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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 13:28:38 2020
Host name : nazare089.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 2.900
*******************************************************************
*********** 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 1.06395945 Isotope 1
5 : 0.00000000 0.00000000 -1.83604055 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 -1.8360405500
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.0639594500
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 : 1.534614 0.000000
Max interatomic separation is 1.5346 Angstrom ( 2.9000 Bohr)
between atoms 2 and 1, "F " and "B ".
Min YX interatomic separation is 1.5346 Angstrom ( 2.9000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F B 1.534614
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 16.415059 0.000000 1.000000 0.000000
IC 16.415059 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 30787.52 MHz ( 1.026961 cm-1)
@ Nuclear repulsion energy : 15.517241379310 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 0.39543230 1.00508859 3.35261466
Time used in DERHAM is 0.14 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 4.64 seconds
Total CPU time used in HERMIT: 4.99 seconds
Total wall time used in HERMIT: 1.26 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 6 2 2 0
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-26.383656 -7.697807 -1.672418 -0.798559 -0.418828
-0.213833
Huckel EWMO eigenvalues for symmetry : 2
-0.751617 -0.288283
Huckel EWMO eigenvalues for symmetry : 3
-0.751617 -0.288283
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Jan 22 13:28:39 2020
Host name : nazare089.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 1.20 seconds
WALL time used in FORMSUP is 0.62 seconds
@ 1 -123.997542636 1.66D+00 -1.24D+02 5 1 1 0
Virial theorem: -V/T = 1.991642
@ MULPOP B 0.58; F -0.58;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -124.101051495 5.78D-01 -1.04D-01 5 1 1 0
Virial theorem: -V/T = 2.009931
@ MULPOP B 0.37; F -0.37;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -124.115097044 2.07D-01 -1.40D-02 5 1 1 0
Virial theorem: -V/T = 2.000596
@ MULPOP B 0.41; F -0.41;
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 4 -124.117749502 5.38D-02 -2.65D-03 5 1 1 0
Virial theorem: -V/T = 2.003132
@ MULPOP B 0.39; F -0.39;
4 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 5 -124.118259404 2.03D-02 -5.10D-04 5 1 1 0
Virial theorem: -V/T = 2.002984
@ MULPOP B 0.39; F -0.39;
5 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 6 -124.118350939 4.36D-03 -9.15D-05 5 1 1 0
Virial theorem: -V/T = 2.002975
@ MULPOP B 0.39; F -0.39;
-----------------------------------------------------------------------------
@ 7 -124.118354303 5.52D-04 -3.36D-06 5 1 1 0
Virial theorem: -V/T = 2.002992
@ MULPOP B 0.39; F -0.39;
-----------------------------------------------------------------------------
@ 8 -124.118354360 7.03D-05 -5.71D-08 5 1 1 0
Virial theorem: -V/T = 2.002991
@ MULPOP B 0.39; F -0.39;
-----------------------------------------------------------------------------
@ 9 -124.118354361 6.39D-06 -7.14D-10 5 1 1 0
Virial theorem: -V/T = 2.002991
@ MULPOP B 0.39; F -0.39;
-----------------------------------------------------------------------------
@ 10 -124.118354361 8.23D-07 -3.64D-12 5 1 1 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -124.118354360950 8.23D-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 -26.30711349 -7.77088000 -1.57436267 -0.74209015 -0.44053678
0.11987134 0.13420880 0.33263213 0.36540510 0.42284593
0.48899608 0.63360387 0.73042962 1.06566622 1.06984200
1.13690678 1.17147603 1.25830122 1.52407133 1.80880826
1.80896629 2.15513749 2.30005534 2.38937474 2.53359476
2 B1 -0.65256811 0.04768993 0.20580278 0.43096596 0.64938196
0.73262205 1.10099495 1.19872680 1.38793417 1.51129895
2.19210848 2.41746616 2.42976848 3.35508586 3.80536558
3.90184652 4.02507137 4.07502070 4.59414491 4.94914895
5.33009758
3 B2 -0.65256811 0.04768993 0.20580278 0.43096596 0.64938196
0.73262205 1.10099495 1.19872680 1.38793417 1.51129895
2.19210848 2.41746616 2.42976848 3.35508586 3.80536558
3.90184652 4.02507137 4.07502070 4.59414491 4.94914895
5.33009758
4 A2 0.36540510 1.06566622 1.17147603 1.80896629 2.38937474
3.36324010 3.42060305 3.93167881 4.94246996 5.04356969
5.48811898 11.96983526 12.04249460 14.99697873 15.41352582
31.44207730
E(LUMO) : 0.04768993 au (symmetry 2)
- E(HOMO) : -0.44053678 au (symmetry 1)
------------------------------------------
gap : 0.48822672 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 2.546 0.959
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -124.118354360950
@ Nuclear repulsion: 15.517241379310
@ Electronic energy: -139.635595740260
@ Final gradient norm: 0.000000822842
Date and time (Linux) : Wed Jan 22 13:28:40 2020
Host name : nazare089.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 0.9989 -0.0066 0.0038 -0.0035 0.1423 -0.0689
2 B :s 0.0001 -0.0066 0.1181 -0.5033 -0.8319 0.8630 -0.5951
3 B :s -0.0000 -0.0089 0.0008 -0.0687 0.0461 4.2947 -2.0320
4 B :s -0.0000 0.0166 -0.0325 0.1622 -0.1045 -4.6103 2.7401
5 B :s 0.0000 0.0019 -0.0202 0.1478 -0.1124 -7.9775 2.8765
6 B :pz 0.0001 0.0330 0.1131 -0.2560 0.4918 -0.2663 -0.1851
7 B :pz -0.0001 -0.0187 -0.0016 -0.0190 -0.0140 -0.1837 -0.6442
8 B :pz 0.0003 -0.0205 -0.0514 0.1510 -0.0364 1.1547 3.0961
9 B :pz -0.0000 -0.0082 -0.0241 0.0744 -0.0801 -0.4325 -1.5792
10 B :dxx -0.0000 0.0009 -0.0015 0.0043 -0.0038 -0.1815 0.0860
11 B :dyy -0.0000 0.0009 -0.0015 0.0043 -0.0038 -0.1815 0.0860
12 B :dzz 0.0000 0.0010 0.0049 -0.0031 0.0023 -0.1905 0.0924
13 B :dxx 0.0000 -0.0030 -0.0034 -0.0099 0.0105 1.4349 -0.7002
14 B :dyy 0.0000 -0.0030 -0.0034 -0.0099 0.0105 1.4349 -0.7002
15 B :dzz -0.0002 -0.0046 0.0029 -0.0415 0.0346 1.5118 -0.6934
16 B :dxx -0.0000 -0.0005 -0.0031 -0.0099 0.0105 1.4934 -0.6386
17 B :dyy -0.0000 -0.0005 -0.0031 -0.0099 0.0105 1.4934 -0.6386
18 B :dzz 0.0000 -0.0008 0.0011 -0.0027 0.0209 1.6823 -0.5470
19 B :fxxz -0.0000 0.0009 -0.0003 0.0002 -0.0003 -0.0028 -0.0151
20 B :fyyz -0.0000 0.0009 -0.0003 0.0002 -0.0003 -0.0028 -0.0151
21 B :fzzz -0.0000 0.0008 0.0019 -0.0024 0.0008 -0.0032 -0.0153
22 B :fxxz -0.0000 0.0008 0.0008 -0.0068 -0.0022 -0.0995 -0.3056
23 B :fyyz -0.0000 0.0008 0.0008 -0.0068 -0.0022 -0.0995 -0.3056
24 B :fzzz -0.0001 0.0004 0.0031 -0.0096 -0.0013 -0.0639 -0.2957
25 B :g500 -0.0000 0.0002 0.0000 0.0005 -0.0007 -0.0589 0.0289
26 B :g500 -0.0000 0.0003 0.0000 0.0010 -0.0013 -0.1178 0.0579
27 B :g500 0.0000 0.0004 0.0001 0.0021 -0.0016 -0.1231 0.0586
28 B :g500 -0.0000 0.0002 0.0000 0.0005 -0.0007 -0.0589 0.0289
29 B :g500 0.0000 0.0004 0.0001 0.0021 -0.0016 -0.1231 0.0586
30 B :g500 0.0000 0.0002 0.0007 0.0012 -0.0008 -0.0615 0.0297
31 F :s 1.0017 0.0000 -0.0081 0.0001 0.0002 0.0032 0.0090
32 F :s 0.0066 0.0009 0.9311 0.1817 0.0634 0.1230 0.1756
33 F :s -0.0000 -0.0005 0.0059 0.0133 -0.0039 -0.0141 -0.0673
34 F :s -0.0023 0.0005 -0.0047 -0.0036 0.0077 0.1059 0.0301
35 F :s -0.0029 0.0030 -0.0134 0.0316 0.0309 -0.3972 0.3136
36 F :pz -0.0045 -0.0013 -0.0513 0.8031 -0.3316 0.0179 -0.1349
37 F :pz 0.0024 0.0017 0.0019 -0.0009 0.0011 0.0395 0.0565
38 F :pz 0.0020 -0.0049 -0.0136 -0.0286 0.0049 -0.2069 -0.2387
39 F :pz 0.0010 -0.0005 0.0062 0.0021 -0.0292 0.3654 0.1526
46 F :dxx 0.0002 -0.0003 0.0041 0.0079 -0.0031 0.0121 -0.0484
47 F :dyy 0.0002 -0.0003 0.0041 0.0079 -0.0031 0.0121 -0.0484
48 F :dzz 0.0003 0.0008 0.0093 -0.0068 0.0016 -0.0148 -0.0433
52 F :fxxz -0.0001 0.0006 0.0010 0.0025 -0.0008 0.0230 0.0217
53 F :fyyz -0.0001 0.0006 0.0010 0.0025 -0.0008 0.0230 0.0217
54 F :fzzz -0.0001 0.0003 -0.0001 0.0052 -0.0018 0.0240 0.0238
Orbital 8 9 10 11 12 13 14
1 B :s 0.0625 0.0000 0.1341 0.3034 0.0378 -0.0238 -0.0000
2 B :s 0.4807 0.0000 0.1924 0.8220 0.1223 -0.3298 -0.0000
3 B :s 2.0676 0.0000 5.2882 9.8411 0.8953 -1.2235 -0.0000
4 B :s -2.7879 -0.0000 -11.3000 -13.9989 -1.0184 4.6662 0.0000
5 B :s -2.8939 -0.0000 -2.6381 -10.1155 -1.3393 -1.7581 0.0000
6 B :pz 0.5921 -0.0000 -0.4670 0.1959 1.0065 -0.9637 0.0000
7 B :pz -0.9072 0.0000 0.7412 -0.3916 2.6212 -1.2375 -0.0000
8 B :pz 4.1333 -0.0000 -5.4064 2.8647 -10.8725 7.0152 0.0000
9 B :pz -1.5489 0.0000 0.6671 -0.0042 0.5925 -1.1231 -0.0000
10 B :dxx -0.0617 -0.1308 -0.2025 -0.4291 0.0034 0.1247 0.3479
11 B :dyy -0.0617 0.1308 -0.2025 -0.4291 0.0034 0.1247 -0.3479
12 B :dzz -0.1202 -0.0000 -0.1993 -0.4126 -0.1884 -0.1753 0.0000
13 B :dxx 0.5894 0.7485 1.6980 3.3668 0.0095 -0.9167 -2.4273
14 B :dyy 0.5894 -0.7485 1.6980 3.3668 0.0095 -0.9167 2.4273
15 B :dzz 0.8081 0.0000 1.6051 3.3212 1.2694 0.9791 -0.0000
16 B :dxx 0.8366 -0.6624 1.3547 2.6936 0.4718 0.3660 0.5782
17 B :dyy 0.8366 0.6624 1.3547 2.6936 0.4718 0.3660 -0.5782
18 B :dzz 0.2241 0.0000 -0.3208 3.8252 -0.4287 -0.0155 -0.0000
19 B :fxxz -0.0216 0.0004 0.0002 0.0017 0.0511 -0.0192 0.0081
20 B :fyyz -0.0216 -0.0004 0.0002 0.0017 0.0511 -0.0192 -0.0081
21 B :fzzz -0.0264 0.0000 0.0059 -0.0031 0.0593 -0.0163 -0.0000
22 B :fxxz -0.3925 -0.0066 0.3966 -0.2025 1.1464 -0.6057 -0.0876
23 B :fyyz -0.3925 0.0066 0.3966 -0.2025 1.1464 -0.6057 0.0876
24 B :fzzz -0.4656 0.0000 0.1554 -0.0651 1.2284 -0.4170 -0.0000
25 B :g500 -0.0186 -0.0627 -0.0652 -0.1414 0.0102 0.0555 0.1839
26 B :g500 -0.0371 -0.0000 -0.1303 -0.2829 0.0203 0.1109 0.0000
27 B :g500 -0.0587 -0.0626 -0.1288 -0.2747 -0.0781 -0.0352 0.1840
28 B :g500 -0.0186 0.0627 -0.0652 -0.1414 0.0102 0.0555 -0.1839
29 B :g500 -0.0587 0.0626 -0.1288 -0.2747 -0.0781 -0.0352 -0.1840
30 B :g500 -0.0465 -0.0000 -0.0841 -0.1230 -0.0765 -0.0740 0.0000
31 F :s 0.0107 -0.0000 0.0154 -0.0208 0.0194 0.0350 0.0000
32 F :s -0.0831 -0.0000 0.3089 -0.1968 0.0623 0.0697 0.0000
33 F :s -0.1114 -0.0000 -0.1943 0.2419 -0.2652 -0.3507 0.0000
34 F :s -0.0624 0.0000 -0.6712 0.5533 -0.2900 0.2882 -0.0000
35 F :s 0.9129 -0.0000 5.5628 -4.4004 2.1573 -0.8222 0.0000
36 F :pz 0.3886 0.0000 -0.1506 -0.0319 -0.0175 -0.4585 -0.0000
37 F :pz 0.1358 -0.0000 0.0097 -0.0067 0.0124 0.3639 0.0000
38 F :pz -0.5283 0.0000 0.1351 -0.0663 -0.2378 -1.7969 -0.0000
39 F :pz 0.1457 0.0000 -2.2750 1.1410 0.7978 2.5932 -0.0000
40 F :dxx -0.0043 -0.0006 -0.0033 0.0067 -0.0098 -0.0133 -0.0011
41 F :dyy -0.0043 0.0006 -0.0033 0.0067 -0.0098 -0.0133 0.0011
42 F :dzz -0.0044 0.0000 -0.0068 0.0077 -0.0013 -0.0107 -0.0000
43 F :dxx -0.0093 -0.0014 -0.0154 0.0207 -0.0174 -0.0202 -0.0035
44 F :dyy -0.0093 0.0014 -0.0154 0.0207 -0.0174 -0.0202 0.0035
45 F :dzz -0.0042 -0.0000 -0.0150 0.0120 -0.0268 -0.0335 0.0000
46 F :dxx -0.0955 -0.0041 -0.2944 0.3017 -0.2116 -0.1427 -0.0362
47 F :dyy -0.0955 0.0041 -0.2944 0.3017 -0.2116 -0.1427 0.0362
48 F :dzz -0.0431 -0.0000 -0.1163 0.1721 -0.2961 -0.3293 0.0000
49 F :fxxz 0.0008 -0.0001 -0.0056 0.0034 0.0052 0.0114 0.0008
50 F :fyyz 0.0008 0.0001 -0.0056 0.0034 0.0052 0.0114 -0.0008
51 F :fzzz 0.0011 -0.0000 -0.0036 0.0019 0.0053 0.0105 0.0000
52 F :fxxz 0.0527 0.0014 -0.0187 0.0105 0.0428 0.1912 -0.0013
53 F :fyyz 0.0527 -0.0014 -0.0187 0.0105 0.0428 0.1912 0.0013
54 F :fzzz 0.0500 -0.0000 -0.0357 0.0188 0.0336 0.1971 0.0000
56 F :g500 -0.0021 -0.0000 -0.0018 0.0037 -0.0089 -0.0110 0.0000
Orbital 15
1 B :s 0.3298
2 B :s 1.8877
3 B :s 11.2241
4 B :s -24.9893
5 B :s -3.2994
6 B :pz 0.1723
7 B :pz 1.0137
8 B :pz -8.3098
9 B :pz -0.0674
10 B :dxx -0.4814
11 B :dyy -0.4814
12 B :dzz -0.3271
13 B :dxx 3.8923
14 B :dyy 3.8923
15 B :dzz 2.9687
16 B :dxx 1.6027
17 B :dyy 1.6027
18 B :dzz -0.2997
22 B :fxxz 0.4367
23 B :fyyz 0.4367
24 B :fzzz 0.1510
25 B :g500 -0.1613
26 B :g500 -0.3226
27 B :g500 -0.2608
28 B :g500 -0.1613
29 B :g500 -0.2608
30 B :g500 -0.1205
31 F :s 0.1208
32 F :s 0.1214
33 F :s -1.5858
34 F :s -2.4069
35 F :s 16.9836
36 F :pz 0.0112
37 F :pz 0.0956
38 F :pz -0.3256
39 F :pz -3.8801
40 F :dxx -0.0456
41 F :dyy -0.0456
42 F :dzz -0.0497
43 F :dxx -0.1188
44 F :dyy -0.1188
45 F :dzz -0.1115
46 F :dxx -1.5776
47 F :dyy -1.5776
48 F :dzz -1.3398
52 F :fxxz 0.0365
53 F :fyyz 0.0365
54 F :fzzz 0.0178
55 F :g500 -0.0151
56 F :g500 -0.0303
57 F :g500 -0.0345
58 F :g500 -0.0151
59 F :g500 -0.0345
60 F :g500 -0.0192
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :px -0.1453 -0.6838 0.5869 -0.1423 -1.3687 0.0745 -0.0697
2 B :px -0.0032 -0.1662 -0.9289 0.0174 -2.5097 0.2828 -0.0011
3 B :px 0.0497 0.8761 4.5252 -0.0713 11.0961 -1.4100 0.0213
4 B :px 0.0144 -0.6758 -1.8963 -0.0656 -1.1342 -0.3386 -0.1100
5 B :dxz -0.0063 0.0116 -0.0079 -0.2971 0.0277 0.0650 -0.6824
6 B :dxz -0.0189 -0.0624 0.0651 1.7277 -0.2172 -0.4911 4.8040
7 B :dxz -0.0181 0.0342 -0.0522 -1.5859 0.1709 -0.8060 -1.3611
8 B :fxxx -0.0001 -0.0062 -0.0230 -0.0009 -0.0563 0.0017 -0.0014
9 B :fxyy -0.0001 -0.0062 -0.0230 -0.0009 -0.0563 0.0017 -0.0014
10 B :fxzz -0.0035 -0.0043 -0.0233 0.0016 -0.0540 0.0175 -0.0007
11 B :fxxx -0.0025 -0.0910 -0.4395 0.0021 -1.1572 0.1284 -0.0232
12 B :fxyy -0.0025 -0.0910 -0.4395 0.0021 -1.1572 0.1284 -0.0232
13 B :fxzz -0.0109 -0.0871 -0.4460 -0.0075 -1.1755 0.0232 0.0244
14 B :g500 0.0002 0.0054 -0.0047 -0.1434 0.0164 0.0382 -0.3600
15 B :g500 0.0002 0.0054 -0.0047 -0.1434 0.0164 0.0382 -0.3600
16 B :g500 -0.0013 0.0056 -0.0051 -0.1428 0.0143 0.0370 -0.3625
17 F :px -0.9378 0.2361 -0.0639 0.2569 -0.0304 -0.3888 -0.3130
18 F :px 0.0091 0.0288 0.0156 -0.0115 -0.0044 0.8381 0.2365
19 F :px -0.0065 -0.1393 -0.0756 0.0835 0.0051 -3.8523 -1.0569
20 F :px -0.0229 0.1324 0.0029 0.3408 -0.1396 2.6238 0.8039
23 F :dxz 0.0148 0.0026 -0.0170 0.0090 -0.0071 -0.0315 -0.0519
24 F :fxxx -0.0005 0.0009 0.0005 -0.0011 0.0005 0.0176 0.0026
25 F :fxyy -0.0005 0.0009 0.0005 -0.0011 0.0005 0.0176 0.0026
26 F :fxzz -0.0007 0.0008 0.0004 -0.0009 -0.0002 0.0163 0.0037
27 F :fxxx 0.0004 0.0151 0.0078 -0.0109 0.0010 0.3944 0.0983
28 F :fxyy 0.0004 0.0151 0.0078 -0.0109 0.0010 0.3944 0.0983
29 F :fxzz -0.0023 0.0148 0.0096 -0.0101 0.0000 0.3989 0.1003
Orbital 8 9 10 11
1 B :px -0.0000 0.0738 -1.1336 -0.0762
2 B :px 0.0000 0.2311 2.1032 -0.0868
3 B :px -0.0000 -1.0952 -10.0087 0.1027
4 B :px 0.0000 -0.0513 1.2452 -0.2057
5 B :dxz -0.0000 -0.0809 -0.0255 0.6396
6 B :dxz -0.0000 0.6058 0.0864 -3.1902
7 B :dxz -0.0000 -0.7088 -0.0890 -0.2371
8 B :fxxx 0.0260 -0.0151 0.0725 -0.0123
9 B :fxyy -0.0781 -0.0151 0.0725 -0.0123
10 B :fxzz 0.0000 0.0839 0.0774 0.0551
11 B :fxxx -0.2174 0.2930 1.4766 0.0049
12 B :fxyy 0.6522 0.2930 1.4766 0.0049
13 B :fxzz 0.0000 -0.7758 1.4466 -0.5302
14 B :g500 -0.0013 -0.0399 -0.0072 0.2895
15 B :g500 0.0038 -0.0399 -0.0072 0.2895
16 B :g500 0.0000 -0.0672 -0.0043 0.2921
17 F :px 0.0000 0.1364 -0.0611 0.6017
18 F :px 0.0000 -0.2229 0.0694 1.4391
19 F :px -0.0000 0.9290 -0.3002 -6.2119
20 F :px 0.0000 0.6875 0.2086 1.7393
21 F :dxz -0.0000 0.0119 -0.0031 -0.0002
22 F :dxz -0.0000 0.0040 -0.0025 -0.1169
23 F :dxz 0.0000 -0.0685 -0.0055 -1.1383
24 F :fxxx 0.0000 -0.0009 0.0003 0.0291
25 F :fxyy -0.0001 -0.0009 0.0003 0.0291
26 F :fxzz 0.0000 -0.0086 0.0018 0.0278
27 F :fxxx -0.0009 -0.0995 0.0289 0.6755
28 F :fxyy 0.0027 -0.0995 0.0289 0.6755
29 F :fxzz 0.0000 -0.0538 0.0216 0.6891
30 F :g500 -0.0000 0.0042 -0.0006 0.0211
31 F :g500 0.0001 0.0042 -0.0006 0.0211
32 F :g500 -0.0000 0.0027 -0.0007 0.0215
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :py -0.1453 -0.6838 0.5869 -0.1423 -1.3687 0.0745 -0.0697
2 B :py -0.0032 -0.1662 -0.9289 0.0174 -2.5097 0.2828 -0.0011
3 B :py 0.0497 0.8761 4.5252 -0.0713 11.0961 -1.4100 0.0213
4 B :py 0.0144 -0.6758 -1.8963 -0.0656 -1.1342 -0.3386 -0.1100
5 B :dyz -0.0063 0.0116 -0.0079 -0.2971 0.0277 0.0650 -0.6824
6 B :dyz -0.0189 -0.0624 0.0651 1.7277 -0.2172 -0.4911 4.8040
7 B :dyz -0.0181 0.0342 -0.0522 -1.5859 0.1709 -0.8060 -1.3611
8 B :fxxy -0.0001 -0.0062 -0.0230 -0.0009 -0.0563 0.0017 -0.0014
9 B :fyyy -0.0001 -0.0062 -0.0230 -0.0009 -0.0563 0.0017 -0.0014
10 B :fyzz -0.0035 -0.0043 -0.0233 0.0016 -0.0540 0.0175 -0.0007
11 B :fxxy -0.0025 -0.0910 -0.4395 0.0021 -1.1572 0.1284 -0.0232
12 B :fyyy -0.0025 -0.0910 -0.4395 0.0021 -1.1572 0.1284 -0.0232
13 B :fyzz -0.0109 -0.0871 -0.4460 -0.0075 -1.1755 0.0232 0.0244
14 B :g500 0.0002 0.0054 -0.0047 -0.1434 0.0164 0.0382 -0.3600
15 B :g500 0.0002 0.0054 -0.0047 -0.1434 0.0164 0.0382 -0.3600
16 B :g500 -0.0013 0.0056 -0.0051 -0.1428 0.0143 0.0370 -0.3625
17 F :py -0.9378 0.2361 -0.0639 0.2569 -0.0304 -0.3888 -0.3130
18 F :py 0.0091 0.0288 0.0156 -0.0115 -0.0044 0.8381 0.2365
19 F :py -0.0065 -0.1393 -0.0756 0.0835 0.0051 -3.8523 -1.0569
20 F :py -0.0229 0.1324 0.0029 0.3408 -0.1396 2.6238 0.8039
23 F :dyz 0.0148 0.0026 -0.0170 0.0090 -0.0071 -0.0315 -0.0519
24 F :fxxy -0.0005 0.0009 0.0005 -0.0011 0.0005 0.0176 0.0026
25 F :fyyy -0.0005 0.0009 0.0005 -0.0011 0.0005 0.0176 0.0026
26 F :fyzz -0.0007 0.0008 0.0004 -0.0009 -0.0002 0.0163 0.0037
27 F :fxxy 0.0004 0.0151 0.0078 -0.0109 0.0010 0.3944 0.0983
28 F :fyyy 0.0004 0.0151 0.0078 -0.0109 0.0010 0.3944 0.0983
29 F :fyzz -0.0023 0.0148 0.0096 -0.0101 0.0000 0.3989 0.1003
Orbital 8 9 10 11
1 B :py 0.0000 0.0738 -1.1336 -0.0762
2 B :py 0.0000 0.2311 2.1032 -0.0868
3 B :py -0.0000 -1.0952 -10.0087 0.1027
4 B :py 0.0000 -0.0513 1.2452 -0.2057
5 B :dyz -0.0000 -0.0809 -0.0255 0.6396
6 B :dyz 0.0000 0.6058 0.0864 -3.1902
7 B :dyz 0.0000 -0.7088 -0.0890 -0.2371
8 B :fxxy -0.0781 -0.0151 0.0725 -0.0123
9 B :fyyy 0.0260 -0.0151 0.0725 -0.0123
10 B :fyzz 0.0000 0.0839 0.0774 0.0551
11 B :fxxy 0.6522 0.2930 1.4766 0.0049
12 B :fyyy -0.2174 0.2930 1.4766 0.0049
13 B :fyzz 0.0000 -0.7758 1.4466 -0.5302
14 B :g500 0.0038 -0.0399 -0.0072 0.2895
15 B :g500 -0.0013 -0.0399 -0.0072 0.2895
16 B :g500 0.0000 -0.0672 -0.0043 0.2921
17 F :py 0.0000 0.1364 -0.0611 0.6017
18 F :py -0.0000 -0.2229 0.0694 1.4391
19 F :py 0.0000 0.9290 -0.3002 -6.2119
20 F :py -0.0000 0.6875 0.2086 1.7393
21 F :dyz -0.0000 0.0119 -0.0031 -0.0002
22 F :dyz 0.0000 0.0040 -0.0025 -0.1169
23 F :dyz 0.0000 -0.0685 -0.0055 -1.1383
24 F :fxxy -0.0001 -0.0009 0.0003 0.0291
25 F :fyyy 0.0000 -0.0009 0.0003 0.0291
26 F :fyzz 0.0000 -0.0086 0.0018 0.0278
27 F :fxxy 0.0027 -0.0995 0.0289 0.6755
28 F :fyyy -0.0009 -0.0995 0.0289 0.6755
29 F :fyzz -0.0000 -0.0538 0.0216 0.6891
30 F :g500 0.0001 0.0042 -0.0006 0.0211
31 F :g500 -0.0000 0.0042 -0.0006 0.0211
32 F :g500 -0.0000 0.0027 -0.0007 0.0215
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :dxy 0.2616 0.6959 0.1423 0.0213 1.6132 0.0000 0.0252
2 B :dxy -1.4971 -4.8547 -1.0080 -0.2080 -7.0316 0.0000 -0.0741
3 B :dxy 1.3248 1.1564 0.1856 -0.1154 0.8524 0.0000 -0.0307
4 B :fxyz -0.0009 0.0161 -0.1152 0.0551 0.0199 -0.0000 -0.2062
5 B :fxyz 0.0132 -0.1752 0.9540 -0.5825 -0.0342 0.0000 0.0422
6 B :g500 0.1255 0.3678 0.0752 0.0060 0.7301 -0.2887 0.1075
7 B :g500 0.1255 0.3678 0.0752 0.0060 0.7301 0.2887 0.1075
8 B :g500 0.1251 0.3680 0.0847 0.0467 0.7353 -0.0000 -0.5867
10 F :dxy 0.0027 -0.0070 0.0158 0.1023 0.0040 0.0000 0.0293
11 F :dxy 0.0082 -0.0724 0.2092 1.0941 0.0599 -0.0000 0.2818
12 F :fxyz 0.0001 0.0016 -0.0042 -0.0001 0.0015 -0.0000 -0.0256
13 F :fxyz -0.0028 -0.0027 0.0150 0.0027 -0.0112 -0.0000 0.2638
14 F :g500 0.0003 0.0012 -0.0031 -0.0233 -0.0013 -0.0004 -0.0063
15 F :g500 0.0003 0.0012 -0.0031 -0.0233 -0.0013 0.0004 -0.0063
16 F :g500 0.0004 0.0010 -0.0045 -0.0228 -0.0005 -0.0000 -0.0096
Orbital 8 9 10
1 B :dxy -0.0022 0.1097 -0.3337
2 B :dxy -0.0100 3.2646 -4.4688
3 B :dxy 0.0166 -0.3217 0.3972
4 B :fxyz -1.1744 0.1303 0.0894
5 B :fxyz 0.6123 0.0866 0.0404
6 B :g500 -0.0223 -0.4363 0.5527
7 B :g500 -0.0223 -0.4363 0.5527
8 B :g500 0.1648 -0.1371 0.7272
9 F :dxy -0.0019 -0.0575 -0.0400
10 F :dxy -0.0311 -0.0259 -0.0166
11 F :dxy -0.1344 0.0395 0.0552
12 F :fxyz -0.0090 -0.0676 -0.0421
13 F :fxyz 0.0709 0.8380 0.5228
14 F :g500 0.0001 -0.0380 -0.0264
15 F :g500 0.0001 -0.0380 -0.0264
16 F :g500 -0.0082 -0.0347 -0.0206
Total CPU time used in SIRIUS : 2.65 seconds
Total wall time used in SIRIUS : 0.98 seconds
Date and time (Linux) : Wed Jan 22 13:28:40 2020
Host name : nazare089.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 -26.3071
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -7.7709
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 : -124.4806369147650713
Iter. 1: Coupled cluster CC2 energy : -124.4802186745024670
Iter. 2: Coupled cluster CC2 energy : -124.4860597722179278
Iter. 3: Coupled cluster CC2 energy : -124.4888680177631670
Iter. 4: Coupled cluster CC2 energy : -124.4890822152889740
Iter. 5: Coupled cluster CC2 energy : -124.4891123913179314
Iter. 6: Coupled cluster CC2 energy : -124.4891521419066294
Iter. 7: Coupled cluster CC2 energy : -124.4891595485149764
Iter. 8: Coupled cluster CC2 energy : -124.4891571318083123
Iter. 9: Coupled cluster CC2 energy : -124.4891569346917208
Iter. 10: Coupled cluster CC2 energy : -124.4891568537800026
Iter. 11: Coupled cluster CC2 energy : -124.4891567744306684
Iter. 12: Coupled cluster CC2 energy : -124.4891567283748941
Iter. 13: Coupled cluster CC2 energy : -124.4891567033322559
Iter. 14: Coupled cluster CC2 energy : -124.4891566892974595
Iter. 15: Coupled cluster CC2 energy : -124.4891566856814080
CC2 energy converged to within 0.10D-07 is -124.489156685681
Final 2-norm of the CC vector function: 3.90588569D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.1183543609
Total MP2 energy: -124.4806369148
Total CC2 energy: -124.4891566857
+--------------------------------------------+
! 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 0.3086773303 8.3995374312
2 0.3153777132 8.5818641253
3 0.3584772575 9.7546623838
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.180479355401232
@@ 1 2 -124.173778972476882
@@ 1 3 -124.130679428203592
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3995 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1679 %
Double Excitation Contribution : 7.8321 %
||T1||/||T2|| : 3.4304
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 | | 0.636266 |
| 2 2 | 2 1 | 167 | | -0.223988 |
| 3 3 | 1 1 | 197 | | -0.636233 |
| 3 3 | 2 1 | 198 | | 0.223977 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.086054 |
| 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | 0.060326 |
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | 0.086050 |
| 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | -0.060323 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.192008
Printed all double excitations greater than 0.055972
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5819 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1849 %
Double Excitation Contribution : 8.8151 %
||T1||/||T2|| : 3.2162
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 | | 0.256604 |
| 1 1 | 2 3 | 112 | | 0.282316 |
| 2 2 | 1 1 | 166 | | 0.563427 |
| 2 2 | 2 1 | 167 | | -0.195825 |
| 3 3 | 1 1 | 197 | | 0.563388 |
| 3 3 | 2 1 | 198 | | -0.195813 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.077833 |
| 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | -0.130807 |
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.077827 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9414
Printed all single excitations greater than 0.190982
Printed all double excitations greater than 0.059381
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.7547 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8863 %
Double Excitation Contribution : 5.1137 %
||T1||/||T2|| : 4.3076
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 | | 0.821058 |
| 2 2 | 1 1 | 166 | | -0.290147 |
| 3 3 | 1 1 | 197 | | -0.290147 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.058358 |
| 1 1 1 1 | 6 2 3 3 | 116 112 | 6782 | 0.046287 |
| 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | 0.071328 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9237
Printed all single excitations greater than 0.194819
Printed all double excitations greater than 0.045227
--------------------------
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 0.2868318338 7.8050912332
2 0.2965488317 8.0695041973
3 0.3039451900 8.2707693452
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.202324851881315
@@ 1 2 -124.192607853948559
@@ 1 3 -124.185211495633411
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8051 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1345 %
Double Excitation Contribution (+/-): 0.3011 % / 0.5645 %
||T1||/||T2|| : 10.7021
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 | | 0.548024 |
| 1 1 | 2 3 | 112 | | 0.573333 |
| 1 1 | 3 3 | 113 | | -0.489459 |
| 2 2 | 1 1 | 166 | | 0.200086 |
| 3 3 | 1 1 | 197 | | 0.200091 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.019848 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.199133
Printed all double excitations greater than 0.018607
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0695 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3456 %
Double Excitation Contribution (+/-): 1.3191 % / 1.3353 %
||T1||/||T2|| : 6.0558
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 | | 0.631683 |
| 2 2 | 2 1 | 167 | | -0.221000 |
| 3 3 | 1 1 | 197 | | 0.631777 |
| 3 3 | 2 1 | 198 | | -0.221022 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.063514 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9486
Printed all single excitations greater than 0.197328
Printed all double excitations greater than 0.032585
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2708 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0365 %
Double Excitation Contribution (+/-): 0.8670 % / 2.0964 %
||T1||/||T2|| : 5.7223
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 | | 0.651910 |
| 2 2 | 2 1 | 167 | | -0.226821 |
| 3 3 | 1 1 | 197 | | -0.651851 |
| 3 3 | 2 1 | 198 | | 0.226791 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | (-) 19472 | -0.073291 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.197014
Printed all double excitations greater than 0.034429
*******************************************************************************
--------------------------
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 0.2192603954 5.9663788623
2 0.4116228349 11.2008271087
3 0.4275243005 11.6335280010
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.269896290241775
@@ 2 2 -124.077533850830307
@@ 2 3 -124.061632385144037
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9664 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3595 %
Double Excitation Contribution : 3.6405 %
||T1||/||T2|| : 5.1448
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 | | 0.911675 |
| 2 1 | 2 3 | 64 | | -0.295005 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.041403 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.048305 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.047882 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9615
Printed all single excitations greater than 0.196326
Printed all double excitations greater than 0.038160
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2008 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9345 %
Double Excitation Contribution : 4.0655 %
||T1||/||T2|| : 4.8577
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 | | 0.221104 |
| 2 1 | 1 3 | 63 | | 0.350025 |
| 2 1 | 2 3 | 64 | | 0.857155 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 46 3 1 | 81 46 | 7461 | 0.040484 |
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.089099 |
| 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.044759 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | 14412 | -0.043062 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9589
Printed all single excitations greater than 0.195892
Printed all double excitations greater than 0.040326
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.6335 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5049 %
Double Excitation Contribution : 7.4951 %
||T1||/||T2|| : 3.5131
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 | | 0.527515 |
| 1 2 | 2 1 | 95 | | 0.435897 |
| 2 1 | 1 2 | 32 | | -0.580947 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 28 20 1 3 | 121 130 | 21277 | -0.068467 |
| 4 1 3 1 | 4 20 1 3 | 152 130 | 21308 | -0.055743 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9020
Printed all single excitations greater than 0.192359
Printed all double excitations greater than 0.054754
*******************************************************************************
--------------------------
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 0.1136153251 3.0916302647
2 0.3883428303 10.5673459598
3 0.4098805823 11.1534180060
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.375541360534257
@@ 2 2 -124.100813855407523
@@ 2 3 -124.079276103350324
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0916 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6182 %
Double Excitation Contribution (+/-): 0.0907 % / 0.2910 %
||T1||/||T2|| : 16.1538
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 | | 0.897264 |
| 2 1 | 2 3 | 64 | | -0.412951 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.012998 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.199618
Printed all double excitations greater than 0.012357
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5673 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8601 %
Double Excitation Contribution (+/-): 0.6449 % / 1.4949 %
||T1||/||T2|| : 6.7625
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 | | -0.781386 |
| 2 1 | 2 2 | 33 | | 0.291740 |
| 2 1 | 1 3 | 63 | | 0.239840 |
| 2 1 | 2 3 | 64 | | 0.430902 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 12 44 2 1 | 43 44 | (-) 7095 | 0.029732 |
| 2 1 1 1 | 18 45 1 1 | 18 45 | (+) 7234 | 0.036845 |
| 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.039781 |
| 1 1 2 1 | 5 44 1 1 | 98 44 | (-) 7150 | -0.029759 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | (-) 7203 | -0.039358 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.197849
Printed all double excitations greater than 0.029257
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.1534 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6113 %
Double Excitation Contribution (+/-): 0.3524 % / 1.0363 %
||T1||/||T2|| : 8.4267
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 | | 0.219734 |
| 2 1 | 1 2 | 32 | | 0.391034 |
| 2 1 | 1 3 | 63 | | 0.342001 |
| 2 1 | 2 3 | 64 | | 0.752278 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.025041 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9406
Printed all single excitations greater than 0.198606
Printed all double excitations greater than 0.023569
*******************************************************************************
--------------------------
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 0.2192603954 5.9663788623
2 0.4116228349 11.2008271087
3 0.4275243005 11.6335280010
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.269896290241775
@@ 3 2 -124.077533850830491
@@ 3 3 -124.061632385144037
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9664 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3595 %
Double Excitation Contribution : 3.6405 %
||T1||/||T2|| : 5.1448
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 | | 0.911675 |
| 3 1 | 2 3 | 64 | | -0.295005 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.047882 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.048305 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.041403 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9615
Printed all single excitations greater than 0.196326
Printed all double excitations greater than 0.038160
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2008 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9345 %
Double Excitation Contribution : 4.0655 %
||T1||/||T2|| : 4.8577
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 | | 0.221104 |
| 3 1 | 1 3 | 63 | | 0.350025 |
| 3 1 | 2 3 | 64 | | 0.857155 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 46 2 1 | 50 46 | 7430 | 0.040484 |
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.089099 |
| 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.044759 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | 14412 | -0.043062 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9589
Printed all single excitations greater than 0.195892
Printed all double excitations greater than 0.040326
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.6335 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5049 %
Double Excitation Contribution : 7.4951 %
||T1||/||T2|| : 3.5131
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 | | 0.527515 |
| 1 3 | 2 1 | 111 | | 0.435897 |
| 3 1 | 1 2 | 32 | | -0.580947 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 12 43 1 3 | 12 153 | 24940 | -0.068467 |
| 1 1 3 1 | 36 42 1 3 | 145 152 | 24909 | -0.055743 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9020
Printed all single excitations greater than 0.192359
Printed all double excitations greater than 0.054754
*******************************************************************************
--------------------------
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 0.1136153251 3.0916302647
2 0.3883428303 10.5673459598
3 0.4098805823 11.1534180060
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.375541360534243
@@ 3 2 -124.100813855407552
@@ 3 3 -124.079276103350452
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0916 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6182 %
Double Excitation Contribution (+/-): 0.0907 % / 0.2910 %
||T1||/||T2|| : 16.1538
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 | | 0.897264 |
| 3 1 | 2 3 | 64 | | -0.412951 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.012998 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.199618
Printed all double excitations greater than 0.012357
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5673 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8601 %
Double Excitation Contribution (+/-): 0.6449 % / 1.4949 %
||T1||/||T2|| : 6.7625
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 | | -0.781386 |
| 3 1 | 2 2 | 33 | | 0.291740 |
| 3 1 | 1 3 | 63 | | 0.239840 |
| 3 1 | 2 3 | 64 | | 0.430902 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 12 44 2 1 | 43 44 | (-) 7095 | 0.029732 |
| 3 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.039358 |
| 4 1 2 1 | 5 44 1 1 | 98 44 | (-) 7150 | -0.029759 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | -0.039781 |
| 2 2 3 1 | 15 10 1 3 | 94 72 | (+) 45132 | -0.036845 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.197849
Printed all double excitations greater than 0.029257
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.1534 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6113 %
Double Excitation Contribution (+/-): 0.3524 % / 1.0363 %
||T1||/||T2|| : 8.4267
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 | | 0.219734 |
| 3 1 | 1 2 | 32 | | 0.391034 |
| 3 1 | 1 3 | 63 | | 0.342001 |
| 3 1 | 2 3 | 64 | | 0.752278 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.025041 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9406
Printed all single excitations greater than 0.198606
Printed all double excitations greater than 0.023569
*******************************************************************************
--------------------------
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 0.3086772468 8.3995351588
2 0.3098940528 8.4326461362
3 0.5315177719 14.4633343054
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.180479438907483
@@ 4 2 -124.179262632840093
@@ 4 3 -123.957638913786880
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3995 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7415 %
Double Excitation Contribution : 9.2585 %
||T1||/||T2|| : 3.1306
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 | | 0.631307 |
| 2 3 | 2 1 | 81 | | -0.222241 |
| 3 2 | 1 1 | 49 | | 0.631307 |
| 3 2 | 2 1 | 50 | | -0.222241 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.088922 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.081843 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.081843 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.088922 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9618
Printed all single excitations greater than 0.190517
Printed all double excitations greater than 0.060855
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4326 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3544 %
Double Excitation Contribution : 8.6456 %
||T1||/||T2|| : 3.2506
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 | | 0.633638 |
| 2 3 | 2 1 | 81 | | -0.221630 |
| 3 2 | 1 1 | 49 | | -0.633638 |
| 3 2 | 2 1 | 50 | | 0.221630 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.078778 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.078778 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.078778 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.078778 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9623
Printed all single excitations greater than 0.191159
Printed all double excitations greater than 0.058807
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.4633 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2372 %
Double Excitation Contribution : 8.7628 %
||T1||/||T2|| : 3.2267
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 | | 0.219538 |
| 2 3 | 2 1 | 81 | | 0.599367 |
| 3 2 | 1 1 | 49 | | 0.219538 |
| 3 2 | 2 1 | 50 | | 0.599367 |
| 4 1 | 1 3 | 33 | | -0.280078 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 21 48 1 2 | 69 103 | 38185 | -0.082209 |
| 2 1 3 1 | 21 48 1 2 | 100 103 | 38216 | -0.073912 |
| 3 2 2 2 | 18 2 1 1 | 66 167 | 45222 | -0.073912 |
| 2 2 3 2 | 18 2 1 1 | 97 167 | 45253 | -0.082209 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9580
Printed all single excitations greater than 0.191036
Printed all double excitations greater than 0.059204
*******************************************************************************
--------------------------
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 0.3039455877 8.2707801670
2 0.3094884740 8.4216097733
3 0.5320469505 14.4777339876
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.185211097937056
@@ 4 2 -124.179668211726707
@@ 4 3 -123.957109735188865
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2708 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0365 %
Double Excitation Contribution (+/-): 0.8670 % / 2.0964 %
||T1||/||T2|| : 5.7223
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 | | 0.651879 |
| 2 3 | 2 1 | 81 | | -0.226813 |
| 3 2 | 1 1 | 49 | | 0.651879 |
| 3 2 | 2 1 | 50 | | -0.226813 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.038475 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.034816 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.034816 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.038475 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.197014
Printed all double excitations greater than 0.034429
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4216 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7936 %
Double Excitation Contribution (+/-): 0.8953 % / 2.3111 %
||T1||/||T2|| : 5.4943
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 | | 0.652571 |
| 2 3 | 2 1 | 81 | | -0.227034 |
| 3 2 | 1 1 | 49 | | -0.652571 |
| 3 2 | 2 1 | 50 | | 0.227034 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | -0.044201 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.036873 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | -0.036873 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.044201 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.196768
Printed all double excitations greater than 0.035813
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.4777 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7399 %
Double Excitation Contribution (+/-): 0.7136 % / 1.5465 %
||T1||/||T2|| : 6.5762
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 81 | | -0.487169 |
| 3 2 | 2 1 | 50 | | -0.487169 |
| 4 1 | 1 3 | 33 | | 0.660761 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 21 48 1 2 | 69 103 | (-) 38185 | -0.033396 |
| 2 2 3 2 | 18 2 1 1 | 97 167 | (-) 45253 | -0.033396 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9558
Printed all single excitations greater than 0.197727
Printed all double excitations greater than 0.030067
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 : -124.4891566856814080
Iter. 1: Coupled cluster CCSD energy : -124.4760584744494309
Iter. 2: Coupled cluster CCSD energy : -124.4849011558962104
Iter. 3: Coupled cluster CCSD energy : -124.4897848991363816
Iter. 4: Coupled cluster CCSD energy : -124.4890851977283575
Iter. 5: Coupled cluster CCSD energy : -124.4891661271197734
Iter. 6: Coupled cluster CCSD energy : -124.4891039695901327
Iter. 7: Coupled cluster CCSD energy : -124.4890854288470905
Iter. 8: Coupled cluster CCSD energy : -124.4890816491271437
Iter. 9: Coupled cluster CCSD energy : -124.4890821118194566
Iter. 10: Coupled cluster CCSD energy : -124.4890809327330601
Iter. 11: Coupled cluster CCSD energy : -124.4890809415117019
CCSD energy converged to within 0.10D-07 is -124.489080941512
Final 2-norm of the CC vector function: 9.79605577D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.1183543609
Total RSTAR energy: -124.4891566857
Total CCSD energy: -124.4890809415
+--------------------------------------------+
! 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 0.3291745132 8.9572941500
2 0.3417814624 9.3003466885
3 0.3717146336 10.1148697125
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.159906428341429
@@ 1 2 -124.147299479138681
@@ 1 3 -124.117366307869645
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9573 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5937 %
Double Excitation Contribution : 9.4063 %
||T1||/||T2|| : 3.1034
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 | | 0.629122 |
| 2 2 | 2 1 | 167 | | -0.218735 |
| 3 3 | 1 1 | 197 | | -0.629122 |
| 3 3 | 2 1 | 198 | | 0.218735 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 3 3 | 63 63 | 27894 | 0.078500 |
| 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | -0.070563 |
| 3 3 1 1 | 1 1 3 3 | 63 63 | 41424 | -0.078500 |
| 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | 0.070563 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9537
Printed all single excitations greater than 0.190361
Printed all double excitations greater than 0.061340
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3003 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9996 %
Double Excitation Contribution : 6.0004 %
||T1||/||T2|| : 3.9580
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 | | 0.392466 |
| 1 1 | 2 3 | 112 | | 0.627395 |
| 1 1 | 3 3 | 113 | | -0.260462 |
| 2 2 | 1 1 | 166 | | 0.367934 |
| 3 3 | 1 1 | 197 | | 0.367934 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.057469 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | 6440 | 0.049908 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9445
Printed all single excitations greater than 0.193907
Printed all double excitations greater than 0.048992
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.1149 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2555 %
Double Excitation Contribution : 9.7445 %
||T1||/||T2|| : 3.0434
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 | | -0.535900 |
| 1 1 | 2 3 | 112 | | 0.615780 |
| 2 2 | 1 1 | 166 | | -0.295817 |
| 3 3 | 1 1 | 197 | | -0.295817 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 3 3 | 63 63 | 27894 | -0.072505 |
| 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | 0.119431 |
| 3 3 1 1 | 1 1 3 3 | 63 63 | 41424 | -0.072505 |
| 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | 0.119431 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9383
Printed all single excitations greater than 0.190006
Printed all double excitations greater than 0.062432
--------------------------
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 0.2939883493 7.9998299266
2 0.3136495951 8.5348396408
3 0.3245371940 8.8311062768
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.195092592191529
@@ 1 2 -124.175431346367461
@@ 1 3 -124.164543747493610
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9998 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0101 %
Double Excitation Contribution (+/-): 0.1961 % / 0.7939 %
||T1||/||T2|| : 10.0008
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 | | 0.562627 |
| 1 1 | 2 3 | 112 | | 0.605153 |
| 1 1 | 3 3 | 113 | | -0.515129 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.020092 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.199008
Printed all double excitations greater than 0.019899
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5348 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6696 %
Double Excitation Contribution (+/-): 0.9348 % / 1.3955 %
||T1||/||T2|| : 6.4739
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 | | 0.648083 |
| 2 2 | 2 1 | 167 | | -0.224302 |
| 3 3 | 1 1 | 197 | | 0.648083 |
| 3 3 | 2 1 | 198 | | -0.224303 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.038201 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.197656
Printed all double excitations greater than 0.030531
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.8311 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5473 %
Double Excitation Contribution (+/-): 0.6788 % / 1.7740 %
||T1||/||T2|| : 6.3064
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 | | 0.652027 |
| 2 2 | 2 1 | 167 | | -0.224601 |
| 3 3 | 1 1 | 197 | | -0.652027 |
| 3 3 | 2 1 | 198 | | 0.224601 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | (-) 19472 | -0.045725 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.197532
Printed all double excitations greater than 0.031322
*******************************************************************************
--------------------------
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 0.2218807973 6.0376836240
2 0.4151799612 11.2976214415
3 0.4378373665 11.9141608019
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.267200144216659
@@ 2 2 -124.073900980275425
@@ 2 3 -124.051243574989357
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0377 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2424 %
Double Excitation Contribution : 5.7576 %
||T1||/||T2|| : 4.0458
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 | | 0.901716 |
| 2 1 | 2 3 | 64 | | -0.299323 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.052562 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.095109 |
| 2 1 1 1 | 22 32 3 2 | 84 87 | 14188 | -0.052758 |
| 4 3 1 1 | 15 18 2 2 | 31 49 | 42539 | 0.052758 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9592
Printed all single excitations greater than 0.194157
Printed all double excitations greater than 0.047990
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2976 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8459 %
Double Excitation Contribution : 8.1541 %
||T1||/||T2|| : 3.3562
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 | | 0.205466 |
| 2 1 | 1 3 | 63 | | 0.336877 |
| 2 1 | 2 3 | 64 | | 0.845488 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.151782 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.093710 |
| 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.080267 |
| 1 1 2 1 | 53 33 1 2 | 146 88 | 14414 | 0.069345 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9558
Printed all single excitations greater than 0.191673
Printed all double excitations greater than 0.057111
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.9142 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9014 %
Double Excitation Contribution : 10.0986 %
||T1||/||T2|| : 2.9837
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 | | 0.406594 |
| 1 2 | 2 1 | 95 | | 0.396820 |
| 1 2 | 3 1 | 96 | | -0.208821 |
| 2 1 | 1 2 | 32 | | -0.655356 |
| 2 1 | 2 2 | 33 | | 0.214548 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.083281 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.084807 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.090176 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9296
Printed all single excitations greater than 0.189633
Printed all double excitations greater than 0.063557
*******************************************************************************
--------------------------
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 0.1207989492 3.2871066179
2 0.3984115929 10.8413309272
3 0.4166149536 11.3366695703
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.368281992346908
@@ 2 2 -124.090669348643516
@@ 2 3 -124.072465987899790
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2871 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4427 %
Double Excitation Contribution (+/-): 0.0814 % / 0.4759 %
||T1||/||T2|| : 13.3584
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 | | 0.896402 |
| 2 1 | 2 3 | 64 | | -0.412340 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.021597 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.022737 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.199442
Printed all double excitations greater than 0.014930
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8413 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8264 %
Double Excitation Contribution (+/-): 0.4683 % / 1.7053 %
||T1||/||T2|| : 6.7086
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 | | -0.753209 |
| 2 1 | 2 2 | 33 | | 0.292795 |
| 2 1 | 1 3 | 63 | | 0.259977 |
| 2 1 | 2 3 | 64 | | 0.454765 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 5 44 1 1 | 98 44 | (-) 7150 | -0.041903 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.033758 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.197814
Printed all double excitations greater than 0.029487
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.3367 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0844 %
Double Excitation Contribution (+/-): 0.2549 % / 1.6607 %
||T1||/||T2|| : 7.1557
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 | | 0.441645 |
| 2 1 | 1 3 | 63 | | 0.328465 |
| 2 1 | 2 3 | 64 | | 0.743650 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.041834 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.033074 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9267
Printed all single excitations greater than 0.198075
Printed all double excitations greater than 0.027681
*******************************************************************************
--------------------------
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 0.2218807973 6.0376836240
2 0.4151799612 11.2976214415
3 0.4378373665 11.9141608019
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.267200144216659
@@ 3 2 -124.073900980275411
@@ 3 3 -124.051243574989343
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0377 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2424 %
Double Excitation Contribution : 5.7576 %
||T1||/||T2|| : 4.0458
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 | | 0.901716 |
| 3 1 | 2 3 | 64 | | -0.299323 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.052562 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.095109 |
| 3 1 1 1 | 22 32 3 2 | 84 87 | 14188 | 0.052758 |
| 4 2 1 1 | 15 18 2 2 | 31 49 | 42539 | 0.052758 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9592
Printed all single excitations greater than 0.194157
Printed all double excitations greater than 0.047990
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2976 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8459 %
Double Excitation Contribution : 8.1541 %
||T1||/||T2|| : 3.3562
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 | | 0.205466 |
| 3 1 | 1 3 | 63 | | 0.336877 |
| 3 1 | 2 3 | 64 | | 0.845488 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.151782 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.093710 |
| 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.080267 |
| 1 1 3 1 | 37 33 1 2 | 146 88 | 14414 | 0.069345 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9558
Printed all single excitations greater than 0.191673
Printed all double excitations greater than 0.057111
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.9142 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9014 %
Double Excitation Contribution : 10.0986 %
||T1||/||T2|| : 2.9837
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 | | 0.406594 |
| 1 3 | 2 1 | 111 | | 0.396820 |
| 1 3 | 3 1 | 112 | | -0.208821 |
| 3 1 | 1 2 | 32 | | -0.655356 |
| 3 1 | 2 2 | 33 | | 0.214548 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.083281 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.084807 |
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.090176 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9296
Printed all single excitations greater than 0.189633
Printed all double excitations greater than 0.063557
*******************************************************************************
--------------------------
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 0.1207989492 3.2871066179
2 0.3984115929 10.8413309272
3 0.4166149536 11.3366695703
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.368281992346894
@@ 3 2 -124.090669348643516
@@ 3 3 -124.072465987899790
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2871 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4427 %
Double Excitation Contribution (+/-): 0.0814 % / 0.4759 %
||T1||/||T2|| : 13.3584
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 | | 0.896402 |
| 3 1 | 2 3 | 64 | | -0.412340 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.021597 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.022737 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.199442
Printed all double excitations greater than 0.014930
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8413 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8264 %
Double Excitation Contribution (+/-): 0.4683 % / 1.7053 %
||T1||/||T2|| : 6.7086
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 | | -0.753209 |
| 3 1 | 2 2 | 33 | | 0.292795 |
| 3 1 | 1 3 | 63 | | 0.259977 |
| 3 1 | 2 3 | 64 | | 0.454765 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 5 44 1 1 | 98 44 | (-) 7150 | -0.041903 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.033758 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.197814
Printed all double excitations greater than 0.029487
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.3367 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0844 %
Double Excitation Contribution (+/-): 0.2549 % / 1.6607 %
||T1||/||T2|| : 7.1557
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 | | 0.441645 |
| 3 1 | 1 3 | 63 | | 0.328465 |
| 3 1 | 2 3 | 64 | | 0.743650 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.041834 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.033074 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9267
Printed all single excitations greater than 0.198075
Printed all double excitations greater than 0.027681
*******************************************************************************
--------------------------
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 0.3291756453 8.9573249574
2 0.3333994172 9.0722596380
3 0.4162743795 11.3274020779
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.159905296191184
@@ 4 2 -124.155681524267052
@@ 4 3 -124.072806561990319
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9573 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.8595 %
Double Excitation Contribution : 11.1405 %
||T1||/||T2|| : 2.8242
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 | | 0.623066 |
| 2 3 | 2 1 | 81 | | -0.216644 |
| 3 2 | 1 1 | 49 | | 0.623066 |
| 3 2 | 2 1 | 50 | | -0.216644 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.155506 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.069884 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.069884 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9509
Printed all single excitations greater than 0.188531
Printed all double excitations greater than 0.066755
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0723 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8834 %
Double Excitation Contribution : 7.1166 %
||T1||/||T2|| : 3.6127
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 | | 0.638285 |
| 2 3 | 2 1 | 81 | | -0.220128 |
| 3 2 | 1 1 | 49 | | -0.638285 |
| 3 2 | 2 1 | 50 | | 0.220128 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 9 46 1 2 | 9 101 | 37905 | 0.053408 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | 44942 | -0.053408 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9578
Printed all single excitations greater than 0.192752
Printed all double excitations greater than 0.053354
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.3274 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 17.6844 %
Double Excitation Contribution : 82.3156 %
||T1||/||T2|| : 0.4635
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 | | -0.132630 |
| 3 2 | 1 1 | 49 | | -0.132630 |
| 4 1 | 1 3 | 33 | | 0.352769 |
| 4 1 | 2 3 | 34 | | -0.100949 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.748027 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.321994 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.321994 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.084106
Printed all double excitations greater than 0.181456
*******************************************************************************
--------------------------
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 0.3245396294 8.8311725461
2 0.3279922646 8.9251235294
3 0.4036898156 10.9849586749
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.164541312144564
@@ 4 2 -124.161088676929481
@@ 4 3 -124.085391125876114
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8312 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5474 %
Double Excitation Contribution (+/-): 0.6790 % / 1.7736 %
||T1||/||T2|| : 6.3066
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 | | 0.652026 |
| 2 3 | 2 1 | 81 | | -0.224599 |
| 3 2 | 1 1 | 49 | | 0.652026 |
| 3 2 | 2 1 | 50 | | -0.224599 |
+-----------------------------------------------------------------------------+
| 4 2 2 1 | 2 1 1 3 | 95 63 | (-) 10263 | -0.008616 |
| 4 2 2 1 | 3 1 1 3 | 96 63 | (-) 10264 | 0.011384 |
| 4 2 2 1 | 4 1 1 3 | 97 63 | (-) 10265 | 0.011882 |
| 4 2 2 1 | 9 1 1 3 | 102 63 | (-) 10270 | 0.007734 |
| 1 2 3 1 | 43 1 1 1 | 152 1 | (-) 152 | -0.006406 |
| 1 2 3 1 | 40 1 1 3 | 149 63 | (-) 10317 | 0.012339 |
| 1 2 3 1 | 41 1 1 3 | 150 63 | (-) 10318 | -0.007975 |
| 3 1 1 2 | 1 1 3 1 | 63 94 | (-) 15315 | -0.012339 |
| 3 1 1 2 | 1 2 3 1 | 63 95 | (-) 15479 | 0.007975 |
| 3 1 1 2 | 1 4 1 1 | 1 97 | (-) 15745 | 0.006406 |
| 3 1 1 2 | 1 18 3 1 | 63 111 | (-) 18103 | 0.008616 |
| 3 1 1 2 | 1 19 3 1 | 63 112 | (-) 18267 | -0.011384 |
| 3 1 1 2 | 1 20 3 1 | 63 113 | (-) 18431 | 0.011882 |
| 3 1 1 2 | 1 25 3 1 | 63 118 | (-) 19251 | 0.007734 |
| 4 1 1 1 | 9 45 1 2 | 9 100 | (-) 37795 | 0.006382 |
| 4 1 1 1 | 11 45 1 2 | 11 100 | (-) 37797 | -0.008683 |
| 4 1 1 1 | 16 45 1 2 | 16 100 | (-) 37802 | 0.006469 |
| 4 1 1 1 | 7 46 1 2 | 7 101 | (+) 37903 | 0.015658 |
| 4 1 1 1 | 7 46 1 2 | 7 101 | (-) 37903 | -0.017707 |
| 4 1 1 1 | 8 46 1 2 | 8 101 | (+) 37904 | 0.016197 |
| 4 1 1 1 | 8 46 1 2 | 8 101 | (-) 37904 | -0.013714 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | (+) 37905 | -0.030024 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | (-) 37905 | 0.027680 |
| 4 1 1 1 | 10 46 1 2 | 10 101 | (-) 37906 | -0.007939 |
| 4 1 1 1 | 11 46 1 2 | 11 101 | (+) 37907 | 0.011362 |
| 4 1 1 1 | 11 46 1 2 | 11 101 | (-) 37907 | -0.014326 |
| 4 1 1 1 | 12 46 1 2 | 12 101 | (-) 37908 | 0.007266 |
| 4 1 1 1 | 14 46 1 2 | 14 101 | (+) 37910 | 0.011779 |
| 4 1 1 1 | 14 46 1 2 | 14 101 | (-) 37910 | -0.013772 |
| 4 1 1 1 | 3 46 2 2 | 19 101 | (-) 37915 | -0.006718 |
| 4 1 1 1 | 14 48 1 2 | 14 103 | (+) 38130 | -0.010140 |
| 4 1 1 1 | 14 48 1 2 | 14 103 | (-) 38130 | 0.013133 |
| 4 1 1 1 | 16 48 1 2 | 16 103 | (+) 38132 | 0.011285 |
| 4 1 1 1 | 16 48 1 2 | 16 103 | (-) 38132 | -0.009398 |
| 4 1 1 1 | 3 48 2 2 | 19 103 | (-) 38135 | -0.008479 |
| 4 1 1 1 | 12 52 2 2 | 28 107 | (-) 38584 | -0.006849 |
| 4 1 1 1 | 6 54 1 3 | 6 164 | (-) 44832 | 0.006382 |
| 4 1 1 1 | 8 54 1 3 | 8 164 | (-) 44834 | -0.008683 |
| 4 1 1 1 | 13 54 1 3 | 13 164 | (-) 44839 | 0.006469 |
| 4 1 1 1 | 4 55 1 3 | 4 165 | (+) 44940 | 0.015658 |
| 4 1 1 1 | 4 55 1 3 | 4 165 | (-) 44940 | -0.017707 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | (+) 44941 | 0.016197 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | (-) 44941 | -0.013714 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | (+) 44942 | -0.030024 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | (-) 44942 | 0.027680 |
| 4 1 1 1 | 7 55 1 3 | 7 165 | (-) 44943 | 0.007939 |
| 4 1 1 1 | 8 55 1 3 | 8 165 | (+) 44944 | 0.011362 |
| 4 1 1 1 | 8 55 1 3 | 8 165 | (-) 44944 | -0.014326 |
| 4 1 1 1 | 9 55 1 3 | 9 165 | (-) 44945 | 0.007266 |
| 4 1 1 1 | 11 55 1 3 | 11 165 | (+) 44947 | 0.011779 |
| 4 1 1 1 | 11 55 1 3 | 11 165 | (-) 44947 | -0.013772 |
| 4 1 1 1 | 16 55 1 3 | 16 165 | (-) 44952 | -0.006718 |
| 3 1 2 1 | 15 45 1 2 | 63 100 | (-) 37849 | 0.007441 |
| 3 1 2 1 | 16 45 1 2 | 64 100 | (+) 37850 | 0.013032 |
| 3 1 2 1 | 16 45 1 2 | 64 100 | (-) 37850 | -0.018776 |
| 3 1 2 1 | 21 45 1 2 | 69 100 | (+) 37855 | -0.012672 |
| 3 1 2 1 | 21 45 1 2 | 69 100 | (-) 37855 | 0.016369 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.025234 |
| 3 1 2 1 | 15 46 1 2 | 63 101 | (-) 37959 | -0.008000 |
| 3 1 2 1 | 16 46 1 2 | 64 101 | (-) 37960 | 0.017305 |
| 3 1 2 1 | 18 46 1 2 | 66 101 | (-) 37962 | -0.017481 |
| 3 1 2 1 | 19 46 1 2 | 67 101 | (-) 37963 | -0.010993 |
| 3 1 2 1 | 23 46 1 2 | 71 101 | (-) 37967 | 0.006482 |
| 3 1 2 1 | 25 46 1 2 | 73 101 | (-) 37969 | -0.007568 |
| 3 1 2 1 | 23 47 1 2 | 71 102 | (-) 38077 | 0.008231 |
| 3 1 2 1 | 28 47 1 2 | 76 102 | (-) 38082 | -0.006697 |
| 3 1 2 1 | 21 48 1 2 | 69 103 | (-) 38185 | -0.008887 |
| 3 1 2 1 | 12 54 1 3 | 60 164 | (-) 44886 | 0.007441 |
| 3 1 2 1 | 13 54 1 3 | 61 164 | (+) 44887 | 0.013032 |
| 3 1 2 1 | 13 54 1 3 | 61 164 | (-) 44887 | -0.018776 |
| 3 1 2 1 | 18 54 1 3 | 66 164 | (+) 44892 | -0.012672 |
| 3 1 2 1 | 18 54 1 3 | 66 164 | (-) 44892 | 0.016369 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.020494 |
| 3 1 2 1 | 12 55 1 3 | 60 165 | (-) 44996 | -0.007214 |
| 3 1 2 1 | 13 55 1 3 | 61 165 | (-) 44997 | 0.013894 |
| 3 1 2 1 | 15 55 1 3 | 63 165 | (-) 44999 | -0.012755 |
| 3 1 2 1 | 16 55 1 3 | 64 165 | (-) 45000 | -0.008870 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.020494 |
| 2 1 3 1 | 15 46 1 2 | 94 101 | (-) 37990 | -0.007214 |
| 2 1 3 1 | 16 46 1 2 | 95 101 | (+) 37991 | -0.009662 |
| 2 1 3 1 | 16 46 1 2 | 95 101 | (-) 37991 | 0.013894 |
| 2 1 3 1 | 18 46 1 2 | 97 101 | (+) 37993 | 0.009901 |
| 2 1 3 1 | 18 46 1 2 | 97 101 | (-) 37993 | -0.012755 |
| 2 1 3 1 | 19 46 1 2 | 98 101 | (+) 37994 | 0.007007 |
| 2 1 3 1 | 19 46 1 2 | 98 101 | (-) 37994 | -0.008870 |
| 2 1 3 1 | 21 48 1 2 | 100 103 | (-) 38216 | -0.007859 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.025234 |
| 2 1 3 1 | 12 55 1 3 | 91 165 | (-) 45027 | -0.008000 |
| 2 1 3 1 | 13 55 1 3 | 92 165 | (-) 45028 | 0.017305 |
| 2 1 3 1 | 15 55 1 3 | 94 165 | (-) 45030 | -0.017481 |
| 2 1 3 1 | 16 55 1 3 | 95 165 | (-) 45031 | -0.010993 |
| 2 1 3 1 | 20 55 1 3 | 99 165 | (-) 45035 | 0.006482 |
| 2 1 3 1 | 22 55 1 3 | 101 165 | (-) 45037 | -0.007568 |
| 4 2 1 2 | 11 2 1 1 | 11 167 | (+) 45167 | -0.010140 |
| 4 2 1 2 | 11 2 1 1 | 11 167 | (-) 45167 | 0.013133 |
| 4 2 1 2 | 13 2 1 1 | 13 167 | (+) 45169 | 0.011285 |
| 4 2 1 2 | 13 2 1 1 | 13 167 | (-) 45169 | -0.009398 |
| 4 2 1 2 | 16 2 1 1 | 16 167 | (-) 45172 | -0.008479 |
| 4 2 1 2 | 9 6 2 1 | 25 171 | (-) 45621 | -0.006849 |
| 3 2 2 2 | 20 1 1 1 | 68 166 | (-) 45114 | 0.008231 |
| 3 2 2 2 | 25 1 1 1 | 73 166 | (-) 45119 | -0.006697 |
| 3 2 2 2 | 18 2 1 1 | 66 167 | (-) 45222 | -0.007859 |
| 3 2 2 2 | 25 4 1 1 | 73 169 | (+) 45449 | 0.009662 |
| 2 2 3 2 | 18 2 1 1 | 97 167 | (-) 45253 | -0.008887 |
| 2 2 3 2 | 8 8 1 1 | 87 173 | (+) 45903 | -0.009901 |
| 2 2 3 2 | 15 10 1 1 | 94 175 | (+) 46130 | -0.007007 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.197532
Printed all double excitations greater than 0.006264
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9251 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9625 %
Double Excitation Contribution (+/-): 0.7145 % / 3.3230 %
||T1||/||T2|| : 4.8752
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 | | 0.648598 |
| 2 3 | 2 1 | 81 | | -0.224018 |
| 3 2 | 1 1 | 49 | | -0.648598 |
| 3 2 | 2 1 | 50 | | 0.224018 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.093910 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.043418 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.043418 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.195921
Printed all double excitations greater than 0.040187
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.9850 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.9026 %
Double Excitation Contribution (+/-): 1.8874 % / 78.2100 %
||T1||/||T2|| : 0.4985
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 | | 0.297077 |
| 2 3 | 2 1 | 81 | | -0.091016 |
| 3 2 | 1 1 | 49 | | -0.297077 |
| 3 2 | 2 1 | 50 | | 0.091016 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | -0.717923 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.325020 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.325020 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9590
Printed all single excitations greater than 0.089225
Printed all double excitations greater than 0.178994
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 : -124.4890809415117019
Iter. 1: Coupled cluster CC3 energy : -124.5055362744868575
Iter. 2: Coupled cluster CC3 energy : -124.5046911526542459
Iter. 3: Coupled cluster CC3 energy : -124.5054863144257098
Iter. 4: Coupled cluster CC3 energy : -124.5058556518904993
Iter. 5: Coupled cluster CC3 energy : -124.5058228628969346
Iter. 6: Coupled cluster CC3 energy : -124.5058022391739314
Iter. 7: Coupled cluster CC3 energy : -124.5058085843680971
Iter. 8: Coupled cluster CC3 energy : -124.5058071066836902
Iter. 9: Coupled cluster CC3 energy : -124.5058069989209457
Iter. 10: Coupled cluster CC3 energy : -124.5058070393423861
Iter. 11: Coupled cluster CC3 energy : -124.5058069947935593
Iter. 12: Coupled cluster CC3 energy : -124.5058069770660722
Iter. 13: Coupled cluster CC3 energy : -124.5058069700008900
CC3 energy converged to within 0.10D-07 is -124.505806970001
Final 2-norm of the CC vector function: 1.09117392D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.1183543609
Total RSTAR energy: -124.4890809415
Total CC3 energy: -124.5058069700
+--------------------------------------------+
! 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= 0.371715
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3151104687 8.5745920313
2 0.3261766158 8.8757172138
3 0.3613043265 9.8315908464
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.190696501340440
@@ 1 2 -124.179630354164644
@@ 1 3 -124.144502643453592
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5746 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.6766 %
Double Excitation Contribution : 15.3234 %
||T1||/||T2|| : 2.3507
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 | | 0.604445 |
| 2 2 | 2 1 | 167 | | -0.221697 |
| 3 3 | 1 1 | 197 | | -0.604445 |
| 3 3 | 2 1 | 198 | | 0.221697 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.093209 |
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | 0.093209 |
| 2 2 1 1 | 1 1 3 3 | 63 63 | 27894 | 0.096031 |
| 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | -0.084087 |
| 3 3 1 1 | 1 1 3 3 | 63 63 | 41424 | -0.096031 |
| 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | 0.084087 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9375
Printed all single excitations greater than 0.184040
Printed all double excitations greater than 0.078290
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8757 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.7031 %
Double Excitation Contribution : 11.2969 %
||T1||/||T2|| : 2.8021
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 | | 0.425982 |
| 1 1 | 2 3 | 112 | | 0.489814 |
| 1 1 | 3 3 | 113 | | -0.236407 |
| 2 2 | 1 1 | 166 | | 0.411906 |
| 3 3 | 1 1 | 197 | | 0.411906 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.067405 |
| 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | -0.118618 |
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.067405 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9164
Printed all single excitations greater than 0.188365
Printed all double excitations greater than 0.067222
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.8316 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.9539 %
Double Excitation Contribution : 14.0461 %
||T1||/||T2|| : 2.4737
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 | | -0.303171 |
| 1 1 | 2 3 | 112 | | 0.766104 |
| 2 2 | 1 1 | 166 | | -0.239097 |
| 3 3 | 1 1 | 197 | | -0.239097 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.081615 |
| 2 2 1 1 | 1 1 3 3 | 63 63 | 27894 | -0.105317 |
| 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | 0.140290 |
| 3 3 1 1 | 1 1 3 3 | 63 63 | 41424 | -0.105317 |
| 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | 0.140290 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9281
Printed all single excitations greater than 0.185423
Printed all double excitations greater than 0.074956
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= 0.361304
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.315201 8.577065
2 0.326313 8.879416
3 0.361371 9.833418
Converged root to diff. -0.000067 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -124.144435493193001
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5771 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.7159 %
Double Excitation Contribution : 15.2841 %
||T1||/||T2|| : 2.3543
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 | | 0.604600 |
| 2 2 | 2 1 | 167 | | -0.221715 |
| 3 3 | 1 1 | 197 | | -0.604600 |
| 3 3 | 2 1 | 198 | | 0.221715 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.092936 |
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | 0.092936 |
| 2 2 1 1 | 1 1 3 3 | 63 63 | 27894 | 0.095966 |
| 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | -0.084045 |
| 3 3 1 1 | 1 1 3 3 | 63 63 | 41424 | -0.095966 |
| 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | 0.084045 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9377
Printed all single excitations greater than 0.184082
Printed all double excitations greater than 0.078190
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8794 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.7514 %
Double Excitation Contribution : 11.2486 %
||T1||/||T2|| : 2.8089
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 | | 0.425668 |
| 1 1 | 2 3 | 112 | | 0.490570 |
| 1 1 | 3 3 | 113 | | -0.236507 |
| 2 2 | 1 1 | 166 | | 0.411915 |
| 3 3 | 1 1 | 197 | | 0.411915 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.067128 |
| 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | -0.117997 |
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.067128 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9166
Printed all single excitations greater than 0.188416
Printed all double excitations greater than 0.067078
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.8334 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.9694 %
Double Excitation Contribution : 14.0306 %
||T1||/||T2|| : 2.4753
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 | | -0.303865 |
| 1 1 | 2 3 | 112 | | 0.765375 |
| 2 2 | 1 1 | 166 | | -0.239917 |
| 3 3 | 1 1 | 197 | | -0.239917 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.081498 |
| 2 2 1 1 | 1 1 3 3 | 63 63 | 27894 | -0.105245 |
| 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | 0.140239 |
| 3 3 1 1 | 1 1 3 3 | 63 63 | 41424 | -0.105245 |
| 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | 0.140239 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9281
Printed all single excitations greater than 0.185439
Printed all double excitations greater than 0.074915
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= 0.326313
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.315512 8.585522
2 0.326760 8.891585
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= 0.326760
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.315507 8.585383
2 0.326756 8.891492
Converged root to diff. 0.000003 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -124.179050652086261
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5854 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.8581 %
Double Excitation Contribution : 15.1419 %
||T1||/||T2|| : 2.3673
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 | | 0.605186 |
| 2 2 | 2 1 | 167 | | -0.221700 |
| 3 3 | 1 1 | 197 | | -0.605186 |
| 3 3 | 2 1 | 198 | | 0.221700 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.092097 |
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | 0.092097 |
| 2 2 1 1 | 1 1 3 3 | 63 63 | 27894 | 0.095531 |
| 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | -0.083719 |
| 3 3 1 1 | 1 1 3 3 | 63 63 | 41424 | -0.095531 |
| 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | 0.083719 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9381
Printed all single excitations greater than 0.184237
Printed all double excitations greater than 0.077825
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8915 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.9168 %
Double Excitation Contribution : 11.0832 %
||T1||/||T2|| : 2.8324
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 | | 0.425163 |
| 1 1 | 2 3 | 112 | | 0.493098 |
| 1 1 | 3 3 | 113 | | -0.236851 |
| 2 2 | 1 1 | 166 | | 0.411743 |
| 3 3 | 1 1 | 197 | | 0.411743 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | -0.115967 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9124
Printed all single excitations greater than 0.188591
Printed all double excitations greater than 0.066583
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.315507
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.315608 8.588122
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.315608
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.315607 8.588117
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -124.190199479759997
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5881 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.9084 %
Double Excitation Contribution : 15.0916 %
||T1||/||T2|| : 2.3720
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 | | 0.605389 |
| 2 2 | 2 1 | 167 | | -0.221714 |
| 3 3 | 1 1 | 197 | | -0.605389 |
| 3 3 | 2 1 | 198 | | 0.221714 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.091825 |
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | 0.091825 |
| 2 2 1 1 | 1 1 3 3 | 63 63 | 27894 | 0.095314 |
| 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | -0.083547 |
| 3 3 1 1 | 1 1 3 3 | 63 63 | 41424 | -0.095314 |
| 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | 0.083547 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9382
Printed all single excitations greater than 0.184292
Printed all double excitations greater than 0.077696
--------------------------
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= 0.324537
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2880724758 7.8388508194
2 0.3048865097 8.2963839554
3 0.3135726730 8.5327464831
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.217734494196279
@@ 1 2 -124.200920460317462
@@ 1 3 -124.192234296986214
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8389 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5948 %
Double Excitation Contribution (+/-): 0.3028 % / 1.1024 %
||T1||/||T2|| : 8.3765
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 | | 0.569094 |
| 1 1 | 2 3 | 112 | | 0.608304 |
| 1 1 | 3 3 | 113 | | -0.503599 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 58 56 | (-) 1709 | -0.010311 |
| 1 1 1 1 | 8 1 2 2 | 63 56 | (-) 2009 | 0.007092 |
| 1 1 1 1 | 3 1 3 2 | 113 56 | (+) 6384 | 0.006838 |
| 1 1 1 1 | 3 1 3 2 | 113 56 | (-) 6384 | 0.008384 |
| 1 1 1 1 | 5 1 3 2 | 115 56 | (+) 6611 | -0.007844 |
| 1 1 1 1 | 3 2 2 2 | 58 57 | (-) 1710 | -0.006950 |
| 1 1 1 1 | 8 2 2 2 | 63 57 | (-) 2010 | 0.006733 |
| 1 1 1 1 | 1 2 3 2 | 111 57 | (-) 6162 | -0.008067 |
| 1 1 1 1 | 2 2 3 2 | 112 57 | (-) 6273 | -0.007937 |
| 1 1 1 1 | 3 2 3 2 | 113 57 | (+) 6385 | 0.009195 |
| 1 1 1 1 | 3 2 3 2 | 113 57 | (-) 6385 | 0.009983 |
| 1 1 1 1 | 5 2 3 2 | 115 57 | (+) 6612 | -0.006652 |
| 1 1 1 1 | 8 2 3 2 | 118 57 | (+) 6960 | -0.005487 |
| 1 1 1 1 | 1 3 3 2 | 111 58 | (-) 6163 | 0.006817 |
| 1 1 1 1 | 2 3 3 2 | 112 58 | (-) 6274 | 0.004745 |
| 1 1 1 1 | 3 3 3 2 | 113 58 | (-) 6386 | -0.008706 |
| 1 1 1 1 | 1 5 3 2 | 111 60 | (-) 6165 | -0.007072 |
| 1 1 1 1 | 2 5 3 2 | 112 60 | (-) 6276 | -0.005003 |
| 1 1 1 1 | 8 5 3 2 | 118 60 | (+) 6963 | -0.004859 |
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.021567 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.015815 |
| 1 1 1 1 | 6 1 3 3 | 116 111 | (-) 6781 | 0.009223 |
| 1 1 1 1 | 7 1 3 3 | 117 111 | (-) 6897 | 0.013870 |
| 1 1 1 1 | 8 1 3 3 | 118 111 | (-) 7014 | -0.006765 |
| 1 1 1 1 | 11 1 3 3 | 121 111 | (-) 7371 | 0.007130 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | 0.019352 |
| 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | 0.009345 |
| 1 1 1 1 | 7 2 3 3 | 117 112 | (-) 6898 | 0.011135 |
| 1 1 1 1 | 11 2 3 3 | 121 112 | (-) 7372 | 0.007195 |
| 1 1 1 1 | 5 3 3 3 | 115 113 | (-) 6668 | -0.009009 |
| 1 1 1 1 | 13 3 3 3 | 123 113 | (-) 7616 | -0.008092 |
| 2 1 2 1 | 1 1 1 2 | 166 56 | (+) 13751 | 0.009040 |
| 2 1 2 1 | 1 1 1 2 | 166 56 | (-) 13751 | 0.011567 |
| 2 1 2 1 | 2 1 1 2 | 167 56 | (-) 13917 | -0.005314 |
| 2 1 2 1 | 1 2 1 2 | 166 57 | (+) 13752 | 0.009203 |
| 2 1 2 1 | 1 2 1 2 | 166 57 | (-) 13752 | 0.013680 |
| 2 1 2 1 | 2 2 1 2 | 167 57 | (-) 13918 | -0.006285 |
| 2 1 2 1 | 3 2 1 2 | 168 57 | (-) 14085 | 0.005431 |
| 2 1 2 1 | 1 3 1 2 | 166 58 | (+) 13753 | -0.006252 |
| 2 1 2 1 | 1 3 1 2 | 166 58 | (-) 13753 | -0.011164 |
| 2 1 2 1 | 1 1 1 3 | 166 111 | (+) 13806 | 0.010184 |
| 2 1 2 1 | 1 1 1 3 | 166 111 | (-) 13806 | 0.011255 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | (+) 13972 | -0.007892 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | -0.010440 |
| 2 1 2 1 | 4 1 1 3 | 169 111 | (-) 14307 | 0.005595 |
| 2 1 2 1 | 1 2 1 3 | 166 112 | (+) 13807 | 0.010806 |
| 2 1 2 1 | 1 2 1 3 | 166 112 | (-) 13807 | 0.012548 |
| 2 1 2 1 | 2 2 1 3 | 167 112 | (+) 13973 | -0.006925 |
| 2 1 2 1 | 2 2 1 3 | 167 112 | (-) 13973 | -0.010377 |
| 2 1 2 1 | 4 2 1 3 | 169 112 | (-) 14308 | 0.005256 |
| 2 1 2 1 | 1 3 1 3 | 166 113 | (+) 13808 | -0.007649 |
| 2 1 2 1 | 1 3 1 3 | 166 113 | (-) 13808 | -0.005157 |
| 2 1 2 1 | 1 5 1 3 | 166 115 | (+) 13810 | 0.008690 |
| 2 1 2 1 | 1 5 1 3 | 166 115 | (-) 13810 | 0.007498 |
| 3 1 3 1 | 1 1 1 2 | 197 56 | (+) 19362 | 0.009040 |
| 3 1 3 1 | 1 1 1 2 | 197 56 | (-) 19362 | 0.011567 |
| 3 1 3 1 | 2 1 1 2 | 198 56 | (-) 19559 | -0.005314 |
| 3 1 3 1 | 1 2 1 2 | 197 57 | (+) 19363 | 0.009203 |
| 3 1 3 1 | 1 2 1 2 | 197 57 | (-) 19363 | 0.013680 |
| 3 1 3 1 | 2 2 1 2 | 198 57 | (-) 19560 | -0.006285 |
| 3 1 3 1 | 3 2 1 2 | 199 57 | (-) 19758 | 0.005431 |
| 3 1 3 1 | 1 3 1 2 | 197 58 | (+) 19364 | -0.006252 |
| 3 1 3 1 | 1 3 1 2 | 197 58 | (-) 19364 | -0.011164 |
| 3 1 3 1 | 1 1 1 3 | 197 111 | (+) 19417 | 0.010184 |
| 3 1 3 1 | 1 1 1 3 | 197 111 | (-) 19417 | 0.011255 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | (+) 19614 | -0.007892 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | -0.010440 |
| 3 1 3 1 | 4 1 1 3 | 200 111 | (-) 20011 | 0.005595 |
| 3 1 3 1 | 1 2 1 3 | 197 112 | (+) 19418 | 0.010806 |
| 3 1 3 1 | 1 2 1 3 | 197 112 | (-) 19418 | 0.012548 |
| 3 1 3 1 | 2 2 1 3 | 198 112 | (+) 19615 | -0.006925 |
| 3 1 3 1 | 2 2 1 3 | 198 112 | (-) 19615 | -0.010377 |
| 3 1 3 1 | 4 2 1 3 | 200 112 | (-) 20012 | 0.005256 |
| 3 1 3 1 | 1 3 1 3 | 197 113 | (+) 19419 | -0.007649 |
| 3 1 3 1 | 1 3 1 3 | 197 113 | (-) 19419 | -0.005157 |
| 3 1 3 1 | 1 5 1 3 | 197 115 | (+) 19421 | 0.008690 |
| 3 1 3 1 | 1 5 1 3 | 197 115 | (-) 19421 | 0.007498 |
| 2 2 1 1 | 1 1 3 2 | 63 32 | (-) 27863 | 0.014772 |
| 2 2 1 1 | 2 1 3 2 | 64 32 | (-) 27926 | -0.006209 |
| 2 2 1 1 | 3 1 3 2 | 65 32 | (-) 27990 | 0.008221 |
| 2 2 1 1 | 6 1 3 2 | 68 32 | (-) 28188 | -0.004998 |
| 2 2 1 1 | 1 2 3 2 | 63 33 | (-) 27864 | -0.009753 |
| 2 2 1 1 | 3 2 3 2 | 65 33 | (-) 27991 | -0.005712 |
| 2 2 1 1 | 3 1 3 3 | 65 63 | (-) 28021 | 0.014296 |
| 2 2 1 1 | 6 1 3 3 | 68 63 | (-) 28219 | -0.007120 |
| 2 2 1 1 | 3 2 3 3 | 65 64 | (-) 28022 | -0.007647 |
| 1 2 2 1 | 1 1 1 3 | 94 63 | (-) 30312 | -0.012624 |
| 1 2 2 1 | 2 1 1 3 | 95 63 | (-) 30406 | -0.012140 |
| 1 2 2 1 | 3 1 1 3 | 96 63 | (-) 30501 | 0.008777 |
| 1 2 2 1 | 1 2 1 3 | 94 64 | (-) 30313 | 0.005685 |
| 1 2 2 1 | 2 2 1 3 | 95 64 | (-) 30407 | 0.006351 |
| 1 2 2 1 | 3 2 1 3 | 96 64 | (-) 30502 | -0.005193 |
| 3 3 1 1 | 1 1 3 2 | 63 32 | (-) 41393 | 0.014772 |
| 3 3 1 1 | 2 1 3 2 | 64 32 | (-) 41456 | -0.006209 |
| 3 3 1 1 | 3 1 3 2 | 65 32 | (-) 41520 | 0.008221 |
| 3 3 1 1 | 6 1 3 2 | 68 32 | (-) 41718 | -0.004998 |
| 3 3 1 1 | 1 2 3 2 | 63 33 | (-) 41394 | -0.009753 |
| 3 3 1 1 | 3 2 3 2 | 65 33 | (-) 41521 | -0.005712 |
| 3 3 1 1 | 3 1 3 3 | 65 63 | (-) 41551 | 0.014296 |
| 3 3 1 1 | 6 1 3 3 | 68 63 | (-) 41749 | -0.007120 |
| 3 3 1 1 | 3 2 3 3 | 65 64 | (-) 41552 | -0.007647 |
| 1 3 3 1 | 1 1 1 3 | 110 63 | (-) 45466 | -0.012624 |
| 1 3 3 1 | 2 1 1 3 | 111 63 | (-) 45576 | -0.012140 |
| 1 3 3 1 | 3 1 1 3 | 112 63 | (-) 45687 | 0.008777 |
| 1 3 3 1 | 1 2 1 3 | 110 64 | (-) 45467 | 0.005685 |
| 1 3 3 1 | 2 2 1 3 | 111 64 | (-) 45577 | 0.006351 |
| 1 3 3 1 | 3 2 1 3 | 112 64 | (-) 45688 | -0.005193 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.198590
Printed all double excitations greater than 0.004742
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2964 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6152 %
Double Excitation Contribution (+/-): 2.0891 % / 2.2957 %
||T1||/||T2|| : 4.6697
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 | | 0.638063 |
| 2 2 | 2 1 | 167 | | -0.230991 |
| 3 3 | 1 1 | 197 | | 0.638063 |
| 3 3 | 2 1 | 198 | | -0.230991 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.075447 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.195566
Printed all double excitations greater than 0.041880
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.5327 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3412 %
Double Excitation Contribution (+/-): 1.2538 % / 3.4051 %
||T1||/||T2|| : 4.5238
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 | | 0.641412 |
| 2 2 | 2 1 | 167 | | -0.231915 |
| 3 3 | 1 1 | 197 | | -0.641412 |
| 3 3 | 2 1 | 198 | | 0.231915 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | (-) 19472 | -0.084396 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.195286
Printed all double excitations greater than 0.043169
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= 0.313573
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.288124 7.840259
2 0.304933 8.297637
3 0.313635 8.534432
Converged root to diff. -0.000062 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -124.192172363024468
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8403 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5962 %
Double Excitation Contribution (+/-): 0.3024 % / 1.1014 %
||T1||/||T2|| : 8.3807
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 | | 0.569091 |
| 1 1 | 2 3 | 112 | | 0.608301 |
| 1 1 | 3 3 | 113 | | -0.503610 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 58 56 | (-) 1709 | -0.010302 |
| 1 1 1 1 | 8 1 2 2 | 63 56 | (-) 2009 | 0.007089 |
| 1 1 1 1 | 3 1 3 2 | 113 56 | (+) 6384 | 0.006834 |
| 1 1 1 1 | 3 1 3 2 | 113 56 | (-) 6384 | 0.008381 |
| 1 1 1 1 | 5 1 3 2 | 115 56 | (+) 6611 | -0.007839 |
| 1 1 1 1 | 3 2 2 2 | 58 57 | (-) 1710 | -0.006944 |
| 1 1 1 1 | 8 2 2 2 | 63 57 | (-) 2010 | 0.006730 |
| 1 1 1 1 | 1 2 3 2 | 111 57 | (-) 6162 | -0.008066 |
| 1 1 1 1 | 2 2 3 2 | 112 57 | (-) 6273 | -0.007932 |
| 1 1 1 1 | 3 2 3 2 | 113 57 | (+) 6385 | 0.009188 |
| 1 1 1 1 | 3 2 3 2 | 113 57 | (-) 6385 | 0.009980 |
| 1 1 1 1 | 5 2 3 2 | 115 57 | (+) 6612 | -0.006647 |
| 1 1 1 1 | 8 2 3 2 | 118 57 | (+) 6960 | -0.005484 |
| 1 1 1 1 | 1 3 3 2 | 111 58 | (-) 6163 | 0.006813 |
| 1 1 1 1 | 2 3 3 2 | 112 58 | (-) 6274 | 0.004743 |
| 1 1 1 1 | 3 3 3 2 | 113 58 | (-) 6386 | -0.008705 |
| 1 1 1 1 | 1 5 3 2 | 111 60 | (-) 6165 | -0.007069 |
| 1 1 1 1 | 2 5 3 2 | 112 60 | (-) 6276 | -0.005002 |
| 1 1 1 1 | 8 5 3 2 | 118 60 | (+) 6963 | -0.004858 |
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.021561 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.015811 |
| 1 1 1 1 | 6 1 3 3 | 116 111 | (-) 6781 | 0.009222 |
| 1 1 1 1 | 7 1 3 3 | 117 111 | (-) 6897 | 0.013868 |
| 1 1 1 1 | 8 1 3 3 | 118 111 | (-) 7014 | -0.006764 |
| 1 1 1 1 | 11 1 3 3 | 121 111 | (-) 7371 | 0.007130 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | 0.019350 |
| 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | 0.009344 |
| 1 1 1 1 | 7 2 3 3 | 117 112 | (-) 6898 | 0.011133 |
| 1 1 1 1 | 11 2 3 3 | 121 112 | (-) 7372 | 0.007194 |
| 1 1 1 1 | 5 3 3 3 | 115 113 | (-) 6668 | -0.009007 |
| 1 1 1 1 | 13 3 3 3 | 123 113 | (-) 7616 | -0.008091 |
| 2 1 2 1 | 1 1 1 2 | 166 56 | (+) 13751 | 0.009024 |
| 2 1 2 1 | 1 1 1 2 | 166 56 | (-) 13751 | 0.011548 |
| 2 1 2 1 | 2 1 1 2 | 167 56 | (-) 13917 | -0.005308 |
| 2 1 2 1 | 1 2 1 2 | 166 57 | (+) 13752 | 0.009187 |
| 2 1 2 1 | 1 2 1 2 | 166 57 | (-) 13752 | 0.013659 |
| 2 1 2 1 | 2 2 1 2 | 167 57 | (-) 13918 | -0.006279 |
| 2 1 2 1 | 3 2 1 2 | 168 57 | (-) 14085 | 0.005426 |
| 2 1 2 1 | 1 3 1 2 | 166 58 | (+) 13753 | -0.006242 |
| 2 1 2 1 | 1 3 1 2 | 166 58 | (-) 13753 | -0.011151 |
| 2 1 2 1 | 1 1 1 3 | 166 111 | (+) 13806 | 0.010177 |
| 2 1 2 1 | 1 1 1 3 | 166 111 | (-) 13806 | 0.011245 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | (+) 13972 | -0.007886 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | -0.010429 |
| 2 1 2 1 | 4 1 1 3 | 169 111 | (-) 14307 | 0.005590 |
| 2 1 2 1 | 1 2 1 3 | 166 112 | (+) 13807 | 0.010800 |
| 2 1 2 1 | 1 2 1 3 | 166 112 | (-) 13807 | 0.012540 |
| 2 1 2 1 | 2 2 1 3 | 167 112 | (+) 13973 | -0.006919 |
| 2 1 2 1 | 2 2 1 3 | 167 112 | (-) 13973 | -0.010368 |
| 2 1 2 1 | 4 2 1 3 | 169 112 | (-) 14308 | 0.005252 |
| 2 1 2 1 | 1 3 1 3 | 166 113 | (+) 13808 | -0.007647 |
| 2 1 2 1 | 1 3 1 3 | 166 113 | (-) 13808 | -0.005157 |
| 2 1 2 1 | 1 5 1 3 | 166 115 | (+) 13810 | 0.008686 |
| 2 1 2 1 | 1 5 1 3 | 166 115 | (-) 13810 | 0.007494 |
| 3 1 3 1 | 1 1 1 2 | 197 56 | (+) 19362 | 0.009024 |
| 3 1 3 1 | 1 1 1 2 | 197 56 | (-) 19362 | 0.011548 |
| 3 1 3 1 | 2 1 1 2 | 198 56 | (-) 19559 | -0.005308 |
| 3 1 3 1 | 1 2 1 2 | 197 57 | (+) 19363 | 0.009187 |
| 3 1 3 1 | 1 2 1 2 | 197 57 | (-) 19363 | 0.013659 |
| 3 1 3 1 | 2 2 1 2 | 198 57 | (-) 19560 | -0.006279 |
| 3 1 3 1 | 3 2 1 2 | 199 57 | (-) 19758 | 0.005426 |
| 3 1 3 1 | 1 3 1 2 | 197 58 | (+) 19364 | -0.006242 |
| 3 1 3 1 | 1 3 1 2 | 197 58 | (-) 19364 | -0.011151 |
| 3 1 3 1 | 1 1 1 3 | 197 111 | (+) 19417 | 0.010177 |
| 3 1 3 1 | 1 1 1 3 | 197 111 | (-) 19417 | 0.011245 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | (+) 19614 | -0.007886 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | -0.010429 |
| 3 1 3 1 | 4 1 1 3 | 200 111 | (-) 20011 | 0.005590 |
| 3 1 3 1 | 1 2 1 3 | 197 112 | (+) 19418 | 0.010800 |
| 3 1 3 1 | 1 2 1 3 | 197 112 | (-) 19418 | 0.012540 |
| 3 1 3 1 | 2 2 1 3 | 198 112 | (+) 19615 | -0.006919 |
| 3 1 3 1 | 2 2 1 3 | 198 112 | (-) 19615 | -0.010368 |
| 3 1 3 1 | 4 2 1 3 | 200 112 | (-) 20012 | 0.005252 |
| 3 1 3 1 | 1 3 1 3 | 197 113 | (+) 19419 | -0.007647 |
| 3 1 3 1 | 1 3 1 3 | 197 113 | (-) 19419 | -0.005157 |
| 3 1 3 1 | 1 5 1 3 | 197 115 | (+) 19421 | 0.008686 |
| 3 1 3 1 | 1 5 1 3 | 197 115 | (-) 19421 | 0.007494 |
| 2 2 1 1 | 1 1 3 2 | 63 32 | (-) 27863 | 0.014761 |
| 2 2 1 1 | 2 1 3 2 | 64 32 | (-) 27926 | -0.006206 |
| 2 2 1 1 | 3 1 3 2 | 65 32 | (-) 27990 | 0.008220 |
| 2 2 1 1 | 6 1 3 2 | 68 32 | (-) 28188 | -0.004998 |
| 2 2 1 1 | 1 2 3 2 | 63 33 | (-) 27864 | -0.009748 |
| 2 2 1 1 | 3 2 3 2 | 65 33 | (-) 27991 | -0.005711 |
| 2 2 1 1 | 3 1 3 3 | 65 63 | (-) 28021 | 0.014293 |
| 2 2 1 1 | 6 1 3 3 | 68 63 | (-) 28219 | -0.007119 |
| 2 2 1 1 | 3 2 3 3 | 65 64 | (-) 28022 | -0.007646 |
| 1 2 2 1 | 1 1 1 3 | 94 63 | (-) 30312 | -0.012615 |
| 1 2 2 1 | 2 1 1 3 | 95 63 | (-) 30406 | -0.012132 |
| 1 2 2 1 | 3 1 1 3 | 96 63 | (-) 30501 | 0.008771 |
| 1 2 2 1 | 1 2 1 3 | 94 64 | (-) 30313 | 0.005683 |
| 1 2 2 1 | 2 2 1 3 | 95 64 | (-) 30407 | 0.006348 |
| 1 2 2 1 | 3 2 1 3 | 96 64 | (-) 30502 | -0.005190 |
| 3 3 1 1 | 1 1 3 2 | 63 32 | (-) 41393 | 0.014761 |
| 3 3 1 1 | 2 1 3 2 | 64 32 | (-) 41456 | -0.006206 |
| 3 3 1 1 | 3 1 3 2 | 65 32 | (-) 41520 | 0.008220 |
| 3 3 1 1 | 6 1 3 2 | 68 32 | (-) 41718 | -0.004998 |
| 3 3 1 1 | 1 2 3 2 | 63 33 | (-) 41394 | -0.009748 |
| 3 3 1 1 | 3 2 3 2 | 65 33 | (-) 41521 | -0.005711 |
| 3 3 1 1 | 3 1 3 3 | 65 63 | (-) 41551 | 0.014293 |
| 3 3 1 1 | 6 1 3 3 | 68 63 | (-) 41749 | -0.007119 |
| 3 3 1 1 | 3 2 3 3 | 65 64 | (-) 41552 | -0.007646 |
| 1 3 3 1 | 1 1 1 3 | 110 63 | (-) 45466 | -0.012615 |
| 1 3 3 1 | 2 1 1 3 | 111 63 | (-) 45576 | -0.012132 |
| 1 3 3 1 | 3 1 1 3 | 112 63 | (-) 45687 | 0.008771 |
| 1 3 3 1 | 1 2 1 3 | 110 64 | (-) 45467 | 0.005683 |
| 1 3 3 1 | 2 2 1 3 | 111 64 | (-) 45577 | 0.006348 |
| 1 3 3 1 | 3 2 1 3 | 112 64 | (-) 45688 | -0.005190 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.198591
Printed all double excitations greater than 0.004739
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2976 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6305 %
Double Excitation Contribution (+/-): 2.0789 % / 2.2907 %
||T1||/||T2|| : 4.6782
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 | | 0.638119 |
| 2 2 | 2 1 | 167 | | -0.231002 |
| 3 3 | 1 1 | 197 | | 0.638119 |
| 3 3 | 2 1 | 198 | | -0.231002 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.075124 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.195582
Printed all double excitations greater than 0.041807
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.5344 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3575 %
Double Excitation Contribution (+/-): 1.2497 % / 3.3929 %
||T1||/||T2|| : 4.5321
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 | | 0.641480 |
| 2 2 | 2 1 | 167 | | -0.231902 |
| 3 3 | 1 1 | 197 | | -0.641480 |
| 3 3 | 2 1 | 198 | | 0.231902 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | (-) 19472 | -0.084073 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.195302
Printed all double excitations greater than 0.043093
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= 0.304933
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.288152 7.841006
2 0.304975 8.298791
Converged root to diff. -0.000042 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -124.200832014802202
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8410 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5962 %
Double Excitation Contribution (+/-): 0.3024 % / 1.1014 %
||T1||/||T2|| : 8.3808
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 | | 0.569092 |
| 1 1 | 2 3 | 112 | | 0.608300 |
| 1 1 | 3 3 | 113 | | -0.503609 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 58 56 | (-) 1709 | -0.010302 |
| 1 1 1 1 | 8 1 2 2 | 63 56 | (-) 2009 | 0.007089 |
| 1 1 1 1 | 3 1 3 2 | 113 56 | (+) 6384 | 0.006834 |
| 1 1 1 1 | 3 1 3 2 | 113 56 | (-) 6384 | 0.008381 |
| 1 1 1 1 | 5 1 3 2 | 115 56 | (+) 6611 | -0.007839 |
| 1 1 1 1 | 3 2 2 2 | 58 57 | (-) 1710 | -0.006944 |
| 1 1 1 1 | 8 2 2 2 | 63 57 | (-) 2010 | 0.006730 |
| 1 1 1 1 | 1 2 3 2 | 111 57 | (-) 6162 | -0.008066 |
| 1 1 1 1 | 2 2 3 2 | 112 57 | (-) 6273 | -0.007932 |
| 1 1 1 1 | 3 2 3 2 | 113 57 | (+) 6385 | 0.009188 |
| 1 1 1 1 | 3 2 3 2 | 113 57 | (-) 6385 | 0.009980 |
| 1 1 1 1 | 5 2 3 2 | 115 57 | (+) 6612 | -0.006647 |
| 1 1 1 1 | 8 2 3 2 | 118 57 | (+) 6960 | -0.005484 |
| 1 1 1 1 | 1 3 3 2 | 111 58 | (-) 6163 | 0.006813 |
| 1 1 1 1 | 2 3 3 2 | 112 58 | (-) 6274 | 0.004743 |
| 1 1 1 1 | 3 3 3 2 | 113 58 | (-) 6386 | -0.008705 |
| 1 1 1 1 | 1 5 3 2 | 111 60 | (-) 6165 | -0.007069 |
| 1 1 1 1 | 2 5 3 2 | 112 60 | (-) 6276 | -0.005002 |
| 1 1 1 1 | 8 5 3 2 | 118 60 | (+) 6963 | -0.004858 |
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.021562 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.015811 |
| 1 1 1 1 | 6 1 3 3 | 116 111 | (-) 6781 | 0.009222 |
| 1 1 1 1 | 7 1 3 3 | 117 111 | (-) 6897 | 0.013868 |
| 1 1 1 1 | 8 1 3 3 | 118 111 | (-) 7014 | -0.006764 |
| 1 1 1 1 | 11 1 3 3 | 121 111 | (-) 7371 | 0.007130 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | 0.019350 |
| 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | 0.009344 |
| 1 1 1 1 | 7 2 3 3 | 117 112 | (-) 6898 | 0.011133 |
| 1 1 1 1 | 11 2 3 3 | 121 112 | (-) 7372 | 0.007194 |
| 1 1 1 1 | 5 3 3 3 | 115 113 | (-) 6668 | -0.009007 |
| 1 1 1 1 | 13 3 3 3 | 123 113 | (-) 7616 | -0.008091 |
| 2 1 2 1 | 1 1 1 2 | 166 56 | (+) 13751 | 0.009024 |
| 2 1 2 1 | 1 1 1 2 | 166 56 | (-) 13751 | 0.011548 |
| 2 1 2 1 | 2 1 1 2 | 167 56 | (-) 13917 | -0.005308 |
| 2 1 2 1 | 1 2 1 2 | 166 57 | (+) 13752 | 0.009188 |
| 2 1 2 1 | 1 2 1 2 | 166 57 | (-) 13752 | 0.013658 |
| 2 1 2 1 | 2 2 1 2 | 167 57 | (-) 13918 | -0.006278 |
| 2 1 2 1 | 3 2 1 2 | 168 57 | (-) 14085 | 0.005426 |
| 2 1 2 1 | 1 3 1 2 | 166 58 | (+) 13753 | -0.006244 |
| 2 1 2 1 | 1 3 1 2 | 166 58 | (-) 13753 | -0.011149 |
| 2 1 2 1 | 1 1 1 3 | 166 111 | (+) 13806 | 0.010176 |
| 2 1 2 1 | 1 1 1 3 | 166 111 | (-) 13806 | 0.011247 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | (+) 13972 | -0.007885 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | -0.010430 |
| 2 1 2 1 | 4 1 1 3 | 169 111 | (-) 14307 | 0.005591 |
| 2 1 2 1 | 1 2 1 3 | 166 112 | (+) 13807 | 0.010798 |
| 2 1 2 1 | 1 2 1 3 | 166 112 | (-) 13807 | 0.012541 |
| 2 1 2 1 | 2 2 1 3 | 167 112 | (+) 13973 | -0.006919 |
| 2 1 2 1 | 2 2 1 3 | 167 112 | (-) 13973 | -0.010369 |
| 2 1 2 1 | 4 2 1 3 | 169 112 | (-) 14308 | 0.005252 |
| 2 1 2 1 | 1 3 1 3 | 166 113 | (+) 13808 | -0.007645 |
| 2 1 2 1 | 1 3 1 3 | 166 113 | (-) 13808 | -0.005159 |
| 2 1 2 1 | 1 5 1 3 | 166 115 | (+) 13810 | 0.008685 |
| 2 1 2 1 | 1 5 1 3 | 166 115 | (-) 13810 | 0.007495 |
| 3 1 3 1 | 1 1 1 2 | 197 56 | (+) 19362 | 0.009024 |
| 3 1 3 1 | 1 1 1 2 | 197 56 | (-) 19362 | 0.011548 |
| 3 1 3 1 | 2 1 1 2 | 198 56 | (-) 19559 | -0.005308 |
| 3 1 3 1 | 1 2 1 2 | 197 57 | (+) 19363 | 0.009188 |
| 3 1 3 1 | 1 2 1 2 | 197 57 | (-) 19363 | 0.013658 |
| 3 1 3 1 | 2 2 1 2 | 198 57 | (-) 19560 | -0.006278 |
| 3 1 3 1 | 3 2 1 2 | 199 57 | (-) 19758 | 0.005426 |
| 3 1 3 1 | 1 3 1 2 | 197 58 | (+) 19364 | -0.006244 |
| 3 1 3 1 | 1 3 1 2 | 197 58 | (-) 19364 | -0.011149 |
| 3 1 3 1 | 1 1 1 3 | 197 111 | (+) 19417 | 0.010176 |
| 3 1 3 1 | 1 1 1 3 | 197 111 | (-) 19417 | 0.011247 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | (+) 19614 | -0.007885 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | -0.010430 |
| 3 1 3 1 | 4 1 1 3 | 200 111 | (-) 20011 | 0.005591 |
| 3 1 3 1 | 1 2 1 3 | 197 112 | (+) 19418 | 0.010798 |
| 3 1 3 1 | 1 2 1 3 | 197 112 | (-) 19418 | 0.012541 |
| 3 1 3 1 | 2 2 1 3 | 198 112 | (+) 19615 | -0.006919 |
| 3 1 3 1 | 2 2 1 3 | 198 112 | (-) 19615 | -0.010369 |
| 3 1 3 1 | 4 2 1 3 | 200 112 | (-) 20012 | 0.005252 |
| 3 1 3 1 | 1 3 1 3 | 197 113 | (+) 19419 | -0.007645 |
| 3 1 3 1 | 1 3 1 3 | 197 113 | (-) 19419 | -0.005159 |
| 3 1 3 1 | 1 5 1 3 | 197 115 | (+) 19421 | 0.008685 |
| 3 1 3 1 | 1 5 1 3 | 197 115 | (-) 19421 | 0.007495 |
| 2 2 1 1 | 1 1 3 2 | 63 32 | (-) 27863 | 0.014761 |
| 2 2 1 1 | 2 1 3 2 | 64 32 | (-) 27926 | -0.006206 |
| 2 2 1 1 | 3 1 3 2 | 65 32 | (-) 27990 | 0.008220 |
| 2 2 1 1 | 6 1 3 2 | 68 32 | (-) 28188 | -0.004998 |
| 2 2 1 1 | 1 2 3 2 | 63 33 | (-) 27864 | -0.009748 |
| 2 2 1 1 | 3 2 3 2 | 65 33 | (-) 27991 | -0.005711 |
| 2 2 1 1 | 3 1 3 3 | 65 63 | (-) 28021 | 0.014293 |
| 2 2 1 1 | 6 1 3 3 | 68 63 | (-) 28219 | -0.007119 |
| 2 2 1 1 | 3 2 3 3 | 65 64 | (-) 28022 | -0.007646 |
| 1 2 2 1 | 1 1 1 3 | 94 63 | (-) 30312 | -0.012615 |
| 1 2 2 1 | 2 1 1 3 | 95 63 | (-) 30406 | -0.012132 |
| 1 2 2 1 | 3 1 1 3 | 96 63 | (-) 30501 | 0.008772 |
| 1 2 2 1 | 1 2 1 3 | 94 64 | (-) 30313 | 0.005682 |
| 1 2 2 1 | 2 2 1 3 | 95 64 | (-) 30407 | 0.006348 |
| 1 2 2 1 | 3 2 1 3 | 96 64 | (-) 30502 | -0.005191 |
| 3 3 1 1 | 1 1 3 2 | 63 32 | (-) 41393 | 0.014761 |
| 3 3 1 1 | 2 1 3 2 | 64 32 | (-) 41456 | -0.006206 |
| 3 3 1 1 | 3 1 3 2 | 65 32 | (-) 41520 | 0.008220 |
| 3 3 1 1 | 6 1 3 2 | 68 32 | (-) 41718 | -0.004998 |
| 3 3 1 1 | 1 2 3 2 | 63 33 | (-) 41394 | -0.009748 |
| 3 3 1 1 | 3 2 3 2 | 65 33 | (-) 41521 | -0.005711 |
| 3 3 1 1 | 3 1 3 3 | 65 63 | (-) 41551 | 0.014293 |
| 3 3 1 1 | 6 1 3 3 | 68 63 | (-) 41749 | -0.007119 |
| 3 3 1 1 | 3 2 3 3 | 65 64 | (-) 41552 | -0.007646 |
| 1 3 3 1 | 1 1 1 3 | 110 63 | (-) 45466 | -0.012615 |
| 1 3 3 1 | 2 1 1 3 | 111 63 | (-) 45576 | -0.012132 |
| 1 3 3 1 | 3 1 1 3 | 112 63 | (-) 45687 | 0.008772 |
| 1 3 3 1 | 1 2 1 3 | 110 64 | (-) 45467 | 0.005682 |
| 1 3 3 1 | 2 2 1 3 | 111 64 | (-) 45577 | 0.006348 |
| 1 3 3 1 | 3 2 1 3 | 112 64 | (-) 45688 | -0.005191 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.198591
Printed all double excitations greater than 0.004739
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2988 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6432 %
Double Excitation Contribution (+/-): 2.0706 % / 2.2863 %
||T1||/||T2|| : 4.6853
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 | | 0.638173 |
| 2 2 | 2 1 | 167 | | -0.230988 |
| 3 3 | 1 1 | 197 | | 0.638173 |
| 3 3 | 2 1 | 198 | | -0.230988 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.074867 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.195595
Printed all double excitations greater than 0.041746
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.288152
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.288260 7.843953
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.288260
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.288260 7.843944
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -124.217547337008725
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8439 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6027 %
Double Excitation Contribution (+/-): 0.3006 % / 1.0968 %
||T1||/||T2|| : 8.4002
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 | | 0.569062 |
| 1 1 | 2 3 | 112 | | 0.608252 |
| 1 1 | 3 3 | 113 | | -0.503745 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 58 56 | (-) 1709 | -0.010290 |
| 1 1 1 1 | 8 1 2 2 | 63 56 | (-) 2009 | 0.007090 |
| 1 1 1 1 | 3 1 3 2 | 113 56 | (+) 6384 | 0.006825 |
| 1 1 1 1 | 3 1 3 2 | 113 56 | (-) 6384 | 0.008376 |
| 1 1 1 1 | 5 1 3 2 | 115 56 | (+) 6611 | -0.007827 |
| 1 1 1 1 | 3 2 2 2 | 58 57 | (-) 1710 | -0.006935 |
| 1 1 1 1 | 8 2 2 2 | 63 57 | (-) 2010 | 0.006730 |
| 1 1 1 1 | 1 2 3 2 | 111 57 | (-) 6162 | -0.008061 |
| 1 1 1 1 | 2 2 3 2 | 112 57 | (-) 6273 | -0.007914 |
| 1 1 1 1 | 3 2 3 2 | 113 57 | (+) 6385 | 0.009175 |
| 1 1 1 1 | 3 2 3 2 | 113 57 | (-) 6385 | 0.009974 |
| 1 1 1 1 | 5 2 3 2 | 115 57 | (+) 6612 | -0.006636 |
| 1 1 1 1 | 8 2 3 2 | 118 57 | (+) 6960 | -0.005484 |
| 1 1 1 1 | 1 3 3 2 | 111 58 | (-) 6163 | 0.006796 |
| 1 1 1 1 | 3 3 3 2 | 113 58 | (-) 6386 | -0.008696 |
| 1 1 1 1 | 1 5 3 2 | 111 60 | (-) 6165 | -0.007057 |
| 1 1 1 1 | 2 5 3 2 | 112 60 | (-) 6276 | -0.004994 |
| 1 1 1 1 | 8 5 3 2 | 118 60 | (+) 6963 | -0.004857 |
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.021541 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.015793 |
| 1 1 1 1 | 6 1 3 3 | 116 111 | (-) 6781 | 0.009222 |
| 1 1 1 1 | 7 1 3 3 | 117 111 | (-) 6897 | 0.013860 |
| 1 1 1 1 | 8 1 3 3 | 118 111 | (-) 7014 | -0.006760 |
| 1 1 1 1 | 11 1 3 3 | 121 111 | (-) 7371 | 0.007130 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | 0.019339 |
| 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | 0.009341 |
| 1 1 1 1 | 7 2 3 3 | 117 112 | (-) 6898 | 0.011128 |
| 1 1 1 1 | 11 2 3 3 | 121 112 | (-) 7372 | 0.007193 |
| 1 1 1 1 | 5 3 3 3 | 115 113 | (-) 6668 | -0.008998 |
| 1 1 1 1 | 13 3 3 3 | 123 113 | (-) 7616 | -0.008089 |
| 2 1 2 1 | 1 1 1 2 | 166 56 | (+) 13751 | 0.008972 |
| 2 1 2 1 | 1 1 1 2 | 166 56 | (-) 13751 | 0.011487 |
| 2 1 2 1 | 2 1 1 2 | 167 56 | (-) 13917 | -0.005281 |
| 2 1 2 1 | 1 2 1 2 | 166 57 | (+) 13752 | 0.009136 |
| 2 1 2 1 | 1 2 1 2 | 166 57 | (-) 13752 | 0.013592 |
| 2 1 2 1 | 2 2 1 2 | 167 57 | (-) 13918 | -0.006248 |
| 2 1 2 1 | 3 2 1 2 | 168 57 | (-) 14085 | 0.005416 |
| 2 1 2 1 | 1 3 1 2 | 166 58 | (+) 13753 | -0.006216 |
| 2 1 2 1 | 1 3 1 2 | 166 58 | (-) 13753 | -0.011112 |
| 2 1 2 1 | 1 1 1 3 | 166 111 | (+) 13806 | 0.010118 |
| 2 1 2 1 | 1 1 1 3 | 166 111 | (-) 13806 | 0.011175 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | (+) 13972 | -0.007843 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | -0.010375 |
| 2 1 2 1 | 4 1 1 3 | 169 111 | (-) 14307 | 0.005568 |
| 2 1 2 1 | 1 2 1 3 | 166 112 | (+) 13807 | 0.010741 |
| 2 1 2 1 | 1 2 1 3 | 166 112 | (-) 13807 | 0.012471 |
| 2 1 2 1 | 2 2 1 3 | 167 112 | (+) 13973 | -0.006880 |
| 2 1 2 1 | 2 2 1 3 | 167 112 | (-) 13973 | -0.010315 |
| 2 1 2 1 | 4 2 1 3 | 169 112 | (-) 14308 | 0.005229 |
| 2 1 2 1 | 1 3 1 3 | 166 113 | (+) 13808 | -0.007616 |
| 2 1 2 1 | 1 3 1 3 | 166 113 | (-) 13808 | -0.005140 |
| 2 1 2 1 | 1 5 1 3 | 166 115 | (+) 13810 | 0.008662 |
| 2 1 2 1 | 1 5 1 3 | 166 115 | (-) 13810 | 0.007476 |
| 3 1 3 1 | 1 1 1 2 | 197 56 | (+) 19362 | 0.008972 |
| 3 1 3 1 | 1 1 1 2 | 197 56 | (-) 19362 | 0.011487 |
| 3 1 3 1 | 2 1 1 2 | 198 56 | (-) 19559 | -0.005281 |
| 3 1 3 1 | 1 2 1 2 | 197 57 | (+) 19363 | 0.009136 |
| 3 1 3 1 | 1 2 1 2 | 197 57 | (-) 19363 | 0.013592 |
| 3 1 3 1 | 2 2 1 2 | 198 57 | (-) 19560 | -0.006248 |
| 3 1 3 1 | 3 2 1 2 | 199 57 | (-) 19758 | 0.005416 |
| 3 1 3 1 | 1 3 1 2 | 197 58 | (+) 19364 | -0.006216 |
| 3 1 3 1 | 1 3 1 2 | 197 58 | (-) 19364 | -0.011112 |
| 3 1 3 1 | 1 1 1 3 | 197 111 | (+) 19417 | 0.010118 |
| 3 1 3 1 | 1 1 1 3 | 197 111 | (-) 19417 | 0.011175 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | (+) 19614 | -0.007843 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | -0.010375 |
| 3 1 3 1 | 4 1 1 3 | 200 111 | (-) 20011 | 0.005568 |
| 3 1 3 1 | 1 2 1 3 | 197 112 | (+) 19418 | 0.010741 |
| 3 1 3 1 | 1 2 1 3 | 197 112 | (-) 19418 | 0.012471 |
| 3 1 3 1 | 2 2 1 3 | 198 112 | (+) 19615 | -0.006880 |
| 3 1 3 1 | 2 2 1 3 | 198 112 | (-) 19615 | -0.010315 |
| 3 1 3 1 | 4 2 1 3 | 200 112 | (-) 20012 | 0.005229 |
| 3 1 3 1 | 1 3 1 3 | 197 113 | (+) 19419 | -0.007616 |
| 3 1 3 1 | 1 3 1 3 | 197 113 | (-) 19419 | -0.005140 |
| 3 1 3 1 | 1 5 1 3 | 197 115 | (+) 19421 | 0.008662 |
| 3 1 3 1 | 1 5 1 3 | 197 115 | (-) 19421 | 0.007476 |
| 2 2 1 1 | 1 1 3 2 | 63 32 | (-) 27863 | 0.014699 |
| 2 2 1 1 | 2 1 3 2 | 64 32 | (-) 27926 | -0.006182 |
| 2 2 1 1 | 3 1 3 2 | 65 32 | (-) 27990 | 0.008217 |
| 2 2 1 1 | 6 1 3 2 | 68 32 | (-) 28188 | -0.004999 |
| 2 2 1 1 | 1 2 3 2 | 63 33 | (-) 27864 | -0.009718 |
| 2 2 1 1 | 3 2 3 2 | 65 33 | (-) 27991 | -0.005709 |
| 2 2 1 1 | 3 1 3 3 | 65 63 | (-) 28021 | 0.014284 |
| 2 2 1 1 | 6 1 3 3 | 68 63 | (-) 28219 | -0.007117 |
| 2 2 1 1 | 3 2 3 3 | 65 64 | (-) 28022 | -0.007643 |
| 1 2 2 1 | 1 1 1 3 | 94 63 | (-) 30312 | -0.012550 |
| 1 2 2 1 | 2 1 1 3 | 95 63 | (-) 30406 | -0.012074 |
| 1 2 2 1 | 3 1 1 3 | 96 63 | (-) 30501 | 0.008739 |
| 1 2 2 1 | 1 2 1 3 | 94 64 | (-) 30313 | 0.005654 |
| 1 2 2 1 | 2 2 1 3 | 95 64 | (-) 30407 | 0.006320 |
| 1 2 2 1 | 3 2 1 3 | 96 64 | (-) 30502 | -0.005176 |
| 3 3 1 1 | 1 1 3 2 | 63 32 | (-) 41393 | 0.014699 |
| 3 3 1 1 | 2 1 3 2 | 64 32 | (-) 41456 | -0.006182 |
| 3 3 1 1 | 3 1 3 2 | 65 32 | (-) 41520 | 0.008217 |
| 3 3 1 1 | 6 1 3 2 | 68 32 | (-) 41718 | -0.004999 |
| 3 3 1 1 | 1 2 3 2 | 63 33 | (-) 41394 | -0.009718 |
| 3 3 1 1 | 3 2 3 2 | 65 33 | (-) 41521 | -0.005709 |
| 3 3 1 1 | 3 1 3 3 | 65 63 | (-) 41551 | 0.014284 |
| 3 3 1 1 | 6 1 3 3 | 68 63 | (-) 41749 | -0.007117 |
| 3 3 1 1 | 3 2 3 3 | 65 64 | (-) 41552 | -0.007643 |
| 1 3 3 1 | 1 1 1 3 | 110 63 | (-) 45466 | -0.012550 |
| 1 3 3 1 | 2 1 1 3 | 111 63 | (-) 45576 | -0.012074 |
| 1 3 3 1 | 3 1 1 3 | 112 63 | (-) 45687 | 0.008739 |
| 1 3 3 1 | 1 2 1 3 | 110 64 | (-) 45467 | 0.005654 |
| 1 3 3 1 | 2 2 1 3 | 111 64 | (-) 45577 | 0.006320 |
| 1 3 3 1 | 3 2 1 3 | 112 64 | (-) 45688 | -0.005176 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.198598
Printed all double excitations greater than 0.004728
*******************************************************************************
--------------------------
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= 0.437837
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2195394261 5.9739716718
2 0.4041288588 10.9969056463
3 0.4234865963 11.5236564784
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.286267543940568
@@ 2 2 -124.101678111232232
@@ 2 3 -124.082320373749539
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9740 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0232 %
Double Excitation Contribution : 6.9768 %
||T1||/||T2|| : 3.6515
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 | | 0.899028 |
| 2 1 | 2 3 | 64 | | -0.288839 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.056236 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.100952 |
| 2 1 1 1 | 22 32 3 2 | 84 87 | 14188 | -0.055412 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.053414 |
| 4 3 1 1 | 15 18 2 2 | 31 49 | 42539 | 0.055412 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9560
Printed all single excitations greater than 0.192897
Printed all double excitations greater than 0.052827
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9969 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.7809 %
Double Excitation Contribution : 16.2191 %
||T1||/||T2|| : 2.2728
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 | | 0.412683 |
| 2 1 | 1 3 | 63 | | 0.305284 |
| 2 1 | 2 3 | 64 | | 0.720033 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.179354 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.107758 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | 0.172521 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9249
Printed all single excitations greater than 0.183064
Printed all double excitations greater than 0.080546
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.5237 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.6131 %
Double Excitation Contribution : 19.3869 %
||T1||/||T2|| : 2.0391
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 | | 0.229766 |
| 1 2 | 2 1 | 95 | | 0.264837 |
| 2 1 | 1 2 | 32 | | -0.605528 |
| 2 1 | 2 2 | 33 | | 0.195090 |
| 2 1 | 2 3 | 64 | | 0.464051 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.146904 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.089997 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.099099 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.186310 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9040
Printed all single excitations greater than 0.179570
Printed all double excitations greater than 0.088061
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= 0.423487
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.219584 5.975196
2 0.404279 11.001002
3 0.423625 11.527433
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= 0.423625
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.219584 5.975186
2 0.404278 11.000967
3 0.423624 11.527401
Converged root to diff. 0.000001 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -124.082182771615763
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9752 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0332 %
Double Excitation Contribution : 6.9668 %
||T1||/||T2|| : 3.6543
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 | | 0.899046 |
| 2 1 | 2 3 | 64 | | -0.288922 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.056200 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.100926 |
| 2 1 1 1 | 22 32 3 2 | 84 87 | 14188 | -0.055397 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.053247 |
| 4 3 1 1 | 15 18 2 2 | 31 49 | 42539 | 0.055397 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9561
Printed all single excitations greater than 0.192907
Printed all double excitations greater than 0.052789
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0010 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.9240 %
Double Excitation Contribution : 16.0760 %
||T1||/||T2|| : 2.2848
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 | | 0.410666 |
| 2 1 | 1 3 | 63 | | 0.306062 |
| 2 1 | 2 3 | 64 | | 0.721966 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.179375 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.106572 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | 0.170767 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9253
Printed all single excitations greater than 0.183220
Printed all double excitations greater than 0.080190
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.5274 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.6684 %
Double Excitation Contribution : 19.3316 %
||T1||/||T2|| : 2.0428
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 | | 0.230851 |
| 1 2 | 2 1 | 95 | | 0.265641 |
| 2 1 | 1 2 | 32 | | -0.607700 |
| 2 1 | 2 2 | 33 | | 0.195816 |
| 2 1 | 2 3 | 64 | | 0.460747 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.146509 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.090518 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.098602 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.185666 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9042
Printed all single excitations greater than 0.179631
Printed all double excitations greater than 0.087935
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= 0.404278
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.219644 5.976816
2 0.404475 11.006320
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= 0.404475
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.219643 5.976802
2 0.404473 11.006271
Converged root to diff. 0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -124.101333926243399
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9768 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0461 %
Double Excitation Contribution : 6.9539 %
||T1||/||T2|| : 3.6579
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 | | 0.899069 |
| 2 1 | 2 3 | 64 | | -0.289036 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.056164 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.100898 |
| 2 1 1 1 | 22 32 3 2 | 84 87 | 14188 | -0.055371 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.053027 |
| 4 3 1 1 | 15 18 2 2 | 31 49 | 42539 | 0.055371 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9561
Printed all single excitations greater than 0.192921
Printed all double excitations greater than 0.052740
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0063 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.1082 %
Double Excitation Contribution : 15.8918 %
||T1||/||T2|| : 2.3006
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 | | 0.407840 |
| 2 1 | 1 3 | 63 | | 0.307007 |
| 2 1 | 2 3 | 64 | | 0.724552 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.179378 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.105004 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | 0.168588 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9258
Printed all single excitations greater than 0.183421
Printed all double excitations greater than 0.079729
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.219643
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.220165 5.991002
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.220165
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.220164 5.990972
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 -124.285642803419947
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9910 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1591 %
Double Excitation Contribution : 6.8409 %
||T1||/||T2|| : 3.6902
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 | | 0.899284 |
| 2 1 | 2 3 | 64 | | -0.290051 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.055916 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.100594 |
| 2 1 1 1 | 22 32 3 2 | 84 87 | 14188 | -0.055150 |
| 4 3 1 1 | 15 18 2 2 | 31 49 | 42539 | 0.055150 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9551
Printed all single excitations greater than 0.193038
Printed all double excitations greater than 0.052310
*******************************************************************************
--------------------------
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= 0.416615
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1219001899 3.3170729039
2 0.3871713975 10.5354696532
3 0.4050666953 11.0224254769
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.383906780056009
@@ 2 2 -124.118635572474162
@@ 2 3 -124.100740274685293
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3171 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2512 %
Double Excitation Contribution (+/-): 0.1187 % / 0.6301 %
||T1||/||T2|| : 11.5131
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 | | 0.898762 |
| 2 1 | 2 3 | 64 | | -0.405960 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.024176 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.025466 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.199250
Printed all double excitations greater than 0.017306
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5355 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7462 %
Double Excitation Contribution (+/-): 1.7404 % / 5.5134 %
||T1||/||T2|| : 3.5757
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 | | -0.837414 |
| 2 1 | 2 2 | 33 | | 0.338621 |
| 2 1 | 2 3 | 64 | | 0.211182 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 33 1 2 | 3 88 | (+) 14271 | -0.080666 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.097022 |
| 1 1 2 1 | 5 44 1 1 | 98 44 | (-) 7150 | -0.059880 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | 0.086664 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9421
Printed all single excitations greater than 0.192610
Printed all double excitations greater than 0.053866
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.0224 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9543 %
Double Excitation Contribution (+/-): 0.9071 % / 3.1385 %
||T1||/||T2|| : 4.8701
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 | | 0.371417 |
| 2 1 | 2 3 | 64 | | 0.867122 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 33 1 2 | 3 88 | (+) 14271 | 0.065336 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | -0.084810 |
| 2 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | 0.048088 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.048353 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.068127 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9543
Printed all single excitations greater than 0.195913
Printed all double excitations greater than 0.040228
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= 0.405067
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.121917 3.317518
2 0.387313 10.539319
3 0.405192 11.025837
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= 0.405192
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.121916 3.317516
2 0.387313 10.539331
3 0.405192 11.025823
Converged root to diff. 0.000001 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -124.100615404748140
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3175 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2522 %
Double Excitation Contribution (+/-): 0.1184 % / 0.6294 %
||T1||/||T2|| : 11.5206
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 | | 0.898746 |
| 2 1 | 2 3 | 64 | | -0.406003 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.024172 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.025465 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.199251
Printed all double excitations greater than 0.017295
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5393 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8658 %
Double Excitation Contribution (+/-): 1.7050 % / 5.4291 %
||T1||/||T2|| : 3.6079
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 | | -0.837079 |
| 2 1 | 2 2 | 33 | | 0.338436 |
| 2 1 | 2 3 | 64 | | 0.214583 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 33 1 2 | 3 88 | (+) 14271 | -0.079171 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.095469 |
| 1 1 2 1 | 5 44 1 1 | 98 44 | (-) 7150 | -0.059779 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | 0.085217 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9421
Printed all single excitations greater than 0.192734
Printed all double excitations greater than 0.053420
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.0258 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0064 %
Double Excitation Contribution (+/-): 0.8873 % / 3.1063 %
||T1||/||T2|| : 4.9031
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 | | 0.371369 |
| 2 1 | 2 3 | 64 | | 0.866259 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 33 1 2 | 3 88 | (+) 14271 | 0.064315 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | -0.083868 |
| 2 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | 0.047667 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.048135 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.067143 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9532
Printed all single excitations greater than 0.195966
Printed all double excitations greater than 0.039968
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= 0.387313
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.121942 3.318208
2 0.387523 10.545047
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= 0.387523
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.121942 3.318206
2 0.387524 10.545067
Converged root to diff. -0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -124.118282882952940
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3182 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2540 %
Double Excitation Contribution (+/-): 0.1181 % / 0.6279 %
||T1||/||T2|| : 11.5347
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 | | 0.898729 |
| 2 1 | 2 3 | 64 | | -0.406055 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.024154 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.025452 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.199253
Printed all double excitations greater than 0.017274
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5451 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0398 %
Double Excitation Contribution (+/-): 1.6544 % / 5.3058 %
||T1||/||T2|| : 3.6562
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 | | -0.836501 |
| 2 1 | 2 2 | 33 | | 0.338193 |
| 2 1 | 2 3 | 64 | | 0.219410 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 33 1 2 | 3 88 | (+) 14271 | -0.076991 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.093214 |
| 1 1 2 1 | 5 44 1 1 | 98 44 | (-) 7150 | -0.059597 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | 0.083002 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9420
Printed all single excitations greater than 0.192914
Printed all double excitations greater than 0.052764
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.121942
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.122261 3.326880
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.122261
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.122260 3.326877
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 -124.383546486460517
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3269 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2768 %
Double Excitation Contribution (+/-): 0.1135 % / 0.6097 %
||T1||/||T2|| : 11.7167
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 | | 0.898419 |
| 2 1 | 2 3 | 64 | | -0.406914 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.023934 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.025270 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.199276
Printed all double excitations greater than 0.017008
*******************************************************************************
--------------------------
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= 0.437837
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2195394261 5.9739716718
2 0.4041288588 10.9969056463
3 0.4234865963 11.5236564784
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.286267543940582
@@ 3 2 -124.101678111232388
@@ 3 3 -124.082320373749610
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9740 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0232 %
Double Excitation Contribution : 6.9768 %
||T1||/||T2|| : 3.6515
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 | | 0.899028 |
| 3 1 | 2 3 | 64 | | -0.288839 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.053414 |
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.056236 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.100952 |
| 3 1 1 1 | 22 32 3 2 | 84 87 | 14188 | 0.055412 |
| 4 2 1 1 | 15 18 2 2 | 31 49 | 42539 | 0.055412 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9560
Printed all single excitations greater than 0.192897
Printed all double excitations greater than 0.052827
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9969 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.7809 %
Double Excitation Contribution : 16.2191 %
||T1||/||T2|| : 2.2728
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 | | 0.412683 |
| 3 1 | 1 3 | 63 | | 0.305284 |
| 3 1 | 2 3 | 64 | | 0.720033 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.179354 |
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.172521 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | 0.107758 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9249
Printed all single excitations greater than 0.183064
Printed all double excitations greater than 0.080546
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.5237 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.6131 %
Double Excitation Contribution : 19.3869 %
||T1||/||T2|| : 2.0391
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 | | 0.229766 |
| 1 3 | 2 1 | 111 | | 0.264837 |
| 3 1 | 1 2 | 32 | | -0.605528 |
| 3 1 | 2 2 | 33 | | 0.195090 |
| 3 1 | 2 3 | 64 | | 0.464051 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.146904 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.089997 |
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.186310 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | -0.099099 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9040
Printed all single excitations greater than 0.179570
Printed all double excitations greater than 0.088061
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= 0.423487
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.219584 5.975196
2 0.404279 11.001002
3 0.423625 11.527433
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= 0.423625
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.219584 5.975186
2 0.404278 11.000967
3 0.423624 11.527401
Converged root to diff. 0.000001 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -124.082182771615820
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9752 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0332 %
Double Excitation Contribution : 6.9668 %
||T1||/||T2|| : 3.6543
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 | | 0.899046 |
| 3 1 | 2 3 | 64 | | -0.288922 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.053247 |
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.056200 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.100926 |
| 3 1 1 1 | 22 32 3 2 | 84 87 | 14188 | 0.055397 |
| 4 2 1 1 | 15 18 2 2 | 31 49 | 42539 | 0.055397 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9561
Printed all single excitations greater than 0.192907
Printed all double excitations greater than 0.052789
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0010 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.9240 %
Double Excitation Contribution : 16.0760 %
||T1||/||T2|| : 2.2848
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 | | 0.410666 |
| 3 1 | 1 3 | 63 | | 0.306062 |
| 3 1 | 2 3 | 64 | | 0.721966 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.179375 |
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.170767 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | 0.106572 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9253
Printed all single excitations greater than 0.183220
Printed all double excitations greater than 0.080190
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.5274 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.6684 %
Double Excitation Contribution : 19.3316 %
||T1||/||T2|| : 2.0428
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 | | 0.230851 |
| 1 3 | 2 1 | 111 | | 0.265641 |
| 3 1 | 1 2 | 32 | | -0.607700 |
| 3 1 | 2 2 | 33 | | 0.195816 |
| 3 1 | 2 3 | 64 | | 0.460747 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.146509 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.090518 |
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.185666 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | -0.098602 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9042
Printed all single excitations greater than 0.179631
Printed all double excitations greater than 0.087935
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= 0.404278
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.219644 5.976816
2 0.404475 11.006320
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= 0.404475
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.219643 5.976802
2 0.404473 11.006271
Converged root to diff. 0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -124.101333926243555
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9768 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0461 %
Double Excitation Contribution : 6.9539 %
||T1||/||T2|| : 3.6579
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 | | 0.899069 |
| 3 1 | 2 3 | 64 | | -0.289036 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.053027 |
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.056164 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.100898 |
| 3 1 1 1 | 22 32 3 2 | 84 87 | 14188 | 0.055371 |
| 4 2 1 1 | 15 18 2 2 | 31 49 | 42539 | 0.055371 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9561
Printed all single excitations greater than 0.192921
Printed all double excitations greater than 0.052740
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0063 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.1082 %
Double Excitation Contribution : 15.8918 %
||T1||/||T2|| : 2.3006
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 | | 0.407840 |
| 3 1 | 1 3 | 63 | | 0.307007 |
| 3 1 | 2 3 | 64 | | 0.724552 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.179378 |
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.168588 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | 0.105004 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9258
Printed all single excitations greater than 0.183421
Printed all double excitations greater than 0.079729
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.219643
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.220165 5.991002
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.220165
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.220164 5.990972
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 -124.285642803419947
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9910 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1591 %
Double Excitation Contribution : 6.8409 %
||T1||/||T2|| : 3.6902
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 | | 0.899284 |
| 3 1 | 2 3 | 64 | | -0.290051 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.055916 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.100594 |
| 3 1 1 1 | 22 32 3 2 | 84 87 | 14188 | 0.055150 |
| 4 2 1 1 | 15 18 2 2 | 31 49 | 42539 | 0.055150 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9551
Printed all single excitations greater than 0.193038
Printed all double excitations greater than 0.052310
*******************************************************************************
--------------------------
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= 0.416615
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1219001899 3.3170729039
2 0.3871713975 10.5354696532
3 0.4050666953 11.0224254769
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.383906780056009
@@ 3 2 -124.118635572474190
@@ 3 3 -124.100740274685492
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3171 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2512 %
Double Excitation Contribution (+/-): 0.1187 % / 0.6301 %
||T1||/||T2|| : 11.5131
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 | | 0.898762 |
| 3 1 | 2 3 | 64 | | -0.405960 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.024176 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.025466 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.199250
Printed all double excitations greater than 0.017306
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5355 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7462 %
Double Excitation Contribution (+/-): 1.7404 % / 5.5134 %
||T1||/||T2|| : 3.5757
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 | | -0.837414 |
| 3 1 | 2 2 | 33 | | 0.338621 |
| 3 1 | 2 3 | 64 | | 0.211182 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 5 44 1 1 | 98 44 | (-) 7150 | -0.059880 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | 0.097022 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (+) 45163 | 0.080666 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | 0.086664 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9421
Printed all single excitations greater than 0.192610
Printed all double excitations greater than 0.053866
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.0224 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9543 %
Double Excitation Contribution (+/-): 0.9071 % / 3.1385 %
||T1||/||T2|| : 4.8701
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 | | 0.371417 |
| 3 1 | 2 3 | 64 | | 0.867122 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | -0.084810 |
| 1 1 3 1 | 28 32 1 2 | 137 87 | (-) 14241 | 0.048088 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.048353 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (+) 45163 | -0.065336 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.068127 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9543
Printed all single excitations greater than 0.195913
Printed all double excitations greater than 0.040228
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= 0.405067
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.121917 3.317518
2 0.387313 10.539319
3 0.405192 11.025837
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= 0.405192
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.121916 3.317516
2 0.387313 10.539331
3 0.405192 11.025823
Converged root to diff. 0.000001 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -124.100615404748325
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3175 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2522 %
Double Excitation Contribution (+/-): 0.1184 % / 0.6294 %
||T1||/||T2|| : 11.5206
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 | | 0.898746 |
| 3 1 | 2 3 | 64 | | -0.406003 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.024172 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.025465 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.199251
Printed all double excitations greater than 0.017295
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5393 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8658 %
Double Excitation Contribution (+/-): 1.7050 % / 5.4291 %
||T1||/||T2|| : 3.6079
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 | | -0.837079 |
| 3 1 | 2 2 | 33 | | 0.338436 |
| 3 1 | 2 3 | 64 | | 0.214583 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 5 44 1 1 | 98 44 | (-) 7150 | -0.059779 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | 0.095469 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (+) 45163 | 0.079171 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | 0.085217 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9421
Printed all single excitations greater than 0.192734
Printed all double excitations greater than 0.053420
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.0258 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0064 %
Double Excitation Contribution (+/-): 0.8873 % / 3.1063 %
||T1||/||T2|| : 4.9031
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 | | 0.371369 |
| 3 1 | 2 3 | 64 | | 0.866259 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | -0.083868 |
| 1 1 3 1 | 28 32 1 2 | 137 87 | (-) 14241 | 0.047667 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.048135 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (+) 45163 | -0.064315 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.067143 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9532
Printed all single excitations greater than 0.195966
Printed all double excitations greater than 0.039968
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= 0.387313
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.121942 3.318208
2 0.387523 10.545047
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= 0.387523
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.121942 3.318206
2 0.387524 10.545067
Converged root to diff. -0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -124.118282882952968
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3182 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2540 %
Double Excitation Contribution (+/-): 0.1181 % / 0.6279 %
||T1||/||T2|| : 11.5347
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 | | 0.898729 |
| 3 1 | 2 3 | 64 | | -0.406055 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.024154 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.025452 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.199253
Printed all double excitations greater than 0.017274
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5451 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0398 %
Double Excitation Contribution (+/-): 1.6544 % / 5.3058 %
||T1||/||T2|| : 3.6562
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 | | -0.836501 |
| 3 1 | 2 2 | 33 | | 0.338193 |
| 3 1 | 2 3 | 64 | | 0.219410 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 5 44 1 1 | 98 44 | (-) 7150 | -0.059597 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | 0.093214 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (+) 45163 | 0.076991 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | 0.083002 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9420
Printed all single excitations greater than 0.192914
Printed all double excitations greater than 0.052764
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.121942
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.122261 3.326880
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.122261
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.122260 3.326877
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 -124.383546486460517
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3269 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2768 %
Double Excitation Contribution (+/-): 0.1135 % / 0.6097 %
||T1||/||T2|| : 11.7167
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 | | 0.898419 |
| 3 1 | 2 3 | 64 | | -0.406914 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.023934 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.025270 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.199276
Printed all double excitations greater than 0.017008
*******************************************************************************
--------------------------
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= 0.416274
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3146905107 8.5631643938
2 0.3194990311 8.6940108904
3 0.3800048503 10.3404579844
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.191116459304524
@@ 4 2 -124.186307938885676
@@ 4 3 -124.125802119656470
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5632 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.4108 %
Double Excitation Contribution : 18.5892 %
||T1||/||T2|| : 2.0927
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 | | 0.592577 |
| 2 3 | 2 1 | 81 | | -0.217617 |
| 3 2 | 1 1 | 49 | | 0.592577 |
| 3 2 | 2 1 | 50 | | -0.217617 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.190002 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.095701 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.089612 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.089612 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.095701 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9314
Printed all single excitations greater than 0.180456
Printed all double excitations greater than 0.086230
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6940 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.4506 %
Double Excitation Contribution : 13.5494 %
||T1||/||T2|| : 2.5259
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 | | 0.612151 |
| 2 3 | 2 1 | 81 | | -0.223318 |
| 3 2 | 1 1 | 49 | | -0.612151 |
| 3 2 | 2 1 | 50 | | 0.223318 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 9 46 1 2 | 9 101 | 37905 | 0.074527 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | 44942 | -0.074527 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.090750 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.090750 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.090750 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.090750 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9451
Printed all single excitations greater than 0.185958
Printed all double excitations greater than 0.073619
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.3405 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.4401 %
Double Excitation Contribution : 86.5599 %
||T1||/||T2|| : 0.3940
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 | | -0.150153 |
| 3 2 | 1 1 | 49 | | -0.150153 |
| 4 1 | 1 3 | 33 | | 0.269041 |
| 4 1 | 2 3 | 34 | | -0.088196 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.774055 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.323974 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.323974 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.073322
Printed all double excitations greater than 0.186075
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= 0.380005
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.315035 8.572550
2 0.319811 8.702492
3 0.380629 10.357449
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= 0.380629
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.315031 8.572428
2 0.319802 8.702258
3 0.380619 10.357161
Converged root to diff. 0.000011 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -124.125188291048502
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5724 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.6177 %
Double Excitation Contribution : 18.3823 %
||T1||/||T2|| : 2.1071
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 | | 0.593406 |
| 2 3 | 2 1 | 81 | | -0.217707 |
| 3 2 | 1 1 | 49 | | 0.593406 |
| 3 2 | 2 1 | 50 | | -0.217707 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.188907 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.094792 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.088689 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.088689 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.094792 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9319
Printed all single excitations greater than 0.180685
Printed all double excitations greater than 0.085749
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7023 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.6193 %
Double Excitation Contribution : 13.3807 %
||T1||/||T2|| : 2.5443
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 | | 0.612813 |
| 2 3 | 2 1 | 81 | | -0.223342 |
| 3 2 | 1 1 | 49 | | -0.612813 |
| 3 2 | 2 1 | 50 | | 0.223342 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 9 46 1 2 | 9 101 | 37905 | 0.074099 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | 44942 | -0.074099 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.089730 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.089730 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.089730 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.089730 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9455
Printed all single excitations greater than 0.186139
Printed all double excitations greater than 0.073159
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.3572 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.4957 %
Double Excitation Contribution : 86.5043 %
||T1||/||T2|| : 0.3950
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 | | -0.150020 |
| 3 2 | 1 1 | 49 | | -0.150020 |
| 4 1 | 1 3 | 33 | | 0.270215 |
| 4 1 | 2 3 | 34 | | -0.088416 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.773870 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.324102 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.324102 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.073473
Printed all double excitations greater than 0.186015
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= 0.319802
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.315566 8.586981
2 0.320292 8.715602
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= 0.320292
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.315563 8.586895
2 0.320290 8.715524
Converged root to diff. 0.000003 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -124.185517336159961
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5869 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.9405 %
Double Excitation Contribution : 18.0595 %
||T1||/||T2|| : 2.1301
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 | | 0.594711 |
| 2 3 | 2 1 | 81 | | -0.217832 |
| 3 2 | 1 1 | 49 | | 0.594711 |
| 3 2 | 2 1 | 50 | | -0.217832 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.187150 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.093378 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.087251 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.087251 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.093378 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9327
Printed all single excitations greater than 0.181042
Printed all double excitations greater than 0.084993
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7155 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.8884 %
Double Excitation Contribution : 13.1116 %
||T1||/||T2|| : 2.5743
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 | | 0.613877 |
| 2 3 | 2 1 | 81 | | -0.223362 |
| 3 2 | 1 1 | 49 | | -0.613877 |
| 3 2 | 2 1 | 50 | | 0.223362 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 9 46 1 2 | 9 101 | 37905 | 0.073419 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | 44942 | -0.073419 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.088113 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.088113 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.088113 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.088113 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9462
Printed all single excitations greater than 0.186428
Printed all double excitations greater than 0.072420
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.315563
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.315603 8.587981
Converged root to diff. -0.000040 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -124.190204454746265
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5880 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.9580 %
Double Excitation Contribution : 18.0420 %
||T1||/||T2|| : 2.1313
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 | | 0.594777 |
| 2 3 | 2 1 | 81 | | -0.217849 |
| 3 2 | 1 1 | 49 | | 0.594777 |
| 3 2 | 2 1 | 50 | | -0.217849 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.187112 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.093279 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.087152 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.087152 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.093279 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9328
Printed all single excitations greater than 0.181061
Printed all double excitations greater than 0.084952
*******************************************************************************
--------------------------
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= 0.403690
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3130477833 8.5184635076
2 0.3134505689 8.5294238604
3 0.3557099099 9.6793590249
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.192759186696065
@@ 4 2 -124.192356401129331
@@ 4 3 -124.150097060127038
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5185 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2077 %
Double Excitation Contribution (+/-): 1.2844 % / 3.5079 %
||T1||/||T2|| : 4.4572
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 | | 0.640821 |
| 2 3 | 2 1 | 81 | | -0.232161 |
| 3 2 | 1 1 | 49 | | 0.640821 |
| 3 2 | 2 1 | 50 | | -0.232161 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.045967 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.045967 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.195149
Printed all double excitations greater than 0.043783
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5294 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4567 %
Double Excitation Contribution (+/-): 1.4618 % / 7.0815 %
||T1||/||T2|| : 3.2719
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 | | 0.629658 |
| 2 3 | 2 1 | 81 | | -0.229185 |
| 3 2 | 1 1 | 49 | | -0.629658 |
| 3 2 | 2 1 | 50 | | 0.229185 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.152103 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.068940 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.068940 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.191266
Printed all double excitations greater than 0.058458
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.6794 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 34.9773 %
Double Excitation Contribution (+/-): 3.5747 % / 61.4480 %
||T1||/||T2|| : 0.7334
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 | | 0.389735 |
| 2 3 | 2 1 | 81 | | -0.138472 |
| 3 2 | 1 1 | 49 | | -0.389735 |
| 3 2 | 2 1 | 50 | | 0.138472 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | -0.626475 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.278791 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.278791 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9434
Printed all single excitations greater than 0.118283
Printed all double excitations greater than 0.161273
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= 0.355710
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.313375 8.527360
2 0.313906 8.541826
3 0.356778 9.708436
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= 0.356778
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.313384 8.527615
2 0.313912 8.541980
3 0.356757 9.707859
Converged root to diff. 0.000021 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -124.149049688225418
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5276 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2902 %
Double Excitation Contribution (+/-): 1.2648 % / 3.4451 %
||T1||/||T2|| : 4.4980
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 | | 0.641183 |
| 2 3 | 2 1 | 81 | | -0.232020 |
| 3 2 | 1 1 | 49 | | 0.641183 |
| 3 2 | 2 1 | 50 | | -0.232020 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.045223 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.045223 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.195233
Printed all double excitations greater than 0.043404
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5420 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6548 %
Double Excitation Contribution (+/-): 1.4343 % / 6.9109 %
||T1||/||T2|| : 3.3141
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 | | 0.630424 |
| 2 3 | 2 1 | 81 | | -0.229191 |
| 3 2 | 1 1 | 49 | | -0.630424 |
| 3 2 | 2 1 | 50 | | 0.229191 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.149545 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.067831 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.067831 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.191473
Printed all double excitations greater than 0.057776
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.7079 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 34.5496 %
Double Excitation Contribution (+/-): 3.5351 % / 61.9153 %
||T1||/||T2|| : 0.7265
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 | | 0.387442 |
| 2 3 | 2 1 | 81 | | -0.137295 |
| 3 2 | 1 1 | 49 | | -0.387442 |
| 3 2 | 2 1 | 50 | | 0.137295 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | -0.629506 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.280311 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.280311 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9441
Printed all single excitations greater than 0.117558
Printed all double excitations greater than 0.161803
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= 0.313912
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.313643 8.534647
2 0.314274 8.551836
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= 0.314274
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.313646 8.534731
2 0.314268 8.551679
Converged root to diff. 0.000006 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -124.191538544688925
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5347 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3577 %
Double Excitation Contribution (+/-): 1.2491 % / 3.3932 %
||T1||/||T2|| : 4.5322
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 | | 0.641484 |
| 2 3 | 2 1 | 81 | | -0.231889 |
| 3 2 | 1 1 | 49 | | 0.641484 |
| 3 2 | 2 1 | 50 | | -0.231889 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.044619 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.044619 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.195303
Printed all double excitations greater than 0.043092
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5517 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8203 %
Double Excitation Contribution (+/-): 1.4128 % / 6.7669 %
||T1||/||T2|| : 3.3504
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 | | 0.631081 |
| 2 3 | 2 1 | 81 | | -0.229150 |
| 3 2 | 1 1 | 49 | | -0.631081 |
| 3 2 | 2 1 | 50 | | 0.229150 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.147326 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.066868 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.066868 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.191646
Printed all double excitations greater than 0.057200
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.313646
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.313640 8.534586
Converged root to diff. 0.000005 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -124.192166696166282
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5346 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3577 %
Double Excitation Contribution (+/-): 1.2491 % / 3.3932 %
||T1||/||T2|| : 4.5322
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 | | 0.641484 |
| 2 3 | 2 1 | 81 | | -0.231889 |
| 3 2 | 1 1 | 49 | | 0.641484 |
| 3 2 | 2 1 | 50 | | -0.231889 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.044619 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.044619 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.195303
Printed all double excitations greater than 0.043092
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -124.1183543609
Total MP2 energy: -124.4806369148
Total CC2 energy: -124.4891566857
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3086773 | 8.39954 | 67746.843 | 92.17 |
| ^1A1 | 2 | 0.3153777 | 8.58186 | 69217.407 | 91.18 |
| ^1A1 | 3 | 0.3584773 | 9.75466 | 78676.663 | 94.89 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2868318 | 7.80509 | 62952.310 | 99.13 |
| ^3A1 | 2 | 0.2965488 | 8.06950 | 65084.945 | 97.35 |
| ^3A1 | 3 | 0.3039452 | 8.27077 | 66708.258 | 97.04 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2192604 | 5.96638 | 48122.094 | 96.36 |
| ^1B1 | 2 | 0.4116228 | 11.20083 | 90340.769 | 95.93 |
| ^1B1 | 3 | 0.4275243 | 11.63353 | 93830.737 | 92.50 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1136153 | 3.09163 | 24935.681 | 99.62 |
| ^3B1 | 2 | 0.3883428 | 10.56735 | 85231.399 | 97.86 |
| ^3B1 | 3 | 0.4098806 | 11.15342 | 89958.389 | 98.61 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2192604 | 5.96638 | 48122.094 | 96.36 |
| ^1B2 | 2 | 0.4116228 | 11.20083 | 90340.769 | 95.93 |
| ^1B2 | 3 | 0.4275243 | 11.63353 | 93830.737 | 92.50 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1136153 | 3.09163 | 24935.681 | 99.62 |
| ^3B2 | 2 | 0.3883428 | 10.56735 | 85231.399 | 97.86 |
| ^3B2 | 3 | 0.4098806 | 11.15342 | 89958.389 | 98.61 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3086772 | 8.39954 | 67746.824 | 90.74 |
| ^1A2 | 2 | 0.3098941 | 8.43265 | 68013.882 | 91.35 |
| ^1A2 | 3 | 0.5315178 | 14.46333 | 116654.666 | 91.24 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3039456 | 8.27078 | 66708.345 | 97.04 |
| ^3A2 | 2 | 0.3094885 | 8.42161 | 67924.868 | 96.79 |
| ^3A2 | 3 | 0.5320470 | 14.47773 | 116770.807 | 97.74 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.1804793554
2 ^1A1 -124.1737789725
3 ^1A1 -124.1306794282
1 ^3A1 -124.2023248519
2 ^3A1 -124.1926078539
3 ^3A1 -124.1852114956
1 ^1B1 -124.2698962902
2 ^1B1 -124.0775338508
3 ^1B1 -124.0616323851
1 ^3B1 -124.3755413605
2 ^3B1 -124.1008138554
3 ^3B1 -124.0792761034
1 ^1B2 -124.2698962902
2 ^1B2 -124.0775338508
3 ^1B2 -124.0616323851
1 ^3B2 -124.3755413605
2 ^3B2 -124.1008138554
3 ^3B2 -124.0792761034
1 ^1A2 -124.1804794389
2 ^1A2 -124.1792626328
3 ^1A2 -123.9576389138
1 ^3A2 -124.1852110979
2 ^3A2 -124.1796682117
3 ^3A2 -123.9571097352
Total SCF energy: -124.1183543609
Total RSTAR energy: -124.4891566857
Total CCSD energy: -124.4890809415
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3291745 | 8.95729 | 72245.454 | 90.59 |
| ^1A1 | 2 | 0.3417815 | 9.30035 | 75012.360 | 94.00 |
| ^1A1 | 3 | 0.3717146 | 10.11487 | 81581.931 | 90.26 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2939883 | 7.99983 | 64522.984 | 99.01 |
| ^3A1 | 2 | 0.3136496 | 8.53484 | 68838.129 | 97.67 |
| ^3A1 | 3 | 0.3245372 | 8.83111 | 71227.680 | 97.55 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2218808 | 6.03768 | 48697.206 | 94.24 |
| ^1B1 | 2 | 0.4151800 | 11.29762 | 91121.468 | 91.85 |
| ^1B1 | 3 | 0.4378374 | 11.91416 | 96094.194 | 89.90 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1207989 | 3.28711 | 26512.305 | 99.44 |
| ^3B1 | 2 | 0.3984116 | 10.84133 | 87441.237 | 97.83 |
| ^3B1 | 3 | 0.4166150 | 11.33667 | 91436.413 | 98.08 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2218808 | 6.03768 | 48697.206 | 94.24 |
| ^1B2 | 2 | 0.4151800 | 11.29762 | 91121.468 | 91.85 |
| ^1B2 | 3 | 0.4378374 | 11.91416 | 96094.194 | 89.90 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1207989 | 3.28711 | 26512.305 | 99.44 |
| ^3B2 | 2 | 0.3984116 | 10.84133 | 87441.237 | 97.83 |
| ^3B2 | 3 | 0.4166150 | 11.33667 | 91436.413 | 98.08 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3291756 | 8.95732 | 72245.703 | 88.86 |
| ^1A2 | 2 | 0.3333994 | 9.07226 | 73172.714 | 92.88 |
| ^1A2 | 3 | 0.4162744 | 11.32740 | 91361.665 | 17.68 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3245396 | 8.83117 | 71228.215 | 97.55 |
| ^3A2 | 2 | 0.3279923 | 8.92512 | 71985.981 | 95.96 |
| ^3A2 | 3 | 0.4036898 | 10.98496 | 88599.673 | 19.90 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.1599064283
2 ^1A1 -124.1472994791
3 ^1A1 -124.1173663079
1 ^3A1 -124.1950925922
2 ^3A1 -124.1754313464
3 ^3A1 -124.1645437475
1 ^1B1 -124.2672001442
2 ^1B1 -124.0739009803
3 ^1B1 -124.0512435750
1 ^3B1 -124.3682819923
2 ^3B1 -124.0906693486
3 ^3B1 -124.0724659879
1 ^1B2 -124.2672001442
2 ^1B2 -124.0739009803
3 ^1B2 -124.0512435750
1 ^3B2 -124.3682819923
2 ^3B2 -124.0906693486
3 ^3B2 -124.0724659879
1 ^1A2 -124.1599052962
2 ^1A2 -124.1556815243
3 ^1A2 -124.0728065620
1 ^3A2 -124.1645413121
2 ^3A2 -124.1610886769
3 ^3A2 -124.0853911259
Total SCF energy: -124.1183543609
Total RSTAR energy: -124.4890809415
Total CC3 energy: -124.5058069700
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3156075 | 8.58812 | 69267.837 | 84.91 |
| ^1A1 | 2 | 0.3267563 | 8.89149 | 71714.722 | 88.92 |
| ^1A1 | 3 | 0.3613715 | 9.83342 | 79311.871 | 85.97 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2882596 | 7.84394 | 63265.676 | 98.60 |
| ^3A1 | 2 | 0.3049750 | 8.29879 | 66934.265 | 95.64 |
| ^3A1 | 3 | 0.3136346 | 8.53443 | 68834.839 | 95.36 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2201642 | 5.99097 | 48320.449 | 93.16 |
| ^1B1 | 2 | 0.4044730 | 11.00627 | 88771.571 | 84.11 |
| ^1B1 | 3 | 0.4236242 | 11.52740 | 92974.764 | 80.67 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1222605 | 3.32688 | 26833.074 | 99.28 |
| ^3B1 | 2 | 0.3875241 | 10.54507 | 85051.705 | 93.04 |
| ^3B1 | 3 | 0.4051916 | 11.02582 | 88929.269 | 96.01 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2201642 | 5.99097 | 48320.449 | 93.16 |
| ^1B2 | 2 | 0.4044730 | 11.00627 | 88771.571 | 84.11 |
| ^1B2 | 3 | 0.4236242 | 11.52740 | 92974.764 | 80.67 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1222605 | 3.32688 | 26833.074 | 99.28 |
| ^3B2 | 2 | 0.3875241 | 10.54507 | 85051.705 | 93.04 |
| ^3B2 | 3 | 0.4051916 | 11.02582 | 88929.269 | 96.01 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3156025 | 8.58798 | 69266.745 | 81.96 |
| ^1A2 | 2 | 0.3202896 | 8.71552 | 70295.449 | 86.89 |
| ^1A2 | 3 | 0.3806187 | 10.35716 | 83536.143 | 13.50 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3136403 | 8.53459 | 68836.083 | 95.36 |
| ^3A2 | 2 | 0.3142684 | 8.55168 | 68973.946 | 91.82 |
| ^3A2 | 3 | 0.3567573 | 9.70786 | 78299.172 | 34.55 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.1901994798
2 ^1A1 -124.1790506521
3 ^1A1 -124.1444354932
1 ^3A1 -124.2175473370
2 ^3A1 -124.2008320148
3 ^3A1 -124.1921723630
1 ^1B1 -124.2856428034
2 ^1B1 -124.1013339262
3 ^1B1 -124.0821827716
1 ^3B1 -124.3835464865
2 ^3B1 -124.1182828830
3 ^3B1 -124.1006154047
1 ^1B2 -124.2856428034
2 ^1B2 -124.1013339262
3 ^1B2 -124.0821827716
1 ^3B2 -124.3835464865
2 ^3B2 -124.1182828830
3 ^3B2 -124.1006154047
1 ^1A2 -124.1902044547
2 ^1A2 -124.1855173362
3 ^1A2 -124.1251882910
1 ^3A2 -124.1921666962
2 ^3A2 -124.1915385447
3 ^3A2 -124.1490496882
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 57920.512 14551.518
Date and time (Linux) : Wed Jan 22 17:31:12 2020
Host name : nazare089.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 16 hours 5 minutes 28 seconds
Total wall time used in DALTON: 4 hours 2 minutes 34 seconds
Date and time (Linux) : Wed Jan 22 17:31:12 2020
Host name : nazare089.cluster
Reference in New Issue Copy Permalink