
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 -124.073041565003308
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0587 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3471 %
Double Excitation Contribution : 6.6529 %
||T1||/||T2|| : 3.7458
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.900121 |
| 2 1 | 2 3 | 64 | | 0.298842 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.064180 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.103497 |
| 2 1 1 1 | 22 32 3 2 | 84 87 | 14188 | -0.055276 |
| 4 3 1 1 | 15 18 2 2 | 31 49 | 42539 | 0.055276 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9594
Printed all single excitations greater than 0.193233
Printed all double excitations greater than 0.051586
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9707 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.7557 %
Double Excitation Contribution : 11.2443 %
||T1||/||T2|| : 2.8095
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | -0.188464 |
| 2 1 | 1 3 | 63 | | -0.318160 |
| 2 1 | 2 3 | 64 | | 0.840466 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.163206 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.119914 |
| 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.084879 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.098750 |
| 1 1 2 1 | 53 33 1 2 | 146 88 | 14414 | 0.070637 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9519
Printed all single excitations greater than 0.188420
Printed all double excitations greater than 0.067065
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.0623 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.7688 %
Double Excitation Contribution : 23.2312 %
||T1||/||T2|| : 1.8178
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 | 94 | | 0.202024 |
| 1 2 | 2 1 | 95 | | 0.183934 |
| 2 1 | 1 2 | 32 | | 0.729608 |
| 2 1 | 2 2 | 33 | | 0.262876 |
| 2 1 | 2 3 | 64 | | 0.234942 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.105652 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.129686 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | 0.227614 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | 50247 | 0.108891 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9071
Printed all single excitations greater than 0.175236
Printed all double excitations greater than 0.096398
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= 0.403167
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.222772 6.061923
2 0.403407 10.977274
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= 0.403407
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.222771 6.061907
2 0.403406 10.977242
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 -124.112917405802122
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0619 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3685 %
Double Excitation Contribution : 6.6315 %
||T1||/||T2|| : 3.7523
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.900133 |
| 2 1 | 2 3 | 64 | | 0.299089 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.064093 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.103413 |
| 2 1 1 1 | 22 32 3 2 | 84 87 | 14188 | -0.055230 |
| 4 3 1 1 | 15 18 2 2 | 31 49 | 42539 | 0.055230 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9595
Printed all single excitations greater than 0.193255
Printed all double excitations greater than 0.051503
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9772 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.8746 %
Double Excitation Contribution : 11.1254 %
||T1||/||T2|| : 2.8264
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | -0.318910 |
| 2 1 | 2 3 | 64 | | 0.841385 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.162915 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.119786 |
| 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.084873 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.096707 |
| 1 1 2 1 | 53 33 1 2 | 146 88 | 14414 | 0.070730 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9339
Printed all single excitations greater than 0.188547
Printed all double excitations greater than 0.066710
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.222771
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.223263 6.075290
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.223263
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.223262 6.075262
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 -124.293061831086249
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0753 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4555 %
Double Excitation Contribution : 6.5445 %
||T1||/||T2|| : 3.7789
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.900207 |
| 2 1 | 2 3 | 64 | | 0.300066 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.063750 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.103072 |
| 2 1 1 1 | 22 32 3 2 | 84 87 | 14188 | -0.055045 |
| 4 3 1 1 | 15 18 2 2 | 31 49 | 42539 | 0.055045 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9598
Printed all single excitations greater than 0.193345
Printed all double excitations greater than 0.051164
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 110700
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.430110
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1231573053 3.3512807540
2 0.3980899918 10.8325797180
3 0.4143559766 11.2751996797
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.393166317276865
@@ 2 2 -124.118233630785426
@@ 2 3 -124.101967645995884
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3513 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2938 %
Double Excitation Contribution (+/-): 0.1095 % / 0.5967 %
||T1||/||T2|| : 11.8575
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.891474 |
| 2 1 | 2 3 | 64 | | 0.423315 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.025128 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.024421 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.199293
Printed all double excitations greater than 0.016807
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8326 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1658 %
Double Excitation Contribution (+/-): 0.3392 % / 1.4950 %
||T1||/||T2|| : 7.3157
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.241032 |
| 2 1 | 1 3 | 63 | | -0.420154 |
| 2 1 | 2 3 | 64 | | 0.837411 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 32 1 2 | 137 87 | (-) 14241 | 0.031991 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | -0.054004 |
| 1 1 2 1 | 53 33 1 2 | 146 88 | (-) 14414 | -0.040290 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.198157
Printed all double excitations greater than 0.027087
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.2752 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9805 %
Double Excitation Contribution (+/-): 2.1788 % / 6.8407 %
||T1||/||T2|| : 3.1760
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.827013 |
| 2 1 | 2 2 | 33 | | 0.354368 |
| 2 1 | 2 3 | 64 | | -0.247481 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 33 1 2 | 3 88 | (+) 14271 | 0.098663 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | -0.122452 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.110605 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9528
Printed all single excitations greater than 0.190767
Printed all double excitations greater than 0.060065
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= 0.414356
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.123180 3.351901
2 0.398152 10.834255
3 0.414600 11.281829
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= 0.414600
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.123180 3.351897
2 0.398151 10.834244
3 0.414600 11.281840
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 -124.101723628013829
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3519 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2949 %
Double Excitation Contribution (+/-): 0.1093 % / 0.5958 %
||T1||/||T2|| : 11.8667
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.891452 |
| 2 1 | 2 3 | 64 | | 0.423368 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.025118 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.024415 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.199294
Printed all double excitations greater than 0.016794
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8342 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1684 %
Double Excitation Contribution (+/-): 0.3385 % / 1.4931 %
||T1||/||T2|| : 7.3209
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.241517 |
| 2 1 | 1 3 | 63 | | -0.420199 |
| 2 1 | 2 3 | 64 | | 0.837252 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 32 1 2 | 137 87 | (-) 14241 | 0.031939 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | -0.053995 |
| 1 1 2 1 | 53 33 1 2 | 146 88 | (-) 14414 | -0.040293 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.198160
Printed all double excitations greater than 0.027068
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.2818 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1861 %
Double Excitation Contribution (+/-): 2.1153 % / 6.6986 %
||T1||/||T2|| : 3.2165
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.827616 |
| 2 1 | 2 2 | 33 | | 0.354676 |
| 2 1 | 2 3 | 64 | | -0.248394 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 33 1 2 | 3 88 | (+) 14271 | 0.096498 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | -0.120352 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.108329 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9529
Printed all single excitations greater than 0.190983
Printed all double excitations greater than 0.059376
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= 0.398151
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.123202 3.352486
2 0.398229 10.836361
Converged root to diff. -0.000078 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -124.118094679971108
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3525 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2959 %
Double Excitation Contribution (+/-): 0.1091 % / 0.5950 %
||T1||/||T2|| : 11.8757
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.891428 |
| 2 1 | 2 3 | 64 | | 0.423428 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.025108 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.024408 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.199295
Printed all double excitations greater than 0.016782
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8364 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1748 %
Double Excitation Contribution (+/-): 0.3370 % / 1.4882 %
||T1||/||T2|| : 7.3340
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.241660 |
| 2 1 | 1 3 | 63 | | -0.420290 |
| 2 1 | 2 3 | 64 | | 0.837193 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 32 1 2 | 137 87 | (-) 14241 | 0.031796 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | -0.053937 |
| 1 1 2 1 | 53 33 1 2 | 146 88 | (-) 14414 | -0.040262 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.198166
Printed all double excitations greater than 0.027020
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.123202
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.123546 3.361867
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.123546
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.123546 3.361863
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 -124.392777425585734
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3619 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3153 %
Double Excitation Contribution (+/-): 0.1054 % / 0.5793 %
||T1||/||T2|| : 12.0436
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.891093 |
| 2 1 | 2 3 | 64 | | 0.424258 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.024877 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.024234 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.199314
Printed all double excitations greater than 0.016549
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 55432
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.459794
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2226005941 6.0572702903
2 0.4030629054 10.9678995796
3 0.4430795446 12.0568077227
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.293723028564969
@@ 3 2 -124.113260717225458
@@ 3 3 -124.073244078060668
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0573 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3380 %
Double Excitation Contribution : 6.6620 %
||T1||/||T2|| : 3.7431
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.900115 |
| 3 1 | 2 3 | 64 | | 0.298742 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.064225 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.103531 |
| 3 1 1 1 | 22 32 3 2 | 84 87 | 14188 | 0.055292 |
| 4 2 1 1 | 15 18 2 2 | 31 49 | 42539 | 0.055292 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9594
Printed all single excitations greater than 0.193223
Printed all double excitations greater than 0.051622
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9679 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.7049 %
Double Excitation Contribution : 11.2951 %
||T1||/||T2|| : 2.8024
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | -0.189370 |
| 3 1 | 1 3 | 63 | | -0.317824 |
| 3 1 | 2 3 | 64 | | 0.840081 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.163358 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.119886 |
| 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.084874 |
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.099640 |
| 1 1 3 1 | 37 33 1 2 | 146 88 | 14414 | 0.070588 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9517
Printed all single excitations greater than 0.188367
Printed all double excitations greater than 0.067216
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.0568 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.5945 %
Double Excitation Contribution : 23.4055 %
||T1||/||T2|| : 1.8090
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 | 110 | | 0.200659 |
| 1 3 | 2 1 | 111 | | 0.183167 |
| 3 1 | 1 2 | 32 | | 0.728638 |
| 3 1 | 2 2 | 33 | | 0.262579 |
| 3 1 | 2 3 | 64 | | 0.236458 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.105827 |
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.229278 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | 0.130866 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | 45163 | 0.109863 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9069
Printed all single excitations greater than 0.175037
Printed all double excitations greater than 0.096758
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= 0.443080
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.222652 6.058673
2 0.403168 10.970754
3 0.443284 12.062379
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= 0.443284
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.222652 6.058658
2 0.403167 10.970724
3 0.443282 12.062318
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 -124.073041565003308
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0587 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3471 %
Double Excitation Contribution : 6.6529 %
||T1||/||T2|| : 3.7458
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.900121 |
| 3 1 | 2 3 | 64 | | 0.298842 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.064180 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.103497 |
| 3 1 1 1 | 22 32 3 2 | 84 87 | 14188 | 0.055276 |
| 4 2 1 1 | 15 18 2 2 | 31 49 | 42539 | 0.055276 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9594
Printed all single excitations greater than 0.193233
Printed all double excitations greater than 0.051586
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9707 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.7557 %
Double Excitation Contribution : 11.2443 %
||T1||/||T2|| : 2.8095
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | -0.188464 |
| 3 1 | 1 3 | 63 | | -0.318160 |
| 3 1 | 2 3 | 64 | | 0.840466 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.163206 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.119914 |
| 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.084879 |
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.098750 |
| 1 1 3 1 | 37 33 1 2 | 146 88 | 14414 | 0.070637 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9519
Printed all single excitations greater than 0.188420
Printed all double excitations greater than 0.067065
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.0623 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.7688 %
Double Excitation Contribution : 23.2312 %
||T1||/||T2|| : 1.8178
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 | 110 | | 0.202024 |
| 1 3 | 2 1 | 111 | | 0.183934 |
| 3 1 | 1 2 | 32 | | 0.729608 |
| 3 1 | 2 2 | 33 | | 0.262876 |
| 3 1 | 2 3 | 64 | | 0.234942 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.105652 |
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.227614 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | 0.129686 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | 45163 | 0.108891 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9071
Printed all single excitations greater than 0.175236
Printed all double excitations greater than 0.096398
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= 0.403167
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.222772 6.061923
2 0.403407 10.977274
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= 0.403407
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.222771 6.061907
2 0.403406 10.977242
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 -124.112917405802250
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0619 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3685 %
Double Excitation Contribution : 6.6315 %
||T1||/||T2|| : 3.7523
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.900133 |
| 3 1 | 2 3 | 64 | | 0.299089 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.064093 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.103413 |
| 3 1 1 1 | 22 32 3 2 | 84 87 | 14188 | 0.055230 |
| 4 2 1 1 | 15 18 2 2 | 31 49 | 42539 | 0.055230 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9595
Printed all single excitations greater than 0.193255
Printed all double excitations greater than 0.051503
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9772 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.8746 %
Double Excitation Contribution : 11.1254 %
||T1||/||T2|| : 2.8264
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | -0.318910 |
| 3 1 | 2 3 | 64 | | 0.841385 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.162915 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.119786 |
| 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.084873 |
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.096707 |
| 1 1 3 1 | 37 33 1 2 | 146 88 | 14414 | 0.070730 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9339
Printed all single excitations greater than 0.188547
Printed all double excitations greater than 0.066710
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.222771
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.223263 6.075290
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.223263
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.223262 6.075262
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 -124.293061831086234
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0753 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4555 %
Double Excitation Contribution : 6.5445 %
||T1||/||T2|| : 3.7789
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.900207 |
| 3 1 | 2 3 | 64 | | 0.300066 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.063750 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.103072 |
| 3 1 1 1 | 22 32 3 2 | 84 87 | 14188 | 0.055045 |
| 4 2 1 1 | 15 18 2 2 | 31 49 | 42539 | 0.055045 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9598
Printed all single excitations greater than 0.193345
Printed all double excitations greater than 0.051164
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 110700
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.430110
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1231573053 3.3512807540
2 0.3980899918 10.8325797180
3 0.4143559766 11.2751996797
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.393166317276851
@@ 3 2 -124.118233630785539
@@ 3 3 -124.101967645995884
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3513 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2938 %
Double Excitation Contribution (+/-): 0.1095 % / 0.5967 %
||T1||/||T2|| : 11.8575
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.891474 |
| 3 1 | 2 3 | 64 | | 0.423315 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.025128 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.024421 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.199293
Printed all double excitations greater than 0.016807
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8326 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1658 %
Double Excitation Contribution (+/-): 0.3392 % / 1.4950 %
||T1||/||T2|| : 7.3157
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.241032 |
| 3 1 | 1 3 | 63 | | -0.420154 |
| 3 1 | 2 3 | 64 | | 0.837411 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | 0.031991 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | -0.054004 |
| 1 1 3 1 | 37 33 1 2 | 146 88 | (-) 14414 | -0.040290 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.198157
Printed all double excitations greater than 0.027087
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.2752 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9805 %
Double Excitation Contribution (+/-): 2.1788 % / 6.8407 %
||T1||/||T2|| : 3.1760
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.827013 |
| 3 1 | 2 2 | 33 | | 0.354368 |
| 3 1 | 2 3 | 64 | | -0.247481 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | -0.122452 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (+) 45163 | -0.098663 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.110605 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9528
Printed all single excitations greater than 0.190767
Printed all double excitations greater than 0.060065
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= 0.414356
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.123180 3.351901
2 0.398152 10.834255
3 0.414600 11.281829
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= 0.414600
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.123180 3.351897
2 0.398151 10.834244
3 0.414600 11.281840
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 -124.101723628013829
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3519 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2949 %
Double Excitation Contribution (+/-): 0.1093 % / 0.5958 %
||T1||/||T2|| : 11.8667
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.891452 |
| 3 1 | 2 3 | 64 | | 0.423368 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.025118 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.024415 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.199294
Printed all double excitations greater than 0.016794
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8342 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1684 %
Double Excitation Contribution (+/-): 0.3385 % / 1.4931 %
||T1||/||T2|| : 7.3209
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.241517 |
| 3 1 | 1 3 | 63 | | -0.420199 |
| 3 1 | 2 3 | 64 | | 0.837252 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | 0.031939 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | -0.053995 |
| 1 1 3 1 | 37 33 1 2 | 146 88 | (-) 14414 | -0.040293 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.198160
Printed all double excitations greater than 0.027068
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.2818 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1861 %
Double Excitation Contribution (+/-): 2.1153 % / 6.6986 %
||T1||/||T2|| : 3.2165
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.827616 |
| 3 1 | 2 2 | 33 | | 0.354676 |
| 3 1 | 2 3 | 64 | | -0.248394 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | -0.120352 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (+) 45163 | -0.096498 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.108329 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9529
Printed all single excitations greater than 0.190983
Printed all double excitations greater than 0.059376
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= 0.398151
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.123202 3.352486
2 0.398229 10.836361
Converged root to diff. -0.000078 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -124.118094679971236
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3525 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2959 %
Double Excitation Contribution (+/-): 0.1091 % / 0.5950 %
||T1||/||T2|| : 11.8757
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.891428 |
| 3 1 | 2 3 | 64 | | 0.423428 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.025108 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.024408 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.199295
Printed all double excitations greater than 0.016782
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8364 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1748 %
Double Excitation Contribution (+/-): 0.3370 % / 1.4882 %
||T1||/||T2|| : 7.3340
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.241660 |
| 3 1 | 1 3 | 63 | | -0.420290 |
| 3 1 | 2 3 | 64 | | 0.837193 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | 0.031796 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | -0.053937 |
| 1 1 3 1 | 37 33 1 2 | 146 88 | (-) 14414 | -0.040262 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.198166
Printed all double excitations greater than 0.027020
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.123202
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.123546 3.361867
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.123546
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.123546 3.361863
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 -124.392777425585720
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3619 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3153 %
Double Excitation Contribution (+/-): 0.1054 % / 0.5793 %
||T1||/||T2|| : 12.0436
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.891093 |
| 3 1 | 2 3 | 64 | | 0.424258 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.024877 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.024234 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.199314
Printed all double excitations greater than 0.016549
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 51976
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.419579
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3352992038 9.1239554589
2 0.3420186273 9.3068002742
3 0.3861061836 10.5064837070
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.181024418857888
@@ 4 2 -124.174304995331710
@@ 4 3 -124.130217439050540
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1240 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.5980 %
Double Excitation Contribution : 22.4020 %
||T1||/||T2|| : 1.8612
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.571743 |
| 2 3 | 2 1 | 81 | | 0.223457 |
| 3 2 | 1 1 | 49 | | 0.571743 |
| 3 2 | 2 1 | 50 | | 0.223457 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.267111 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.122734 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.122734 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9247
Printed all single excitations greater than 0.176179
Printed all double excitations greater than 0.094661
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3068 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.3620 %
Double Excitation Contribution : 12.6380 %
||T1||/||T2|| : 2.6292
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.610138 |
| 2 3 | 2 1 | 81 | | 0.236674 |
| 3 2 | 1 1 | 49 | | -0.610138 |
| 3 2 | 2 1 | 50 | | -0.236674 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.085702 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.085702 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.085702 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.085702 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9412
Printed all single excitations greater than 0.186935
Printed all double excitations greater than 0.071100
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.5065 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.9845 %
Double Excitation Contribution : 81.0155 %
||T1||/||T2|| : 0.4841
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.210449 |
| 3 2 | 1 1 | 49 | | 0.210449 |
| 4 1 | 1 3 | 33 | | -0.276895 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.731058 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.325416 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.325416 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9547
Printed all single excitations greater than 0.087142
Printed all double excitations greater than 0.180017
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= 0.386106
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.335573 9.131418
2 0.342250 9.313087
3 0.386597 10.519840
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= 0.386597
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.335570 9.131337
2 0.342247 9.313021
3 0.386590 10.519649
Converged root to diff. 0.000007 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -124.129733638999383
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1313 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.8102 %
Double Excitation Contribution : 22.1898 %
||T1||/||T2|| : 1.8726
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.572599 |
| 2 3 | 2 1 | 81 | | 0.223650 |
| 3 2 | 1 1 | 49 | | 0.572599 |
| 3 2 | 2 1 | 50 | | 0.223650 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.265597 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.122110 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.122110 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9253
Printed all single excitations greater than 0.176420
Printed all double excitations greater than 0.094212
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3130 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.4924 %
Double Excitation Contribution : 12.5076 %
||T1||/||T2|| : 2.6448
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.610642 |
| 2 3 | 2 1 | 81 | | 0.236712 |
| 3 2 | 1 1 | 49 | | -0.610642 |
| 3 2 | 2 1 | 50 | | -0.236712 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.084912 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.084912 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.084912 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.084912 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9416
Printed all single excitations greater than 0.187075
Printed all double excitations greater than 0.070732
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.5196 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.9912 %
Double Excitation Contribution : 81.0088 %
||T1||/||T2|| : 0.4842
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.209914 |
| 3 2 | 1 1 | 49 | | 0.209914 |
| 4 1 | 1 3 | 33 | | -0.277949 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.731151 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.325633 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.325633 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9550
Printed all single excitations greater than 0.087158
Printed all double excitations greater than 0.180010
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= 0.342247
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.335909 9.140550
2 0.342535 9.320854
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= 0.342535
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.335907 9.140506
2 0.342534 9.320818
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 -124.173789859346854
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1405 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.0797 %
Double Excitation Contribution : 21.9203 %
||T1||/||T2|| : 1.8873
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.573706 |
| 2 3 | 2 1 | 81 | | 0.223857 |
| 3 2 | 1 1 | 49 | | 0.573706 |
| 3 2 | 2 1 | 50 | | 0.223857 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.263621 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.121297 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.121297 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9260
Printed all single excitations greater than 0.176725
Printed all double excitations greater than 0.093638
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3208 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.6547 %
Double Excitation Contribution : 12.3453 %
||T1||/||T2|| : 2.6646
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.611284 |
| 2 3 | 2 1 | 81 | | 0.236727 |
| 3 2 | 1 1 | 49 | | -0.611284 |
| 3 2 | 2 1 | 50 | | -0.236727 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.083941 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.083941 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.083941 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.083941 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9421
Printed all single excitations greater than 0.187248
Printed all double excitations greater than 0.070272
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.335907
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.335957 9.141848
Converged root to diff. -0.000049 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -124.180366886870956
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1418 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.1028 %
Double Excitation Contribution : 21.8972 %
||T1||/||T2|| : 1.8886
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.573795 |
| 2 3 | 2 1 | 81 | | 0.223881 |
| 3 2 | 1 1 | 49 | | 0.573795 |
| 3 2 | 2 1 | 50 | | 0.223881 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.263555 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.121274 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.121274 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9261
Printed all single excitations greater than 0.176752
Printed all double excitations greater than 0.093589
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 103842
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.409495
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3320335274 9.0350918842
2 0.3346039761 9.1050373510
3 0.3668140560 9.9815182118
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.184290095240243
@@ 4 2 -124.181719646552096
@@ 4 3 -124.149509566608913
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 : 87.1026 %
Double Excitation Contribution (+/-): 1.4523 % / 11.4451 %
||T1||/||T2|| : 2.5987
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.609256 |
| 2 3 | 2 1 | 81 | | 0.236144 |
| 3 2 | 1 1 | 49 | | -0.609256 |
| 3 2 | 2 1 | 50 | | -0.236144 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.230511 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.110012 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.110012 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.186658
Printed all double excitations greater than 0.071826
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1050 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6185 %
Double Excitation Contribution (+/-): 1.1481 % / 3.2334 %
||T1||/||T2|| : 4.6715
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.636285 |
| 2 3 | 2 1 | 81 | | 0.245628 |
| 3 2 | 1 1 | 49 | | 0.636285 |
| 3 2 | 2 1 | 50 | | 0.245628 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.043234 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.043234 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.195569
Printed all double excitations greater than 0.041864
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.9815 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 56.1475 %
Double Excitation Contribution (+/-): 2.3089 % / 41.5436 %
||T1||/||T2|| : 1.1315
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.489428 |
| 2 3 | 2 1 | 81 | | 0.186576 |
| 3 2 | 1 1 | 49 | | -0.489428 |
| 3 2 | 2 1 | 50 | | -0.186576 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | -0.497035 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.234251 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.234251 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9516
Printed all single excitations greater than 0.149863
Printed all double excitations greater than 0.132443
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= 0.366814
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.332443 9.046239
2 0.334834 9.111294
3 0.367568 10.002042
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= 0.367568
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.332444 9.046262
2 0.334840 9.111455
3 0.367558 10.001761
Converged root to diff. 0.000010 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -124.148765675836273
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0463 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.4228 %
Double Excitation Contribution (+/-): 1.4262 % / 11.1510 %
||T1||/||T2|| : 2.6364
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.610434 |
| 2 3 | 2 1 | 81 | | 0.236416 |
| 3 2 | 1 1 | 49 | | -0.610434 |
| 3 2 | 2 1 | 50 | | -0.236416 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.226821 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.108316 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.108316 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.187000
Printed all double excitations greater than 0.070929
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1115 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6774 %
Double Excitation Contribution (+/-): 1.1345 % / 3.1881 %
||T1||/||T2|| : 4.7047
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.636546 |
| 2 3 | 2 1 | 81 | | 0.245531 |
| 3 2 | 1 1 | 49 | | 0.636546 |
| 3 2 | 2 1 | 50 | | 0.245531 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.042691 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.042691 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.195630
Printed all double excitations greater than 0.041582
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0018 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 55.5893 %
Double Excitation Contribution (+/-): 2.2961 % / 42.1146 %
||T1||/||T2|| : 1.1188
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.487068 |
| 2 3 | 2 1 | 81 | | 0.185399 |
| 3 2 | 1 1 | 49 | | -0.487068 |
| 3 2 | 2 1 | 50 | | -0.185399 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | -0.501220 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.236340 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.236340 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9519
Printed all single excitations greater than 0.149116
Printed all double excitations greater than 0.133283
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= 0.334840
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.332730 9.054044
2 0.334986 9.115425
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= 0.334986
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.332731 9.054068
2 0.334987 9.115455
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 -124.181336797805443
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0541 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.6637 %
Double Excitation Contribution (+/-): 1.4080 % / 10.9283 %
||T1||/||T2|| : 2.6657
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.611329 |
| 2 3 | 2 1 | 81 | | 0.236596 |
| 3 2 | 1 1 | 49 | | -0.611329 |
| 3 2 | 2 1 | 50 | | -0.236596 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.223970 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.107000 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.107000 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.187258
Printed all double excitations greater than 0.070246
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1155 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7188 %
Double Excitation Contribution (+/-): 1.1253 % / 3.1559 %
||T1||/||T2|| : 4.7284
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.636725 |
| 2 3 | 2 1 | 81 | | 0.245479 |
| 3 2 | 1 1 | 49 | | 0.636725 |
| 3 2 | 2 1 | 50 | | 0.245479 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.042298 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.042298 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.195672
Printed all double excitations greater than 0.041382
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.332731
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.332717 9.053697
Converged root to diff. 0.000014 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -124.183606372596074
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0537 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.6637 %
Double Excitation Contribution (+/-): 1.4080 % / 10.9283 %
||T1||/||T2|| : 2.6657
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.611329 |
| 2 3 | 2 1 | 81 | | 0.236596 |
| 3 2 | 1 1 | 49 | | -0.611329 |
| 3 2 | 2 1 | 50 | | -0.236596 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.223970 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.107000 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.107000 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.187258
Printed all double excitations greater than 0.070246
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -124.1308836486
Total MP2 energy: -124.4916393766
Total CC2 energy: -124.4994494737
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3325901 | 9.05024 | 72995.082 | 92.61 |
| ^1A1 | 2 | 0.3336164 | 9.07816 | 73220.343 | 93.55 |
| ^1A1 | 3 | 0.3652811 | 9.93981 | 80169.945 | 94.31 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2942285 | 8.00637 | 64575.695 | 99.30 |
| ^3A1 | 2 | 0.3178753 | 8.64983 | 69765.558 | 97.49 |
| ^3A1 | 3 | 0.3267177 | 8.89044 | 71706.239 | 97.26 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2229127 | 6.06576 | 48923.679 | 96.63 |
| ^1B1 | 2 | 0.4080934 | 11.10479 | 89566.149 | 96.39 |
| ^1B1 | 3 | 0.4493375 | 12.22710 | 98618.192 | 92.67 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1153582 | 3.13906 | 25318.208 | 99.65 |
| ^3B1 | 2 | 0.3965745 | 10.79134 | 87038.047 | 99.00 |
| ^3B1 | 3 | 0.4211655 | 11.46050 | 92435.132 | 97.68 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2229127 | 6.06576 | 48923.679 | 96.63 |
| ^1B2 | 2 | 0.4080934 | 11.10479 | 89566.149 | 96.39 |
| ^1B2 | 3 | 0.4493375 | 12.22710 | 98618.192 | 92.67 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1153582 | 3.13906 | 25318.208 | 99.65 |
| ^3B2 | 2 | 0.3965745 | 10.79134 | 87038.047 | 99.00 |
| ^3B2 | 3 | 0.4211655 | 11.46050 | 92435.132 | 97.68 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3325896 | 9.05022 | 72994.986 | 91.29 |
| ^1A2 | 2 | 0.3335911 | 9.07748 | 73214.779 | 91.89 |
| ^1A2 | 3 | 0.5339000 | 14.52816 | 117177.511 | 95.00 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3267182 | 8.89045 | 71706.346 | 97.26 |
| ^3A2 | 2 | 0.3331511 | 9.06550 | 73118.204 | 97.02 |
| ^3A2 | 3 | 0.5280976 | 14.37027 | 115904.015 | 99.33 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.1668594052
2 ^1A1 -124.1658330397
3 ^1A1 -124.1341683241
1 ^3A1 -124.2052209540
2 ^3A1 -124.1815741996
3 ^3A1 -124.1727318066
1 ^1B1 -124.2765367876
2 ^1B1 -124.0913560694
3 ^1B1 -124.0501119237
1 ^3B1 -124.3840912276
2 ^3B1 -124.1028749466
3 ^3B1 -124.0782840170
1 ^1B2 -124.2765367876
2 ^1B2 -124.0913560694
3 ^1B2 -124.0501119237
1 ^3B2 -124.3840912276
2 ^3B2 -124.1028749466
3 ^3B2 -124.0782840170
1 ^1A2 -124.1668598430
2 ^1A2 -124.1658583923
3 ^1A2 -123.9655494428
1 ^3A2 -124.1727313192
2 ^3A2 -124.1662984202
3 ^3A2 -123.9713519186
Total SCF energy: -124.1308836486
Total RSTAR energy: -124.4994494737
Total CCSD energy: -124.5002249094
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3476750 | 9.46072 | 76305.842 | 94.53 |
| ^1A1 | 2 | 0.3483455 | 9.47896 | 76453.004 | 88.96 |
| ^1A1 | 3 | 0.3711044 | 10.09826 | 81447.990 | 91.58 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3012201 | 8.19662 | 66110.164 | 99.01 |
| ^3A1 | 2 | 0.3323259 | 9.04305 | 72937.102 | 97.77 |
| ^3A1 | 3 | 0.3442006 | 9.36617 | 75543.295 | 97.64 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2249426 | 6.12100 | 49369.199 | 94.40 |
| ^1B1 | 2 | 0.4107892 | 11.17814 | 90157.814 | 92.26 |
| ^1B1 | 3 | 0.4597942 | 12.51164 | 100913.165 | 89.74 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1222582 | 3.32682 | 26832.582 | 99.46 |
| ^3B1 | 2 | 0.4036669 | 10.98433 | 88594.635 | 98.68 |
| ^3B1 | 3 | 0.4301097 | 11.70388 | 94398.158 | 97.37 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2249426 | 6.12100 | 49369.199 | 94.40 |
| ^1B2 | 2 | 0.4107892 | 11.17814 | 90157.814 | 92.26 |
| ^1B2 | 3 | 0.4597942 | 12.51164 | 100913.165 | 89.74 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1222582 | 3.32682 | 26832.582 | 99.46 |
| ^3B2 | 2 | 0.4036669 | 10.98433 | 88594.635 | 98.68 |
| ^3B2 | 3 | 0.4301097 | 11.70388 | 94398.158 | 97.37 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3483471 | 9.47901 | 76453.353 | 86.48 |
| ^1A2 | 2 | 0.3538767 | 9.62948 | 77666.960 | 93.05 |
| ^1A2 | 3 | 0.4195791 | 11.41733 | 92086.957 | 21.10 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3442000 | 9.36616 | 75543.167 | 97.64 |
| ^3A2 | 2 | 0.3466540 | 9.43293 | 76081.755 | 94.91 |
| ^3A2 | 3 | 0.4094946 | 11.14292 | 89873.684 | 29.92 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.1525499070
2 ^1A1 -124.1518793905
3 ^1A1 -124.1291205559
1 ^3A1 -124.1990048344
2 ^3A1 -124.1678990166
3 ^3A1 -124.1560243283
1 ^1B1 -124.2752822851
2 ^1B1 -124.0894356777
3 ^1B1 -124.0404306931
1 ^3B1 -124.3779666679
2 ^3B1 -124.0965580451
3 ^3B1 -124.0701152486
1 ^1B2 -124.2752822851
2 ^1B2 -124.0894356777
3 ^1B2 -124.0404306931
1 ^3B2 -124.3779666679
2 ^3B2 -124.0965580451
3 ^3B2 -124.0701152486
1 ^1A2 -124.1518778000
2 ^1A2 -124.1463481980
3 ^1A2 -124.0806458580
1 ^3A2 -124.1560249110
2 ^3A2 -124.1535709241
3 ^3A2 -124.0907302688
Total SCF energy: -124.1308836486
Total RSTAR energy: -124.5002249094
Total CC3 energy: -124.5163236226
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3359544 | 9.14178 | 73733.461 | 82.26 |
| ^1A1 | 2 | 0.3366843 | 9.16164 | 73893.652 | 91.64 |
| ^1A1 | 3 | 0.3637633 | 9.89850 | 79836.816 | 87.92 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2950642 | 8.02910 | 64759.099 | 98.62 |
| ^3A1 | 2 | 0.3251634 | 8.84815 | 71365.125 | 96.03 |
| ^3A1 | 3 | 0.3349886 | 9.11550 | 73521.495 | 95.72 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2232618 | 6.07526 | 49000.299 | 93.46 |
| ^1B1 | 2 | 0.4034062 | 10.97724 | 88537.430 | 88.87 |
| ^1B1 | 3 | 0.4432821 | 12.06232 | 97289.165 | 76.77 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1235462 | 3.36186 | 27115.256 | 99.32 |
| ^3B1 | 2 | 0.3982289 | 10.83636 | 87401.150 | 98.17 |
| ^3B1 | 3 | 0.4146000 | 11.28184 | 90994.180 | 91.19 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2232618 | 6.07526 | 49000.299 | 93.46 |
| ^1B2 | 2 | 0.4034062 | 10.97724 | 88537.430 | 88.87 |
| ^1B2 | 3 | 0.4432821 | 12.06232 | 97289.165 | 76.77 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1235462 | 3.36186 | 27115.256 | 99.32 |
| ^3B2 | 2 | 0.3982289 | 10.83636 | 87401.150 | 98.17 |
| ^3B2 | 3 | 0.4146000 | 11.28184 | 90994.180 | 91.19 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3359567 | 9.14185 | 73733.980 | 78.10 |
| ^1A2 | 2 | 0.3425338 | 9.32082 | 75177.471 | 87.65 |
| ^1A2 | 3 | 0.3865900 | 10.51965 | 84846.693 | 18.99 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3327173 | 9.05370 | 73022.995 | 87.66 |
| ^3A2 | 2 | 0.3349868 | 9.11546 | 73521.109 | 95.72 |
| ^3A2 | 3 | 0.3675579 | 10.00176 | 80669.644 | 55.59 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.1803692512
2 ^1A1 -124.1796393666
3 ^1A1 -124.1525603207
1 ^3A1 -124.2212594561
2 ^3A1 -124.1911601850
3 ^3A1 -124.1813350416
1 ^1B1 -124.2930618311
2 ^1B1 -124.1129174058
3 ^1B1 -124.0730415650
1 ^3B1 -124.3927774256
2 ^3B1 -124.1180946800
3 ^3B1 -124.1017236280
1 ^1B2 -124.2930618311
2 ^1B2 -124.1129174058
3 ^1B2 -124.0730415650
1 ^3B2 -124.3927774256
2 ^3B2 -124.1180946800
3 ^3B2 -124.1017236280
1 ^1A2 -124.1803668869
2 ^1A2 -124.1737898593
3 ^1A2 -124.1297336390
1 ^3A2 -124.1836063726
2 ^3A2 -124.1813367978
3 ^3A2 -124.1487656758
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 48252.062 12117.038
Date and time (Linux) : Wed Jan 22 16:47:09 2020
Host name : nazare073.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 13 hours 24 minutes 19 seconds
Total wall time used in DALTON: 3 hours 22 minutes 0 seconds
Date and time (Linux) : Wed Jan 22 16:47:09 2020
Host name : nazare073.cluster
Reference in New Issue Copy Permalink