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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) : Thu Jan 23 07:30:35 2020
Host name : nazare013.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/LIF/QZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVQZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=3.0 Atoms=1
Li 0.0000000 0.0000000000 0.000
Charge=9.0 Atoms=1
F 0.00000000 0.0000000000 1.500
*******************************************************************
*********** 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: 3.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 3 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
Atomic type no. 2
--------------------
Nuclear charge: 9.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 9 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: C(oo,v)
Symmetry Independent Centres
----------------------------
9 : 0.00000000 0.00000000 0.40454534 Isotope 1
3 : 0.00000000 0.00000000 -1.09545466 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
---------------
Li 7.016005
F 18.998403
Total mass: 26.014408 amu
Natural abundance: 92.500 %
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
----------------------------------------------------------------------
Li 1 3.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
F 1 9.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
----------------------------------------------------------------------
total: 2 12.0000 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
Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.0954546611
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.4045453389
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 Li z 3
2 F z 6
Symmetry B1 ( 2)
3 Li x 1
4 F x 4
Symmetry B2 ( 3)
5 Li y 2
6 F y 5
Interatomic separations (in Angstrom):
--------------------------------------
Li F
------ ------
Li : 0.000000
F : 0.793766 0.000000
Max interatomic separation is 0.7938 Angstrom ( 1.5000 Bohr)
between atoms 2 and 1, "F " and "Li ".
Min YX interatomic separation is 0.7938 Angstrom ( 1.5000 Bohr)
@ WARNING: Number of short HX and YX bond lengths: 0 1
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
@ WARNING: but "Angstrom" was not specified in .mol file
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F Li 0.793766
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 3.228329 0.000000 1.000000 0.000000
IC 3.228329 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 156545.06 MHz ( 5.221781 cm-1)
@ Nuclear repulsion energy : 18.000000000000 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 60 32 32 16
Symmetry A1 ( 1)
1 Li s 1
2 Li s 2
3 Li s 3
4 Li s 4
5 Li s 5
6 Li pz 8
7 Li pz 11
8 Li pz 14
9 Li pz 17
10 Li dxx 18
11 Li dyy 21
12 Li dzz 23
13 Li dxx 24
14 Li dyy 27
15 Li dzz 29
16 Li dxx 30
17 Li dyy 33
18 Li dzz 35
19 Li fxxz 38
20 Li fyyz 43
21 Li fzzz 45
22 Li fxxz 48
23 Li fyyz 53
24 Li fzzz 55
25 Li g500 56
26 Li g500 59
27 Li g500 61
28 Li g500 66
29 Li g500 68
30 Li 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 Li px 6
62 Li px 9
63 Li px 12
64 Li px 15
65 Li dxz 20
66 Li dxz 26
67 Li dxz 32
68 Li fxxx 36
69 Li fxyy 39
70 Li fxzz 41
71 Li fxxx 46
72 Li fxyy 49
73 Li fxzz 51
74 Li g500 58
75 Li g500 63
76 Li 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 Li py 7
94 Li py 10
95 Li py 13
96 Li py 16
97 Li dyz 22
98 Li dyz 28
99 Li dyz 34
100 Li fxxy 37
101 Li fyyy 42
102 Li fyzz 44
103 Li fxxy 47
104 Li fyyy 52
105 Li fyzz 54
106 Li g500 60
107 Li g500 67
108 Li 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 Li dxy 19
126 Li dxy 25
127 Li dxy 31
128 Li fxyz 40
129 Li fxyz 50
130 Li g500 57
131 Li g500 62
132 Li 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 0.35454407 0.90116107 3.00594978
Time used in DERHAM is 0.11 seconds
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 11673137 ( 24.0% )
HERMIT - Megabytes written: 133.668
Time used in TWOINT is 3.87 seconds
Total CPU time used in HERMIT: 4.15 seconds
Total wall time used in HERMIT: 1.05 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
-26.385978 -2.930256 -1.359953 -0.528216 -0.179379
-0.105418
Huckel EWMO eigenvalues for symmetry : 2
-0.745388 -0.114612
Huckel EWMO eigenvalues for symmetry : 3
-0.745388 -0.114612
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Thu Jan 23 07:30:36 2020
Host name : nazare013.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 12
@ 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 6 | 4 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 12 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 1.11 seconds
WALL time used in FORMSUP is 0.53 seconds
@ 1 -105.562264527 3.62D+00 -1.06D+02 4 1 1 0
Virial theorem: -V/T = 1.933143
@ MULPOP Li 0.85; F -0.85;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -105.967477363 7.86D-01 -4.05D-01 4 1 1 0
Virial theorem: -V/T = 1.964785
@ MULPOP Li 0.38; F -0.38;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -106.022694211 3.35D-01 -5.52D-02 4 1 1 0
Virial theorem: -V/T = 1.958932
@ MULPOP Li 0.29; F -0.29;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -106.037256962 1.69D-01 -1.46D-02 4 1 1 0
Virial theorem: -V/T = 1.965317
@ MULPOP Li 0.21; F -0.21;
4 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 5 -106.042354080 6.71D-02 -5.10D-03 4 1 1 0
Virial theorem: -V/T = 1.964625
@ MULPOP Li 0.19; F -0.19;
5 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 6 -106.044007117 1.87D-02 -1.65D-03 4 1 1 0
Virial theorem: -V/T = 1.965076
@ MULPOP Li 0.16; F -0.16;
-----------------------------------------------------------------------------
@ 7 -106.044099882 4.02D-03 -9.28D-05 4 1 1 0
Virial theorem: -V/T = 1.965019
@ MULPOP Li 0.16; F -0.16;
-----------------------------------------------------------------------------
@ 8 -106.044103855 1.34D-03 -3.97D-06 4 1 1 0
Virial theorem: -V/T = 1.965055
@ MULPOP Li 0.16; F -0.16;
-----------------------------------------------------------------------------
@ 9 -106.044104148 1.81D-04 -2.94D-07 4 1 1 0
Virial theorem: -V/T = 1.965045
@ MULPOP Li 0.16; F -0.16;
-----------------------------------------------------------------------------
@ 10 -106.044104156 2.53D-05 -7.66D-09 4 1 1 0
Virial theorem: -V/T = 1.965046
@ MULPOP Li 0.16; F -0.16;
-----------------------------------------------------------------------------
@ 11 -106.044104156 3.92D-06 -1.52D-10 4 1 1 0
Virial theorem: -V/T = 1.965045
@ MULPOP Li 0.16; F -0.16;
-----------------------------------------------------------------------------
@ 12 -106.044104156 9.42D-07 -2.69D-12 4 1 1 0
@ *** DIIS converged in 12 iterations !
@ Converged SCF energy, gradient: -106.044104155843 9.42D-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 : 12
Orbital occupations : 4 1 1 0
Sym Hartree-Fock orbital energies
1 A1 -26.19017561 -2.71252271 -1.33809075 -0.38871465 0.01591407
0.04143676 0.07956373 0.13797958 0.17610785 0.18638620
0.21776836 0.34813886 0.43854110 0.45630814 0.48157743
0.50125872 0.56584055 0.73831561 0.89126072 0.99136507
1.00919711 1.11024311 1.20553962 1.27362374
2 B1 -0.68174065 0.03641826 0.13250007 0.18748629 0.35294789
0.46403565 0.50391678 0.53865022 0.73936232 0.99525621
1.18964168 1.27052359 1.32784082 1.37741589 1.39440181
1.74419733 2.13718786 2.68731872 3.59457397 4.07450421
4.80632494
3 B2 -0.68174065 0.03641826 0.13250007 0.18748629 0.35294789
0.46403565 0.50391678 0.53865022 0.73936232 0.99525621
1.18964168 1.27052359 1.32784082 1.37741589 1.39440181
1.74419733 2.13718786 2.68731872 3.59457397 4.07450421
4.80632494
4 A2 0.17610785 0.48157743 0.50125872 1.00919711 1.20553962
1.27362374 1.33552507 1.98054290 2.59584007 4.89157867
6.09224899 11.85923287 11.97511408 15.20496703 15.53266260
31.93820384
E(LUMO) : 0.01591407 au (symmetry 1)
- E(HOMO) : -0.38871465 au (symmetry 1)
------------------------------------------
gap : 0.40462872 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 2.578 0.900
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -106.044104155843
@ Nuclear repulsion: 18.000000000000
@ Electronic energy: -124.044104155843
@ Final gradient norm: 0.000000942161
Date and time (Linux) : Thu Jan 23 07:30:37 2020
Host name : nazare013.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 23Jan20 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :s -0.0011 -1.0003 0.1806 0.0536 -0.0181 0.0167 0.0225
2 Li :s -0.0016 -0.1977 -0.3454 0.6394 -0.1393 0.0331 -0.1534
3 Li :s -0.0030 -0.2079 -0.1075 -0.1919 -16.8818 11.0111 40.2988
4 Li :s -0.0041 -0.1830 -0.0991 0.4189 29.2694 -27.1475 -67.6851
5 Li :s 0.0001 0.0059 0.0033 -0.0223 -3.8699 2.8658 6.1629
6 Li :pz -0.0002 -0.1091 -0.1058 0.3511 -0.0148 0.0013 -0.0044
7 Li :pz -0.0027 0.2631 0.1431 -0.1203 -0.2742 -3.1437 1.1822
8 Li :pz -0.0001 0.0071 0.0033 -0.0369 -0.1820 -1.1692 1.1236
9 Li :pz 0.0000 -0.0014 -0.0007 0.0046 0.5088 1.4221 -0.6687
10 Li :dxx 0.0003 0.0115 0.0112 -0.0303 0.0303 0.0522 -0.0609
11 Li :dyy 0.0003 0.0115 0.0112 -0.0303 0.0303 0.0522 -0.0609
12 Li :dzz 0.0001 0.0014 0.0001 0.0106 -0.0194 -0.3168 0.1220
13 Li :dxx 0.0009 0.0540 0.0222 -0.0055 -0.1017 0.7245 0.0809
14 Li :dyy 0.0009 0.0540 0.0222 -0.0055 -0.1017 0.7245 0.0809
15 Li :dzz 0.0008 0.0613 0.0281 -0.0071 -0.0009 1.2394 -0.3199
16 Li :dxx 0.0006 0.0284 0.0157 -0.0590 -3.1787 3.1377 7.3923
17 Li :dyy 0.0006 0.0284 0.0157 -0.0590 -3.1787 3.1377 7.3923
18 Li :dzz 0.0006 0.0285 0.0139 -0.0883 -3.1774 3.0211 7.4811
19 Li :fxxz 0.0002 -0.0239 -0.0124 0.0209 0.0045 0.1593 -0.0275
20 Li :fyyz 0.0002 -0.0239 -0.0124 0.0209 0.0045 0.1593 -0.0275
21 Li :fzzz 0.0002 -0.0241 -0.0141 0.0269 -0.0059 0.0926 0.0037
22 Li :fxxz 0.0002 -0.0193 -0.0119 0.0139 0.0437 0.3425 -0.1667
23 Li :fyyz 0.0002 -0.0193 -0.0119 0.0139 0.0437 0.3425 -0.1667
24 Li :fzzz 0.0002 -0.0181 -0.0112 0.0072 0.0465 0.3481 -0.1694
25 Li :g500 -0.0000 -0.0010 -0.0000 -0.0023 0.0058 -0.0031 -0.0116
26 Li :g500 -0.0000 -0.0019 -0.0000 -0.0045 0.0116 -0.0061 -0.0231
27 Li :g500 -0.0000 -0.0025 -0.0001 -0.0036 -0.0005 -0.0671 0.0224
28 Li :g500 -0.0000 -0.0010 -0.0000 -0.0023 0.0058 -0.0031 -0.0116
29 Li :g500 -0.0000 -0.0025 -0.0001 -0.0036 -0.0005 -0.0671 0.0224
30 Li :g500 0.0000 -0.0015 -0.0005 -0.0012 -0.0074 -0.0697 0.0378
31 F :s -1.0018 0.0095 0.0074 0.0005 0.0002 0.0028 -0.0016
32 F :s -0.0094 -0.3301 -0.9015 0.1929 0.0063 -0.0111 0.0092
33 F :s -0.0006 -0.0181 -0.0027 0.0050 -0.0074 -0.0442 0.0358
34 F :s 0.0032 0.0681 -0.0179 -0.0187 -0.0534 0.0225 0.1706
35 F :s 0.0044 0.1643 -0.0059 -0.1506 0.4885 2.8196 -1.7910
36 F :pz 0.0005 0.2167 -0.1652 -0.9485 0.0961 -0.0541 0.1306
37 F :pz 0.0008 0.0271 0.0070 -0.0459 -0.0148 0.0666 0.0425
38 F :pz -0.0009 -0.1001 0.0522 0.0906 0.0691 -0.2991 -0.1596
39 F :pz -0.0004 -0.0789 0.0143 -0.0522 -0.0611 -0.4319 0.3622
46 F :dxx -0.0000 -0.0041 -0.0065 -0.0057 -0.0155 -0.0382 0.0542
47 F :dyy -0.0000 -0.0041 -0.0065 -0.0057 -0.0155 -0.0382 0.0542
48 F :dzz 0.0001 0.0017 -0.0056 -0.0153 -0.0139 -0.0190 0.0597
52 F :fxxz 0.0000 0.0048 -0.0012 -0.0114 -0.0061 0.0212 0.0179
53 F :fyyz 0.0000 0.0048 -0.0012 -0.0114 -0.0061 0.0212 0.0179
54 F :fzzz 0.0000 0.0067 -0.0020 -0.0123 -0.0064 0.0215 0.0178
Orbital 8 9 10 11 12 13 14
1 Li :s -0.0022 -0.0000 0.0385 0.0354 0.0294 -0.1404 0.2458
2 Li :s 0.0260 -0.0000 0.1374 0.2983 0.1909 -0.4295 0.3348
3 Li :s 20.9996 -0.0000 36.3978 52.8672 -28.5946 62.9417 9.2805
4 Li :s -54.3785 0.0000 -66.9823 -76.4425 89.8739 -87.7684 -26.3802
5 Li :s 3.6700 -0.0000 4.2613 4.7567 -4.2031 4.2553 1.2147
6 Li :pz -0.0431 0.0000 -0.0584 0.0259 0.0282 0.0706 0.0259
7 Li :pz -7.5618 0.0000 -2.0744 5.4784 17.2517 8.5283 -4.3630
8 Li :pz -2.9989 0.0000 -0.4989 2.2742 3.3301 1.6330 0.0651
9 Li :pz 1.2253 0.0000 0.1384 -0.7130 -0.8259 -0.3993 -0.0386
10 Li :dxx 0.0584 0.4248 0.2620 -0.2535 -0.3115 0.5468 -0.1131
11 Li :dyy 0.0584 -0.4248 0.2620 -0.2535 -0.3115 0.5468 -0.1131
12 Li :dzz -0.5016 0.0000 -0.6373 0.8873 1.0610 0.9510 -1.1161
13 Li :dxx 2.0920 -1.9110 -0.3943 -0.3353 -3.8156 -3.7266 -0.1480
14 Li :dyy 2.0920 1.9110 -0.3943 -0.3353 -3.8156 -3.7266 -0.1480
15 Li :dzz 1.8334 -0.0000 2.8272 -3.3138 -3.6714 -2.8027 3.6862
16 Li :dxx 6.3069 0.9266 8.3109 8.5513 -11.4666 10.9942 3.6598
17 Li :dyy 6.3069 -0.9266 8.3109 8.5513 -11.4666 10.9942 3.6598
18 Li :dzz 6.7851 -0.0000 6.9349 9.4169 -11.8398 10.5938 2.8787
19 Li :fxxz 0.3883 0.0068 0.1495 -0.2644 -0.8351 -0.0444 -0.3970
20 Li :fyyz 0.3883 -0.0068 0.1495 -0.2644 -0.8351 -0.0444 -0.3970
21 Li :fzzz 0.2295 -0.0000 0.0819 -0.1010 -0.4928 0.0348 -0.2407
22 Li :fxxz 0.8326 -0.0179 0.1756 -0.6694 -1.9208 -1.2236 0.9217
23 Li :fyyz 0.8326 0.0179 0.1756 -0.6694 -1.9208 -1.2236 0.9217
24 Li :fzzz 0.8498 -0.0000 0.2481 -0.7604 -1.8911 -0.7940 -0.1494
25 Li :g500 -0.0369 0.1452 0.0746 -0.0437 0.0232 0.1624 0.0731
26 Li :g500 -0.0739 -0.0000 0.1492 -0.0874 0.0463 0.3247 0.1463
27 Li :g500 -0.1036 0.1451 -0.0996 0.1822 0.1633 0.3992 -0.3243
28 Li :g500 -0.0369 -0.1452 0.0746 -0.0437 0.0232 0.1624 0.0731
29 Li :g500 -0.1036 -0.1451 -0.0996 0.1822 0.1633 0.3992 -0.3243
30 Li :g500 -0.0795 0.0000 -0.1775 0.2388 0.1693 0.2686 -0.4442
31 F :s 0.0105 0.0000 -0.0072 0.0009 -0.0224 -0.0265 0.0281
32 F :s 0.1142 0.0000 -0.0343 -0.0483 0.0592 0.0036 0.1369
33 F :s -0.1393 0.0000 0.0810 0.0232 0.3294 0.4254 -0.4513
34 F :s 0.1412 0.0000 0.2138 0.1250 -0.0452 1.6837 -2.8481
35 F :s 6.8638 -0.0000 0.8387 -5.6692 -15.9790 -13.8845 13.2944
36 F :pz 0.0183 -0.0000 0.0542 -0.1803 0.1040 -0.0121 0.0589
37 F :pz 0.1894 0.0000 0.0457 0.0234 -0.4112 0.0562 -0.1007
38 F :pz -0.8431 -0.0000 -0.2121 -0.0667 1.8012 -0.2485 0.3945
39 F :pz -0.9787 0.0000 -0.3558 1.0735 2.2231 1.0768 0.7894
40 F :dxx -0.0036 0.0002 0.0029 0.0002 0.0092 0.0096 -0.0105
41 F :dyy -0.0036 -0.0002 0.0029 0.0002 0.0092 0.0096 -0.0105
42 F :dzz -0.0034 0.0000 0.0019 -0.0013 0.0086 0.0128 -0.0109
43 F :dxx -0.0101 0.0007 0.0066 0.0034 0.0252 0.0310 -0.0356
44 F :dyy -0.0101 -0.0007 0.0066 0.0034 0.0252 0.0310 -0.0356
45 F :dzz -0.0120 0.0000 0.0038 0.0003 0.0252 0.0352 -0.0331
46 F :dxx -0.1028 0.0017 0.0851 0.0594 0.2769 0.5845 -0.7919
47 F :dyy -0.1028 -0.0017 0.0851 0.0594 0.2769 0.5845 -0.7919
48 F :dzz -0.0613 0.0000 0.1031 0.0329 0.1822 0.6015 -0.8058
52 F :fxxz 0.0621 -0.0007 0.0124 0.0174 -0.1356 0.0268 -0.0167
53 F :fyyz 0.0621 0.0007 0.0124 0.0174 -0.1356 0.0268 -0.0167
54 F :fzzz 0.0635 0.0000 0.0131 0.0179 -0.1373 0.0239 -0.0176
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :px -0.1466 0.0022 -0.0186 -0.0245 -0.0412 0.0013 0.0000
2 Li :px 0.2408 0.3297 -0.8619 0.1594 2.0305 4.5468 -0.0000
3 Li :px -0.0030 0.7703 -2.5321 0.9593 2.7194 0.1845 -0.0000
4 Li :px 0.0006 -1.4103 1.2704 -0.3856 -0.8360 -0.0301 0.0000
5 Li :dxz -0.0347 0.1337 -0.0461 0.9606 0.1255 1.3024 -0.0000
6 Li :dxz 0.0443 -0.1731 -0.8944 -3.9707 2.4422 -3.3404 -0.0000
7 Li :dxz -0.0119 0.0927 0.4841 1.8270 -0.5915 0.7373 0.0000
8 Li :fxxx -0.0199 -0.0116 0.0334 -0.0123 -0.0624 0.0257 0.0860
9 Li :fxyy -0.0199 -0.0116 0.0334 -0.0123 -0.0624 0.0257 -0.2579
10 Li :fxzz -0.0283 0.0397 -0.1005 0.0632 0.2552 -0.0070 -0.0000
11 Li :fxxx -0.0205 -0.0735 0.2062 -0.0706 -0.5723 -0.6112 -0.2656
12 Li :fxyy -0.0205 -0.0735 0.2062 -0.0706 -0.5723 -0.6112 0.7968
13 Li :fxzz -0.0151 -0.0548 0.1682 -0.1148 -0.3376 0.7673 0.0000
14 Li :g500 -0.0030 0.0206 0.0512 0.3058 -0.1218 0.4219 0.0038
15 Li :g500 -0.0030 0.0206 0.0512 0.3058 -0.1218 0.4219 -0.0113
16 Li :g500 -0.0043 0.0349 0.0149 0.3226 -0.0269 0.5240 -0.0000
17 F :px -0.9193 0.0410 0.1257 -0.0838 0.2035 0.0245 -0.0000
18 F :px -0.0135 0.0343 -0.0874 0.0673 0.1612 -0.4090 -0.0000
19 F :px 0.0535 -0.1486 0.3781 -0.3235 -0.6677 1.7173 0.0000
20 F :px -0.0070 -0.2810 0.7703 -0.2011 -2.1146 -4.3500 0.0000
23 F :dxz 0.0292 0.0093 -0.0404 -0.0003 0.0816 -0.0176 -0.0000
27 F :fxxx -0.0064 0.0138 -0.0332 0.0325 0.0588 -0.1640 -0.0027
28 F :fxyy -0.0064 0.0138 -0.0332 0.0325 0.0588 -0.1640 0.0082
29 F :fxzz -0.0149 0.0146 -0.0329 0.0321 0.0633 -0.1655 -0.0000
Orbital 8 9 10 11
1 Li :px 0.1045 0.2678 0.0572 -0.1149
2 Li :px -0.3984 11.3018 -18.9288 -8.0779
3 Li :px 1.2413 2.1121 -0.4329 0.4218
4 Li :px -0.3440 -0.5226 0.0617 -0.1225
5 Li :dxz 1.9862 0.5884 -4.3473 1.0878
6 Li :dxz -8.2442 5.1597 5.0696 -9.4308
7 Li :dxz 1.5343 -0.6844 -0.7582 1.0002
8 Li :fxxx -0.0318 -0.2468 0.5583 0.5278
9 Li :fxyy -0.0318 -0.2468 0.5583 0.5278
10 Li :fxzz 0.2392 0.5965 -0.6784 -0.2642
11 Li :fxxx -0.1173 -1.3481 1.5626 0.4250
12 Li :fxyy -0.1173 -1.3481 1.5626 0.4250
13 Li :fxzz -0.5932 -0.7399 0.4049 0.2960
14 Li :g500 0.5927 -0.2078 -1.0141 0.6458
15 Li :g500 0.5927 -0.2078 -1.0141 0.6458
16 Li :g500 0.6312 0.0240 -1.2783 0.7978
17 F :px 0.1995 -0.3370 -0.0317 -0.3322
18 F :px 0.3557 0.2291 0.2465 0.1644
19 F :px -1.5551 -0.9836 -1.0632 -0.9159
20 F :px 0.6418 -7.2876 14.0466 5.2223
21 F :dxz -0.0017 -0.0077 0.0081 0.0148
22 F :dxz -0.0112 0.0045 -0.0123 -0.0325
23 F :dxz -0.0233 0.2169 -0.3010 -0.4356
27 F :fxxx 0.1518 0.0713 0.1230 0.1101
28 F :fxyy 0.1518 0.0713 0.1230 0.1101
29 F :fxzz 0.1561 0.0714 0.1342 0.1232
30 F :g500 0.0007 -0.0057 0.0069 0.0124
31 F :g500 0.0007 -0.0057 0.0069 0.0124
32 F :g500 0.0003 -0.0050 0.0068 0.0128
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :py -0.1466 0.0022 -0.0186 -0.0245 -0.0412 0.0013 0.0000
2 Li :py 0.2408 0.3297 -0.8619 0.1594 2.0305 4.5468 -0.0000
3 Li :py -0.0030 0.7703 -2.5321 0.9593 2.7194 0.1845 -0.0000
4 Li :py 0.0006 -1.4103 1.2704 -0.3856 -0.8360 -0.0301 0.0000
5 Li :dyz -0.0347 0.1337 -0.0461 0.9606 0.1255 1.3024 -0.0000
6 Li :dyz 0.0443 -0.1731 -0.8944 -3.9707 2.4422 -3.3404 -0.0000
7 Li :dyz -0.0119 0.0927 0.4841 1.8270 -0.5915 0.7373 -0.0000
8 Li :fxxy -0.0199 -0.0116 0.0334 -0.0123 -0.0624 0.0257 -0.2579
9 Li :fyyy -0.0199 -0.0116 0.0334 -0.0123 -0.0624 0.0257 0.0860
10 Li :fyzz -0.0283 0.0397 -0.1005 0.0632 0.2552 -0.0070 -0.0000
11 Li :fxxy -0.0205 -0.0735 0.2062 -0.0706 -0.5723 -0.6112 0.7968
12 Li :fyyy -0.0205 -0.0735 0.2062 -0.0706 -0.5723 -0.6112 -0.2656
13 Li :fyzz -0.0151 -0.0548 0.1682 -0.1148 -0.3376 0.7673 0.0000
14 Li :g500 -0.0030 0.0206 0.0512 0.3058 -0.1218 0.4219 -0.0113
15 Li :g500 -0.0030 0.0206 0.0512 0.3058 -0.1218 0.4219 0.0038
16 Li :g500 -0.0043 0.0349 0.0149 0.3226 -0.0269 0.5240 -0.0000
17 F :py -0.9193 0.0410 0.1257 -0.0838 0.2035 0.0245 -0.0000
18 F :py -0.0135 0.0343 -0.0874 0.0673 0.1612 -0.4090 -0.0000
19 F :py 0.0535 -0.1486 0.3781 -0.3235 -0.6677 1.7173 0.0000
20 F :py -0.0070 -0.2810 0.7703 -0.2011 -2.1146 -4.3500 0.0000
23 F :dyz 0.0292 0.0093 -0.0404 -0.0003 0.0816 -0.0176 -0.0000
27 F :fxxy -0.0064 0.0138 -0.0332 0.0325 0.0588 -0.1640 0.0082
28 F :fyyy -0.0064 0.0138 -0.0332 0.0325 0.0588 -0.1640 -0.0027
29 F :fyzz -0.0149 0.0146 -0.0329 0.0321 0.0633 -0.1655 -0.0000
Orbital 8 9 10 11
1 Li :py 0.1045 0.2678 0.0572 -0.1149
2 Li :py -0.3984 11.3018 -18.9288 -8.0779
3 Li :py 1.2413 2.1121 -0.4329 0.4218
4 Li :py -0.3440 -0.5226 0.0617 -0.1225
5 Li :dyz 1.9862 0.5884 -4.3473 1.0878
6 Li :dyz -8.2442 5.1597 5.0696 -9.4308
7 Li :dyz 1.5343 -0.6844 -0.7582 1.0002
8 Li :fxxy -0.0318 -0.2468 0.5583 0.5278
9 Li :fyyy -0.0318 -0.2468 0.5583 0.5278
10 Li :fyzz 0.2392 0.5965 -0.6784 -0.2642
11 Li :fxxy -0.1173 -1.3481 1.5626 0.4250
12 Li :fyyy -0.1173 -1.3481 1.5626 0.4250
13 Li :fyzz -0.5932 -0.7399 0.4049 0.2960
14 Li :g500 0.5927 -0.2078 -1.0141 0.6458
15 Li :g500 0.5927 -0.2078 -1.0141 0.6458
16 Li :g500 0.6312 0.0240 -1.2783 0.7978
17 F :py 0.1995 -0.3370 -0.0317 -0.3322
18 F :py 0.3557 0.2291 0.2465 0.1644
19 F :py -1.5551 -0.9836 -1.0632 -0.9159
20 F :py 0.6418 -7.2876 14.0466 5.2223
21 F :dyz -0.0017 -0.0077 0.0081 0.0148
22 F :dyz -0.0112 0.0045 -0.0123 -0.0325
23 F :dyz -0.0233 0.2169 -0.3010 -0.4356
27 F :fxxy 0.1518 0.0713 0.1230 0.1101
28 F :fyyy 0.1518 0.0713 0.1230 0.1101
29 F :fyzz 0.1561 0.0714 0.1342 0.1232
30 F :g500 0.0007 -0.0057 0.0069 0.0124
31 F :g500 0.0007 -0.0057 0.0069 0.0124
32 F :g500 0.0003 -0.0050 0.0068 0.0128
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :dxy -0.8496 1.7714 -0.6809 -3.0413 0.0014 0.0000 -0.0505
2 Li :dxy 3.8220 -8.3162 2.7810 11.3813 1.1834 -0.0000 0.7878
3 Li :dxy -1.8531 1.7010 -0.5644 -1.4193 -0.1277 0.0000 -0.0822
4 Li :fxyz -0.0137 -0.1936 -0.5123 -0.0491 0.8939 0.0000 1.5376
5 Li :fxyz 0.0358 0.4847 1.2655 0.0567 -0.4609 -0.0000 -0.9685
6 Li :g500 -0.2904 0.6341 -0.1953 -1.0604 -0.2367 -0.2887 -0.0449
7 Li :g500 -0.2904 0.6341 -0.1953 -1.0604 -0.2367 0.2887 -0.0449
8 Li :g500 -0.2902 0.6131 -0.2543 -1.0918 0.5542 0.0000 -0.3250
9 F :dxy -0.0004 -0.0031 -0.0015 -0.0054 0.0176 -0.0000 0.0101
10 F :dxy -0.0014 0.0030 0.0173 -0.0120 -0.0294 0.0000 -0.0034
11 F :dxy -0.0033 0.0403 0.1560 -0.0359 -0.4247 0.0000 -0.1101
13 F :fxyz 0.0015 -0.0055 -0.0142 0.0155 0.0134 -0.0000 0.0285
14 F :g500 -0.0001 -0.0017 -0.0037 -0.0012 0.0140 0.0003 0.0053
15 F :g500 -0.0001 -0.0017 -0.0037 -0.0012 0.0140 -0.0003 0.0053
16 F :g500 -0.0001 -0.0024 -0.0035 -0.0022 0.0147 -0.0000 0.0055
Orbital 8 9 10
1 Li :dxy -0.9411 -1.0909 0.0928
2 Li :dxy 9.8436 -1.4767 2.5679
3 Li :dxy -0.9522 0.1236 -0.2354
4 Li :fxyz -0.2328 -1.4055 0.1511
5 Li :fxyz 0.1064 0.5268 -0.1222
6 Li :g500 -1.0778 0.2440 -0.2877
7 Li :g500 -1.0778 0.2440 -0.2877
8 Li :g500 -1.1312 -0.1653 -0.3697
9 F :dxy 0.0083 -0.0076 -0.0457
10 F :dxy 0.0311 0.1980 0.0085
11 F :dxy 0.1865 2.0176 -0.0546
12 F :fxyz -0.0067 0.0031 -0.0883
13 F :fxyz 0.0105 -0.0117 1.1079
14 F :g500 -0.0021 -0.0367 -0.0288
15 F :g500 -0.0021 -0.0367 -0.0288
16 F :g500 -0.0004 -0.0338 -0.0384
Total CPU time used in SIRIUS : 2.67 seconds
Total wall time used in SIRIUS : 0.92 seconds
Date and time (Linux) : Thu Jan 23 07:30:37 2020
Host name : nazare013.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
NOTE: 1 warnings have been issued.
Check output, result, and error files for "WARNING".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 286
Number of t2 amplitudes : 87654
Total number of amplitudes in ccsd : 87940
Iter. 1: Coupled cluster MP2 energy : -106.4319383333465652
Iter. 1: Coupled cluster CC2 energy : -106.4316966002645302
Iter. 2: Coupled cluster CC2 energy : -106.4357812081996997
Iter. 3: Coupled cluster CC2 energy : -106.4376514804540079
Iter. 4: Coupled cluster CC2 energy : -106.4380515637583073
Iter. 5: Coupled cluster CC2 energy : -106.4380391624384572
Iter. 6: Coupled cluster CC2 energy : -106.4381924183364134
Iter. 7: Coupled cluster CC2 energy : -106.4382283945046765
Iter. 8: Coupled cluster CC2 energy : -106.4382225405810658
Iter. 9: Coupled cluster CC2 energy : -106.4382213896001872
Iter. 10: Coupled cluster CC2 energy : -106.4382201059564039
Iter. 11: Coupled cluster CC2 energy : -106.4382192897997470
Iter. 12: Coupled cluster CC2 energy : -106.4382195709686556
Iter. 13: Coupled cluster CC2 energy : -106.4382194962296637
Iter. 14: Coupled cluster CC2 energy : -106.4382193137011399
Iter. 15: Coupled cluster CC2 energy : -106.4382192778961667
Iter. 16: Coupled cluster CC2 energy : -106.4382192992483027
Iter. 17: Coupled cluster CC2 energy : -106.4382192956129956
CC2 energy converged to within 0.10D-07 is -106.438219295613
Final 2-norm of the CC vector function: 1.27595686D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.0441041558
Total MP2 energy: -106.4319383333
Total CC2 energy: -106.4382192956
+--------------------------------------------+
! 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: 87940
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.169
Start vector guessed from diagonal
... selected element no.170
Start vector guessed from diagonal
... selected element no.171
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1466363893 3.9901791289
2 0.2085347947 5.6745204192
3 0.2400595507 6.5323526660
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.291582906295289
@@ 1 2 -106.229684500931128
@@ 1 3 -106.198159744962837
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9902 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6105 %
Double Excitation Contribution : 9.3895 %
||T1||/||T2|| : 3.1065
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 169 | | 0.699536 |
| 1 1 | 3 4 | 171 | | 0.571266 |
| 1 1 | 7 4 | 175 | | -0.206758 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 169 169 | 14365 | -0.084756 |
| 1 1 1 1 | 3 1 4 4 | 171 169 | 14704 | -0.156504 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | 15394 | 0.093215 |
| 1 1 1 1 | 3 3 4 4 | 171 171 | 14706 | -0.071009 |
| 1 1 1 1 | 7 3 4 4 | 175 171 | 15396 | 0.077481 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9539
Printed all single excitations greater than 0.190379
Printed all double excitations greater than 0.061285
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.6745 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5755 %
Double Excitation Contribution : 9.4245 %
||T1||/||T2|| : 3.1001
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 4 | 170 | | 0.825194 |
| 1 1 | 4 4 | 172 | | -0.427601 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 170 169 | 14534 | -0.108149 |
| 1 1 1 1 | 3 2 4 4 | 171 170 | 14705 | -0.112386 |
| 1 1 1 1 | 7 2 4 4 | 175 170 | 15395 | 0.101060 |
| 1 1 1 1 | 13 2 4 4 | 181 170 | 16460 | 0.076952 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9509
Printed all single excitations greater than 0.190342
Printed all double excitations greater than 0.061399
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.5324 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4409 %
Double Excitation Contribution : 8.5591 %
||T1||/||T2|| : 3.2686
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 169 | | 0.630177 |
| 1 1 | 3 4 | 171 | | -0.606378 |
| 1 1 | 6 4 | 174 | | 0.240902 |
| 1 1 | 7 4 | 175 | | 0.252228 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 169 169 | 14365 | -0.097805 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | 15394 | 0.062297 |
| 1 1 1 1 | 13 1 4 4 | 181 169 | 16459 | 0.063139 |
| 1 1 1 1 | 3 3 4 4 | 171 171 | 14706 | 0.084521 |
| 1 1 1 1 | 7 3 4 4 | 175 171 | 15396 | -0.098883 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9596
Printed all single excitations greater than 0.191249
Printed all double excitations greater than 0.058512
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 175594
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.169
Start vector guessed from diagonal
... selected element no.170
Start vector guessed from diagonal
... selected element no.171
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1310714329 3.5666351185
2 0.2069874256 5.6324143650
3 0.2369668287 6.4481954195
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.307147862753766
@@ 1 2 -106.231231869999320
@@ 1 3 -106.201252466959161
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5666 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3382 %
Double Excitation Contribution (+/-): 0.4858 % / 1.1760 %
||T1||/||T2|| : 7.6926
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 169 | | 0.672199 |
| 1 1 | 3 4 | 171 | | 0.621728 |
| 1 1 | 7 4 | 175 | | -0.296337 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | 0.027651 |
| 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | 0.027862 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9632
Printed all single excitations greater than 0.198331
Printed all double excitations greater than 0.025782
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.6324 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1541 %
Double Excitation Contribution (+/-): 0.6225 % / 2.2235 %
||T1||/||T2|| : 5.8428
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 4 | 170 | | 0.840282 |
| 1 1 | 4 4 | 172 | | -0.452541 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 170 169 | (-) 14534 | 0.051315 |
| 1 1 1 1 | 3 2 4 4 | 171 170 | (-) 14705 | -0.058607 |
| 1 1 1 1 | 7 2 4 4 | 175 170 | (-) 15395 | 0.048313 |
| 1 1 1 1 | 13 2 4 4 | 181 170 | (-) 16460 | 0.038611 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9596
Printed all single excitations greater than 0.197134
Printed all double excitations greater than 0.033740
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.4482 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6821 %
Double Excitation Contribution (+/-): 0.6683 % / 2.6496 %
||T1||/||T2|| : 5.3981
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 169 | | 0.707184 |
| 1 1 | 3 4 | 171 | | -0.565136 |
| 1 1 | 6 4 | 174 | | 0.212500 |
| 1 1 | 7 4 | 175 | | 0.279604 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 4 4 | 171 169 | (-) 14704 | -0.093695 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | 0.060798 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.196654
Printed all double excitations greater than 0.036430
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 80948
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 94
Start vector guessed from diagonal
... selected element no. 95
Start vector guessed from diagonal
... selected element no. 96
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2041084181 5.5540725856
2 0.2744426543 7.4679645089
3 0.3122809186 8.4975960573
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.234110877507135
@@ 2 2 -106.163776641344640
@@ 2 3 -106.125938377020518
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5541 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5746 %
Double Excitation Contribution : 9.4254 %
||T1||/||T2|| : 3.0999
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.807688 |
| 2 1 | 2 4 | 95 | | 0.469169 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 25 4 3 | 111 137 | 26767 | -0.108929 |
| 2 1 1 1 | 20 25 4 3 | 113 137 | 26769 | -0.119320 |
| 2 1 1 1 | 24 25 4 3 | 117 137 | 26773 | 0.097487 |
| 2 1 1 1 | 30 25 4 3 | 123 137 | 26779 | 0.073314 |
| 2 1 1 1 | 7 27 1 3 | 7 139 | 27055 | -0.066032 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9580
Printed all single excitations greater than 0.190341
Printed all double excitations greater than 0.061402
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4680 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2379 %
Double Excitation Contribution : 9.7621 %
||T1||/||T2|| : 3.0403
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | -0.472025 |
| 2 1 | 2 4 | 95 | | 0.772310 |
| 2 1 | 4 4 | 97 | | 0.258197 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 25 4 3 | 111 137 | 26767 | 0.069247 |
| 2 1 1 1 | 20 25 4 3 | 113 137 | 26769 | 0.071509 |
| 2 1 1 1 | 5 27 1 3 | 5 139 | 27053 | -0.099448 |
| 2 1 1 1 | 7 27 1 3 | 7 139 | 27055 | -0.116495 |
| 2 1 1 1 | 11 27 1 3 | 11 139 | 27059 | 0.094028 |
| 2 1 1 1 | 17 27 1 3 | 17 139 | 27065 | 0.067236 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.189987
Printed all double excitations greater than 0.062489
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4976 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0405 %
Double Excitation Contribution : 8.9595 %
||T1||/||T2|| : 3.1877
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 4 | 96 | | 0.930924 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 28 4 3 | 95 140 | 27339 | -0.110404 |
| 2 1 1 1 | 4 28 4 3 | 97 140 | 27341 | -0.122737 |
| 2 1 1 1 | 8 28 4 3 | 101 140 | 27345 | 0.106358 |
| 2 1 1 1 | 14 28 4 3 | 107 140 | 27351 | 0.083455 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9551
Printed all single excitations greater than 0.190830
Printed all double excitations greater than 0.059865
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 161700
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 94
Start vector guessed from diagonal
... selected element no. 95
Start vector guessed from diagonal
... selected element no. 96
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2037815572 5.5451782489
2 0.2738965711 7.4531048289
3 0.3121291975 8.4934675166
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.234437738373501
@@ 2 2 -106.164322724552960
@@ 2 3 -106.126090098100875
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5452 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0732 %
Double Excitation Contribution (+/-): 0.6027 % / 2.3242 %
||T1||/||T2|| : 5.7590
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.830022 |
| 2 1 | 2 4 | 95 | | 0.490152 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.052301 |
| 2 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | 0.058870 |
| 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.050010 |
| 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | -0.037854 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.197051
Printed all double excitations greater than 0.034216
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4531 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9130 %
Double Excitation Contribution (+/-): 0.6309 % / 2.4561 %
||T1||/||T2|| : 5.6030
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | -0.497181 |
| 2 1 | 2 4 | 95 | | 0.794210 |
| 2 1 | 4 4 | 97 | | 0.278140 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | -0.037339 |
| 2 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.041270 |
| 2 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | 0.048087 |
| 2 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | 0.052524 |
| 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | -0.045275 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.196889
Printed all double excitations greater than 0.035140
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4935 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1489 %
Double Excitation Contribution (+/-): 0.6042 % / 2.2469 %
||T1||/||T2|| : 5.8373
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 4 | 96 | | 0.962319 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 28 4 3 | 95 140 | (-) 27339 | 0.054694 |
| 2 1 1 1 | 4 28 4 3 | 97 140 | (-) 27341 | 0.061320 |
| 2 1 1 1 | 8 28 4 3 | 101 140 | (-) 27345 | -0.053132 |
| 2 1 1 1 | 14 28 4 3 | 107 140 | (-) 27351 | -0.042241 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.197128
Printed all double excitations greater than 0.033770
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 80948
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 94
Start vector guessed from diagonal
... selected element no. 95
Start vector guessed from diagonal
... selected element no. 96
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2041084181 5.5540725856
2 0.2744426543 7.4679645089
3 0.3122809186 8.4975960573
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.234110877507135
@@ 3 2 -106.163776641344654
@@ 3 3 -106.125938377020546
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5541 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5746 %
Double Excitation Contribution : 9.4254 %
||T1||/||T2|| : 3.0999
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.807688 |
| 3 1 | 2 4 | 95 | | 0.469169 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 25 4 3 | 111 137 | 26767 | -0.108929 |
| 3 1 1 1 | 20 25 4 3 | 113 137 | 26769 | -0.119320 |
| 3 1 1 1 | 24 25 4 3 | 117 137 | 26773 | 0.097487 |
| 3 1 1 1 | 30 25 4 3 | 123 137 | 26779 | 0.073314 |
| 3 1 1 1 | 7 27 1 3 | 7 139 | 27055 | -0.066032 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9580
Printed all single excitations greater than 0.190341
Printed all double excitations greater than 0.061402
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4680 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2379 %
Double Excitation Contribution : 9.7621 %
||T1||/||T2|| : 3.0403
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | -0.472025 |
| 3 1 | 2 4 | 95 | | 0.772310 |
| 3 1 | 4 4 | 97 | | 0.258197 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 25 4 3 | 111 137 | 26767 | 0.069247 |
| 3 1 1 1 | 20 25 4 3 | 113 137 | 26769 | 0.071509 |
| 3 1 1 1 | 5 27 1 3 | 5 139 | 27053 | -0.099448 |
| 3 1 1 1 | 7 27 1 3 | 7 139 | 27055 | -0.116495 |
| 3 1 1 1 | 11 27 1 3 | 11 139 | 27059 | 0.094028 |
| 3 1 1 1 | 17 27 1 3 | 17 139 | 27065 | 0.067236 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.189987
Printed all double excitations greater than 0.062489
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4976 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0405 %
Double Excitation Contribution : 8.9595 %
||T1||/||T2|| : 3.1877
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 4 | 96 | | 0.930924 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 28 4 3 | 95 140 | 27339 | -0.110404 |
| 3 1 1 1 | 4 28 4 3 | 97 140 | 27341 | -0.122737 |
| 3 1 1 1 | 8 28 4 3 | 101 140 | 27345 | 0.106358 |
| 3 1 1 1 | 14 28 4 3 | 107 140 | 27351 | 0.083455 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9551
Printed all single excitations greater than 0.190830
Printed all double excitations greater than 0.059865
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 161700
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 94
Start vector guessed from diagonal
... selected element no. 95
Start vector guessed from diagonal
... selected element no. 96
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2037815572 5.5451782489
2 0.2738965711 7.4531048289
3 0.3121291975 8.4934675166
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.234437738373515
@@ 3 2 -106.164322724552974
@@ 3 3 -106.126090098100903
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5452 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0732 %
Double Excitation Contribution (+/-): 0.6027 % / 2.3242 %
||T1||/||T2|| : 5.7590
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.830022 |
| 3 1 | 2 4 | 95 | | 0.490152 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.052301 |
| 3 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | 0.058870 |
| 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.050010 |
| 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | -0.037854 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.197051
Printed all double excitations greater than 0.034216
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4531 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9130 %
Double Excitation Contribution (+/-): 0.6309 % / 2.4561 %
||T1||/||T2|| : 5.6030
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | -0.497181 |
| 3 1 | 2 4 | 95 | | 0.794210 |
| 3 1 | 4 4 | 97 | | 0.278140 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | -0.037339 |
| 3 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.041270 |
| 3 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | 0.048087 |
| 3 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | 0.052524 |
| 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | -0.045275 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.196889
Printed all double excitations greater than 0.035140
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4935 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1489 %
Double Excitation Contribution (+/-): 0.6042 % / 2.2469 %
||T1||/||T2|| : 5.8373
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 4 | 96 | | 0.962319 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 28 4 3 | 95 140 | (-) 27339 | 0.054694 |
| 3 1 1 1 | 4 28 4 3 | 97 140 | (-) 27341 | 0.061320 |
| 3 1 1 1 | 8 28 4 3 | 101 140 | (-) 27345 | -0.053132 |
| 3 1 1 1 | 14 28 4 3 | 107 140 | (-) 27351 | -0.042241 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.197128
Printed all double excitations greater than 0.033770
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 74578
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 49
Start vector guessed from diagonal
... selected element no. 96
Start vector guessed from diagonal
... selected element no. 65
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3062763010 8.3342021013
2 0.4748606493 12.9216155734
3 0.4761847569 12.9576463736
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.131942994599058
@@ 4 2 -105.963358646344574
@@ 4 3 -105.962034538761060
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3342 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8885 %
Double Excitation Contribution : 9.1115 %
||T1||/||T2|| : 3.1584
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 49 | | 0.940565 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 55 3 2 | 37 111 | 52313 | -0.117029 |
| 4 1 1 1 | 7 55 3 2 | 39 111 | 52315 | -0.131324 |
| 4 1 1 1 | 11 55 3 2 | 43 111 | 52319 | 0.108052 |
| 4 1 1 1 | 1 55 4 2 | 49 111 | 52325 | 0.081780 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.190671
Printed all double excitations greater than 0.060370
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9216 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7178 %
Double Excitation Contribution : 9.2822 %
||T1||/||T2|| : 3.1262
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 | 96 | | 0.581785 |
| 2 3 | 2 1 | 97 | | 0.314239 |
| 3 2 | 1 1 | 65 | | 0.581785 |
| 3 2 | 2 1 | 66 | | 0.314239 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | 0.066463 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | 56889 | -0.069964 |
| 3 1 2 1 | 15 35 1 3 | 79 147 | 56891 | -0.078879 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.066463 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | 65755 | -0.069964 |
| 2 1 3 1 | 30 49 1 4 | 125 217 | 65757 | -0.078879 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9516
Printed all single excitations greater than 0.190492
Printed all double excitations greater than 0.060934
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.9576 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7772 %
Double Excitation Contribution : 9.2228 %
||T1||/||T2|| : 3.1373
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 | 96 | | -0.585651 |
| 2 3 | 2 1 | 97 | | -0.308951 |
| 3 2 | 1 1 | 65 | | 0.585651 |
| 3 2 | 2 1 | 66 | | 0.308951 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.067016 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | 56889 | -0.070586 |
| 3 1 2 1 | 15 35 1 3 | 79 147 | 56891 | -0.079562 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.067016 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | 65755 | 0.070586 |
| 2 1 3 1 | 30 49 1 4 | 125 217 | 65757 | 0.079562 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9531
Printed all single excitations greater than 0.190554
Printed all double excitations greater than 0.060738
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 149030
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 49
Start vector guessed from diagonal
... selected element no. 96
Start vector guessed from diagonal
... selected element no. 65
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3070927318 8.3564183135
2 0.4735649222 12.8863570450
3 0.4761403262 12.9564373529
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.131126563799143
@@ 4 2 -105.964654373462139
@@ 4 3 -105.962078969456286
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3564 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0109 %
Double Excitation Contribution (+/-): 0.6382 % / 2.3509 %
||T1||/||T2|| : 5.6969
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 49 | | 0.972068 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 55 3 2 | 37 111 | (-) 52313 | 0.057972 |
| 4 1 1 1 | 7 55 3 2 | 39 111 | (-) 52315 | 0.065535 |
| 4 1 1 1 | 11 55 3 2 | 43 111 | (-) 52319 | -0.056025 |
| 4 1 1 1 | 1 55 4 2 | 49 111 | (-) 52325 | -0.042715 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.196988
Printed all double excitations greater than 0.034578
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8864 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1833 %
Double Excitation Contribution (+/-): 1.4521 % / 2.3646 %
||T1||/||T2|| : 5.0200
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 | 96 | | 0.590547 |
| 2 3 | 2 1 | 97 | | 0.332653 |
| 3 2 | 1 1 | 65 | | 0.590547 |
| 3 2 | 2 1 | 66 | | 0.332653 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 15 35 1 3 | 79 147 | (-) 56891 | 0.039924 |
| 2 1 3 1 | 30 49 1 4 | 125 217 | (-) 65757 | 0.039924 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9602
Printed all single excitations greater than 0.196146
Printed all double excitations greater than 0.039073
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.9564 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0688 %
Double Excitation Contribution (+/-): 1.4946 % / 2.4366 %
||T1||/||T2|| : 4.9434
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 | 96 | | -0.602270 |
| 2 3 | 2 1 | 97 | | -0.317941 |
| 3 2 | 1 1 | 65 | | 0.602270 |
| 3 2 | 2 1 | 66 | | 0.317941 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 15 35 1 3 | 79 147 | (-) 56891 | 0.040910 |
| 2 1 3 1 | 30 49 1 4 | 125 217 | (-) 65757 | -0.040910 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.196029
Printed all double excitations greater than 0.039655
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 286
Number of t2 amplitudes : 87654
Total number of amplitudes in ccsd : 87940
Iter. 1: Coupled cluster RSTAR energy : -106.4382192956129956
Iter. 1: Coupled cluster CCSD energy : -106.4263896879864149
Iter. 2: Coupled cluster CCSD energy : -106.4301934523539188
Iter. 3: Coupled cluster CCSD energy : -106.4328112585176598
Iter. 4: Coupled cluster CCSD energy : -106.4324217302234672
Iter. 5: Coupled cluster CCSD energy : -106.4320541126856625
Iter. 6: Coupled cluster CCSD energy : -106.4319776467550440
Iter. 7: Coupled cluster CCSD energy : -106.4319665117586737
Iter. 8: Coupled cluster CCSD energy : -106.4319668476766907
Iter. 9: Coupled cluster CCSD energy : -106.4319725313176406
Iter. 10: Coupled cluster CCSD energy : -106.4319714671949839
Iter. 11: Coupled cluster CCSD energy : -106.4319715209488351
Iter. 12: Coupled cluster CCSD energy : -106.4319719821387196
Iter. 13: Coupled cluster CCSD energy : -106.4319716937867213
Iter. 14: Coupled cluster CCSD energy : -106.4319714968627437
Iter. 15: Coupled cluster CCSD energy : -106.4319714316762457
Iter. 16: Coupled cluster CCSD energy : -106.4319714749171339
Iter. 17: Coupled cluster CCSD energy : -106.4319714782923540
CCSD energy converged to within 0.10D-07 is -106.431971478292
Final 2-norm of the CC vector function: 1.88498908D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.0441041558
Total RSTAR energy: -106.4382192956
Total CCSD energy: -106.4319714783
+--------------------------------------------+
! 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: 87940
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 0.1701934947 4.6312005745
2 0.2390392190 6.5045880306
3 0.2746888284 7.4746632475
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.261777983586612
@@ 1 2 -106.192932259251236
@@ 1 3 -106.157282649901830
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6312 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0634 %
Double Excitation Contribution : 5.9366 %
||T1||/||T2|| : 3.9805
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 169 | | 0.668974 |
| 1 1 | 3 4 | 171 | | 0.601334 |
| 1 1 | 7 4 | 175 | | -0.247291 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 4 4 | 171 169 | 14704 | -0.099423 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | 15394 | 0.075541 |
| 1 1 1 1 | 13 1 4 4 | 181 169 | 16459 | 0.053095 |
| 1 1 1 1 | 3 3 4 4 | 171 171 | 14706 | -0.052978 |
| 1 1 1 1 | 7 3 4 4 | 175 171 | 15396 | 0.074506 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9471
Printed all single excitations greater than 0.193973
Printed all double excitations greater than 0.048730
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5046 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5900 %
Double Excitation Contribution : 5.4100 %
||T1||/||T2|| : 4.1814
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 4 | 170 | | 0.812713 |
| 1 1 | 4 4 | 172 | | -0.474941 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 170 169 | 14534 | -0.054349 |
| 1 1 1 1 | 3 2 4 4 | 171 170 | 14705 | -0.066074 |
| 1 1 1 1 | 7 2 4 4 | 175 170 | 15395 | 0.072807 |
| 1 1 1 1 | 13 2 4 4 | 181 170 | 16460 | 0.066863 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9503
Printed all single excitations greater than 0.194515
Printed all double excitations greater than 0.046519
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.4747 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1365 %
Double Excitation Contribution : 4.8635 %
||T1||/||T2|| : 4.4228
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 169 | | 0.698988 |
| 1 1 | 3 4 | 171 | | -0.542435 |
| 1 1 | 6 4 | 174 | | 0.252825 |
| 1 1 | 7 4 | 175 | | 0.270721 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 169 169 | 14365 | -0.048341 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | 15394 | 0.045504 |
| 1 1 1 1 | 13 1 4 4 | 181 169 | 16459 | 0.056462 |
| 1 1 1 1 | 3 3 4 4 | 171 171 | 14706 | 0.046028 |
| 1 1 1 1 | 7 3 4 4 | 175 171 | 15396 | -0.069988 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.195076
Printed all double excitations greater than 0.044107
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 175594
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 0.1415818311 3.8526376024
2 0.2329556115 6.3390446472
3 0.2715304327 7.3887189300
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.290389647222099
@@ 1 2 -106.199015866836007
@@ 1 3 -106.160441045550527
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8526 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8578 %
Double Excitation Contribution (+/-): 0.2794 % / 0.8627 %
||T1||/||T2|| : 9.3033
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 169 | | 0.631092 |
| 1 1 | 3 4 | 171 | | 0.638059 |
| 1 1 | 7 4 | 175 | | -0.338749 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | 0.022049 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9595
Printed all single excitations greater than 0.198855
Printed all double excitations greater than 0.021375
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3390 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4426 %
Double Excitation Contribution (+/-): 0.2967 % / 1.2607 %
||T1||/||T2|| : 7.9506
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 4 | 170 | | 0.790979 |
| 1 1 | 4 4 | 172 | | -0.507449 |
| 1 1 | 6 4 | 174 | | -0.204267 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 170 169 | (-) 14534 | 0.025423 |
| 1 1 1 1 | 3 2 4 4 | 171 170 | (-) 14705 | -0.033332 |
| 1 1 1 1 | 7 2 4 4 | 175 170 | (-) 15395 | 0.032968 |
| 1 1 1 1 | 13 2 4 4 | 181 170 | (-) 16460 | 0.031266 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.198437
Printed all double excitations greater than 0.024959
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.3887 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3542 %
Double Excitation Contribution (+/-): 0.2978 % / 1.3480 %
||T1||/||T2|| : 7.7306
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 169 | | 0.759389 |
| 1 1 | 3 4 | 171 | | -0.491372 |
| 1 1 | 6 4 | 174 | | 0.221699 |
| 1 1 | 7 4 | 175 | | 0.293480 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 4 4 | 171 169 | (-) 14704 | -0.049520 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | 0.043785 |
| 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | 0.032250 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.198347
Printed all double excitations greater than 0.025658
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 80948
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 0.2326128385 6.3297173198
2 0.3065045895 8.3404141470
3 0.3399735187 9.2511500381
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.199358639821924
@@ 2 2 -106.125466888793412
@@ 2 3 -106.091997959609529
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3297 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7023 %
Double Excitation Contribution : 5.2977 %
||T1||/||T2|| : 4.2280
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.775594 |
| 2 1 | 2 4 | 95 | | 0.535188 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 25 4 3 | 111 137 | 26767 | -0.052955 |
| 2 1 1 1 | 20 25 4 3 | 113 137 | 26769 | -0.067158 |
| 2 1 1 1 | 24 25 4 3 | 117 137 | 26773 | 0.068482 |
| 2 1 1 1 | 30 25 4 3 | 123 137 | 26779 | 0.061698 |
| 2 1 1 1 | 7 27 1 3 | 7 139 | 27055 | -0.048615 |
| 2 1 1 1 | 11 27 1 3 | 11 139 | 27059 | 0.047894 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9531
Printed all single excitations greater than 0.194630
Printed all double excitations greater than 0.046033
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3404 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6954 %
Double Excitation Contribution : 5.3046 %
||T1||/||T2|| : 4.2251
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | -0.557465 |
| 2 1 | 2 4 | 95 | | 0.730001 |
| 2 1 | 4 4 | 97 | | 0.288862 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 24 25 4 3 | 117 137 | 26773 | -0.048386 |
| 2 1 1 1 | 5 27 1 3 | 5 139 | 27053 | -0.050212 |
| 2 1 1 1 | 7 27 1 3 | 7 139 | 27055 | -0.065733 |
| 2 1 1 1 | 11 27 1 3 | 11 139 | 27059 | 0.066030 |
| 2 1 1 1 | 17 27 1 3 | 17 139 | 27065 | 0.057203 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.194623
Printed all double excitations greater than 0.046063
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2512 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7157 %
Double Excitation Contribution : 5.2843 %
||T1||/||T2|| : 4.2337
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 4 | 96 | | 0.940859 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 28 4 3 | 95 140 | 27339 | -0.061933 |
| 2 1 1 1 | 4 28 4 3 | 97 140 | 27341 | -0.078436 |
| 2 1 1 1 | 8 28 4 3 | 101 140 | 27345 | 0.082143 |
| 2 1 1 1 | 14 28 4 3 | 107 140 | 27351 | 0.076073 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9528
Printed all single excitations greater than 0.194644
Printed all double excitations greater than 0.045975
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 161700
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 0.2299222117 6.2565016399
2 0.3044219202 8.2837418324
3 0.3381647693 9.2019314644
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.202049266633551
@@ 2 2 -106.127549558096007
@@ 2 3 -106.093806708965957
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2565 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4143 %
Double Excitation Contribution (+/-): 0.2816 % / 1.3042 %
||T1||/||T2|| : 7.8780
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.771165 |
| 2 1 | 2 4 | 95 | | 0.561968 |
| 2 1 | 4 4 | 97 | | 0.211277 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.025369 |
| 2 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | 0.032496 |
| 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.033696 |
| 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | -0.030660 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.198408
Printed all double excitations greater than 0.025185
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2837 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3792 %
Double Excitation Contribution (+/-): 0.2927 % / 1.3281 %
||T1||/||T2|| : 7.7909
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | -0.592124 |
| 2 1 | 2 4 | 95 | | 0.719798 |
| 2 1 | 4 4 | 97 | | 0.306335 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.026283 |
| 2 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | 0.030064 |
| 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | -0.031093 |
| 2 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.028201 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.198373
Printed all double excitations greater than 0.025462
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2019 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3873 %
Double Excitation Contribution (+/-): 0.2923 % / 1.3204 %
||T1||/||T2|| : 7.8108
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 4 | 96 | | 0.956024 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 28 4 3 | 95 140 | (-) 27339 | 0.030787 |
| 2 1 1 1 | 4 28 4 3 | 97 140 | (-) 27341 | 0.039077 |
| 2 1 1 1 | 8 28 4 3 | 101 140 | (-) 27345 | -0.040714 |
| 2 1 1 1 | 14 28 4 3 | 107 140 | (-) 27351 | -0.037941 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9589
Printed all single excitations greater than 0.198381
Printed all double excitations greater than 0.025398
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 80948
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 0.2326128385 6.3297173198
2 0.3065045895 8.3404141470
3 0.3399735187 9.2511500381
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.199358639821924
@@ 3 2 -106.125466888793383
@@ 3 3 -106.091997959609628
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3297 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7023 %
Double Excitation Contribution : 5.2977 %
||T1||/||T2|| : 4.2280
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.775594 |
| 3 1 | 2 4 | 95 | | 0.535188 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 25 4 3 | 111 137 | 26767 | -0.052955 |
| 3 1 1 1 | 20 25 4 3 | 113 137 | 26769 | -0.067158 |
| 3 1 1 1 | 24 25 4 3 | 117 137 | 26773 | 0.068482 |
| 3 1 1 1 | 30 25 4 3 | 123 137 | 26779 | 0.061698 |
| 3 1 1 1 | 7 27 1 3 | 7 139 | 27055 | -0.048615 |
| 3 1 1 1 | 11 27 1 3 | 11 139 | 27059 | 0.047894 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9531
Printed all single excitations greater than 0.194630
Printed all double excitations greater than 0.046033
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3404 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6954 %
Double Excitation Contribution : 5.3046 %
||T1||/||T2|| : 4.2251
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | -0.557465 |
| 3 1 | 2 4 | 95 | | 0.730001 |
| 3 1 | 4 4 | 97 | | 0.288862 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 24 25 4 3 | 117 137 | 26773 | -0.048386 |
| 3 1 1 1 | 5 27 1 3 | 5 139 | 27053 | -0.050212 |
| 3 1 1 1 | 7 27 1 3 | 7 139 | 27055 | -0.065733 |
| 3 1 1 1 | 11 27 1 3 | 11 139 | 27059 | 0.066030 |
| 3 1 1 1 | 17 27 1 3 | 17 139 | 27065 | 0.057203 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.194623
Printed all double excitations greater than 0.046063
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2512 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7157 %
Double Excitation Contribution : 5.2843 %
||T1||/||T2|| : 4.2337
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 4 | 96 | | 0.940859 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 28 4 3 | 95 140 | 27339 | -0.061933 |
| 3 1 1 1 | 4 28 4 3 | 97 140 | 27341 | -0.078436 |
| 3 1 1 1 | 8 28 4 3 | 101 140 | 27345 | 0.082143 |
| 3 1 1 1 | 14 28 4 3 | 107 140 | 27351 | 0.076073 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9528
Printed all single excitations greater than 0.194644
Printed all double excitations greater than 0.045975
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 161700
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 0.2299222117 6.2565016399
2 0.3044219202 8.2837418324
3 0.3381647693 9.2019314644
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.202049266633551
@@ 3 2 -106.127549558095993
@@ 3 3 -106.093806708966056
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2565 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4143 %
Double Excitation Contribution (+/-): 0.2816 % / 1.3042 %
||T1||/||T2|| : 7.8780
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.771165 |
| 3 1 | 2 4 | 95 | | 0.561968 |
| 3 1 | 4 4 | 97 | | 0.211277 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.025369 |
| 3 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | 0.032496 |
| 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.033696 |
| 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | -0.030660 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.198408
Printed all double excitations greater than 0.025185
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2837 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3792 %
Double Excitation Contribution (+/-): 0.2927 % / 1.3281 %
||T1||/||T2|| : 7.7909
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | -0.592124 |
| 3 1 | 2 4 | 95 | | 0.719798 |
| 3 1 | 4 4 | 97 | | 0.306335 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.026283 |
| 3 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | 0.030064 |
| 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | -0.031093 |
| 3 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.028201 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.198373
Printed all double excitations greater than 0.025462
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2019 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3873 %
Double Excitation Contribution (+/-): 0.2923 % / 1.3204 %
||T1||/||T2|| : 7.8108
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 4 | 96 | | 0.956024 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 28 4 3 | 95 140 | (-) 27339 | 0.030787 |
| 3 1 1 1 | 4 28 4 3 | 97 140 | (-) 27341 | 0.039077 |
| 3 1 1 1 | 8 28 4 3 | 101 140 | (-) 27345 | -0.040714 |
| 3 1 1 1 | 14 28 4 3 | 107 140 | (-) 27351 | -0.037941 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9589
Printed all single excitations greater than 0.198381
Printed all double excitations greater than 0.025398
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 74578
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 0.3353170084 9.1244399481
2 0.5173531678 14.0778958203
3 0.5191070984 14.1256227014
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.096654469878160
@@ 4 2 -105.914618310527999
@@ 4 3 -105.912864379864544
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1244 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7585 %
Double Excitation Contribution : 5.2415 %
||T1||/||T2|| : 4.2519
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 49 | | 0.956879 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 55 3 2 | 37 111 | 52313 | -0.063893 |
| 4 1 1 1 | 7 55 3 2 | 39 111 | 52315 | -0.081469 |
| 4 1 1 1 | 11 55 3 2 | 43 111 | 52319 | 0.083270 |
| 4 1 1 1 | 1 55 4 2 | 49 111 | 52325 | 0.075305 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.194688
Printed all double excitations greater than 0.045789
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0779 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2644 %
Double Excitation Contribution : 4.7356 %
||T1||/||T2|| : 4.4852
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 | 96 | | 0.546334 |
| 2 3 | 2 1 | 97 | | 0.377149 |
| 3 2 | 1 1 | 65 | | 0.546334 |
| 3 2 | 2 1 | 66 | | 0.377149 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 13 1 1 3 | 153 63 | 12305 | -0.009305 |
| 1 2 3 1 | 49 1 1 3 | 189 63 | 12341 | -0.009247 |
| 3 1 1 2 | 1 9 3 1 | 63 133 | 25935 | -0.009247 |
| 3 1 1 2 | 1 45 3 1 | 63 169 | 32991 | 0.009305 |
| 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | -0.011937 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | 0.012954 |
| 4 1 1 1 | 11 35 3 3 | 43 147 | 56855 | -0.009673 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | -0.019625 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.013589 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | -0.027749 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.022193 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | 0.023363 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | 0.021157 |
| 4 1 1 1 | 4 36 2 3 | 20 148 | 56958 | -0.015702 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.012354 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | -0.016416 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.011357 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | -0.022474 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.018158 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | 56983 | 0.018307 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | 0.016813 |
| 4 1 1 1 | 3 36 4 3 | 51 148 | 56989 | -0.012144 |
| 4 1 1 1 | 6 36 4 3 | 54 148 | 56992 | -0.009665 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | 0.012942 |
| 4 1 1 1 | 5 38 1 3 | 5 150 | 57195 | -0.010990 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.014390 |
| 4 1 1 1 | 11 38 3 3 | 43 150 | 57233 | 0.009218 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.019718 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.014485 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | 0.016752 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.014115 |
| 4 1 1 1 | 6 38 4 3 | 54 150 | 57244 | -0.010891 |
| 4 1 1 1 | 7 42 4 3 | 55 154 | 57749 | -0.008721 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | 0.038631 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | 0.034398 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | 0.019571 |
| 4 1 1 1 | 1 50 2 4 | 17 218 | 65775 | -0.016154 |
| 4 1 1 1 | 7 50 2 4 | 23 218 | 65781 | 0.008945 |
| 4 1 1 1 | 8 50 2 4 | 24 218 | 65782 | 0.012322 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | -0.016416 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | 0.011357 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | -0.022474 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | -0.018158 |
| 4 1 1 1 | 12 50 4 4 | 60 218 | 65818 | 0.018307 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | 0.016813 |
| 4 1 1 1 | 15 52 2 4 | 31 220 | 66041 | -0.020278 |
| 4 1 1 1 | 1 52 3 4 | 33 220 | 66043 | -0.026449 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | 0.026583 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | 0.022709 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | 0.012942 |
| 4 1 1 1 | 3 52 4 4 | 51 220 | 66061 | -0.010990 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | 0.014115 |
| 4 1 1 1 | 5 53 1 4 | 5 221 | 66141 | -0.010891 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | 56889 | -0.029591 |
| 3 1 2 1 | 14 35 1 3 | 78 147 | 56890 | 0.008768 |
| 3 1 2 1 | 15 35 1 3 | 79 147 | 56891 | -0.037797 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.038631 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | 0.034398 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | 0.019571 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.012587 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.016502 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.011787 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | 57269 | 0.013617 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.011291 |
| 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | -0.011937 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | 0.012954 |
| 3 1 2 1 | 25 49 1 4 | 89 217 | 65721 | -0.009673 |
| 3 1 2 1 | 2 50 1 4 | 66 218 | 65824 | -0.012144 |
| 3 1 2 1 | 5 50 1 4 | 69 218 | 65827 | -0.009665 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | -0.019625 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | 0.013589 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | -0.027749 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | -0.022193 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | 0.023363 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | 0.021157 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | -0.012587 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | -0.016502 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | -0.011787 |
| 3 1 2 1 | 30 52 1 4 | 94 220 | 66104 | 0.013617 |
| 2 1 3 1 | 2 35 1 3 | 97 147 | 56909 | -0.016154 |
| 2 1 3 1 | 8 35 1 3 | 103 147 | 56915 | 0.008945 |
| 2 1 3 1 | 9 35 1 3 | 104 147 | 56916 | 0.012322 |
| 2 1 3 1 | 16 37 1 3 | 111 149 | 57175 | -0.020278 |
| 2 1 3 1 | 18 37 1 3 | 113 149 | 57177 | -0.026449 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | 0.026583 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | 0.022709 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | 65755 | -0.029591 |
| 2 1 3 1 | 29 49 1 4 | 124 217 | 65756 | 0.008768 |
| 2 1 3 1 | 30 49 1 4 | 125 217 | 65757 | -0.037797 |
| 2 1 3 1 | 2 50 1 4 | 97 218 | 65855 | -0.015702 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | -0.012354 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | 0.011291 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | -0.014390 |
| 2 1 3 1 | 25 52 1 4 | 120 220 | 66130 | 0.009218 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | -0.019718 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | -0.014485 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | 0.016752 |
| 2 1 3 1 | 6 56 1 4 | 101 224 | 66615 | -0.008721 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9567
Printed all single excitations greater than 0.195207
Printed all double excitations greater than 0.008705
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.1256 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3907 %
Double Excitation Contribution : 4.6093 %
||T1||/||T2|| : 4.5492
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 | 96 | | -0.550858 |
| 2 3 | 2 1 | 97 | | -0.373112 |
| 3 2 | 1 1 | 65 | | 0.550858 |
| 3 2 | 2 1 | 66 | | 0.373112 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 13 1 1 3 | 153 63 | 12305 | -0.009401 |
| 1 2 3 1 | 49 1 1 3 | 189 63 | 12341 | -0.009401 |
| 3 1 1 2 | 1 9 3 1 | 63 133 | 25935 | 0.009401 |
| 3 1 1 2 | 1 45 3 1 | 63 169 | 32991 | -0.009401 |
| 4 1 1 1 | 12 35 2 3 | 28 147 | 56840 | -0.012010 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | 56846 | 0.013046 |
| 4 1 1 1 | 11 35 3 3 | 43 147 | 56855 | -0.009744 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | 56946 | -0.018884 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | 56947 | 0.013396 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | 56948 | -0.027623 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | 56951 | -0.022252 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | 56952 | 0.023412 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | 56954 | 0.021259 |
| 4 1 1 1 | 4 36 2 3 | 20 148 | 56958 | -0.015771 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | 56961 | -0.012426 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | 56977 | -0.016385 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | 56978 | 0.011365 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | 56979 | -0.022555 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | 56982 | -0.018269 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | 56983 | 0.018444 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | 56985 | 0.016958 |
| 4 1 1 1 | 3 36 4 3 | 51 148 | 56989 | -0.012261 |
| 4 1 1 1 | 6 36 4 3 | 54 148 | 56992 | -0.009760 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | 57192 | 0.012798 |
| 4 1 1 1 | 5 38 1 3 | 5 150 | 57195 | -0.010857 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | 57232 | -0.012052 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | 57234 | -0.018675 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | 57237 | -0.014022 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | 57238 | 0.016266 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | 57240 | 0.013799 |
| 4 1 1 1 | 6 38 4 3 | 54 150 | 57244 | -0.010645 |
| 4 1 1 1 | 7 42 4 3 | 55 154 | 57749 | -0.008742 |
| 4 1 1 1 | 11 42 4 3 | 59 154 | 57753 | 0.008593 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.038967 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | 65767 | -0.034679 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | 65772 | -0.019731 |
| 4 1 1 1 | 1 50 2 4 | 17 218 | 65775 | 0.016277 |
| 4 1 1 1 | 7 50 2 4 | 23 218 | 65781 | -0.009013 |
| 4 1 1 1 | 8 50 2 4 | 24 218 | 65782 | -0.012416 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | 65812 | 0.016385 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | 65813 | -0.011365 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | 65814 | 0.022555 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | 65817 | 0.018269 |
| 4 1 1 1 | 12 50 4 4 | 60 218 | 65818 | -0.018444 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | 65820 | -0.016958 |
| 4 1 1 1 | 15 52 2 4 | 31 220 | 66041 | 0.020119 |
| 4 1 1 1 | 1 52 3 4 | 33 220 | 66043 | 0.026256 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | 66047 | -0.026366 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | 66053 | -0.022461 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | 66058 | -0.012798 |
| 4 1 1 1 | 3 52 4 4 | 51 220 | 66061 | 0.010857 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | 66137 | -0.013799 |
| 4 1 1 1 | 5 53 1 4 | 5 221 | 66141 | 0.010645 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | 56889 | -0.029854 |
| 3 1 2 1 | 14 35 1 3 | 78 147 | 56890 | 0.008841 |
| 3 1 2 1 | 15 35 1 3 | 79 147 | 56891 | -0.038133 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.038967 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | 56901 | 0.034679 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | 56906 | 0.019731 |
| 3 1 2 1 | 9 38 1 3 | 73 150 | 57263 | -0.012052 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | 57265 | -0.016045 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | 57268 | -0.011585 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | 57269 | 0.013443 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | 57271 | 0.011188 |
| 3 1 2 1 | 10 49 1 4 | 74 217 | 65706 | 0.012010 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | 65712 | -0.013046 |
| 3 1 2 1 | 25 49 1 4 | 89 217 | 65721 | 0.009744 |
| 3 1 2 1 | 2 50 1 4 | 66 218 | 65824 | 0.012261 |
| 3 1 2 1 | 5 50 1 4 | 69 218 | 65827 | 0.009760 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | 65843 | 0.018884 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | 65844 | -0.013396 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | 65845 | 0.027623 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | 65848 | 0.022252 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | 65849 | -0.023412 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | 65851 | -0.021259 |
| 3 1 2 1 | 24 52 1 4 | 88 220 | 66098 | 0.012052 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | 66100 | 0.016045 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | 66103 | 0.011585 |
| 3 1 2 1 | 30 52 1 4 | 94 220 | 66104 | -0.013443 |
| 2 1 3 1 | 2 35 1 3 | 97 147 | 56909 | -0.016277 |
| 2 1 3 1 | 8 35 1 3 | 103 147 | 56915 | 0.009013 |
| 2 1 3 1 | 9 35 1 3 | 104 147 | 56916 | 0.012416 |
| 2 1 3 1 | 16 37 1 3 | 111 149 | 57175 | -0.020119 |
| 2 1 3 1 | 18 37 1 3 | 113 149 | 57177 | -0.026256 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | 57181 | 0.026366 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | 57187 | 0.022461 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | 65755 | 0.029854 |
| 2 1 3 1 | 29 49 1 4 | 124 217 | 65756 | -0.008841 |
| 2 1 3 1 | 30 49 1 4 | 125 217 | 65757 | 0.038133 |
| 2 1 3 1 | 2 50 1 4 | 97 218 | 65855 | 0.015771 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | 65858 | 0.012426 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | 66106 | -0.011188 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | 66129 | 0.012052 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | 66131 | 0.018675 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | 66134 | 0.014022 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | 66135 | -0.016266 |
| 2 1 3 1 | 6 56 1 4 | 101 224 | 66615 | 0.008742 |
| 2 1 3 1 | 10 56 1 4 | 105 224 | 66619 | -0.008593 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9586
Printed all single excitations greater than 0.195336
Printed all double excitations greater than 0.008588
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 149030
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 0.3353771831 9.1260773835
2 0.5140539387 13.9881192303
3 0.5187633786 14.1162696087
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.096594295233459
@@ 4 2 -105.917917539603394
@@ 4 3 -105.913208099708399
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1261 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3524 %
Double Excitation Contribution (+/-): 0.3046 % / 1.3430 %
||T1||/||T2|| : 7.7262
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 49 | | 0.974958 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 55 3 2 | 37 111 | (-) 52313 | 0.031996 |
| 4 1 1 1 | 7 55 3 2 | 39 111 | (-) 52315 | 0.040929 |
| 4 1 1 1 | 11 55 3 2 | 43 111 | (-) 52319 | -0.042302 |
| 4 1 1 1 | 1 55 4 2 | 49 111 | (-) 52325 | -0.038378 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.198346
Printed all double excitations greater than 0.025672
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9881 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3300 %
Double Excitation Contribution (+/-): 0.5113 % / 1.1588 %
||T1||/||T2|| : 7.6733
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 | 96 | | 0.537795 |
| 2 3 | 2 1 | 97 | | 0.395464 |
| 3 2 | 1 1 | 65 | | 0.537795 |
| 3 2 | 2 1 | 66 | | 0.395464 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 12 35 2 3 | 28 147 | (-) 56840 | 0.005866 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | -0.006370 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | 0.009139 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.006495 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | 0.013444 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.010849 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | -0.011448 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | -0.010397 |
| 4 1 1 1 | 4 36 2 3 | 20 148 | (-) 56958 | 0.007727 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | (-) 56961 | 0.006085 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | 0.007441 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.005355 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | -0.008629 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | 0.010801 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.007467 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.008843 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | (+) 56983 | 0.007349 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | (-) 56983 | -0.008940 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | 0.006939 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | -0.008246 |
| 4 1 1 1 | 3 36 4 3 | 51 148 | (-) 56989 | 0.005965 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | 0.005701 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | -0.006806 |
| 4 1 1 1 | 5 38 1 3 | 5 150 | (-) 57195 | 0.005782 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.006216 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.009771 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.007440 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | -0.008630 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.007371 |
| 4 1 1 1 | 6 38 4 3 | 54 150 | (-) 57244 | 0.005714 |
| 4 1 1 1 | 7 42 4 3 | 55 154 | (-) 57749 | 0.005412 |
| 4 1 1 1 | 11 42 4 3 | 59 154 | (-) 57753 | -0.005228 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | 0.016167 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | -0.019098 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | 0.014471 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | -0.016948 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | 0.008100 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | -0.009636 |
| 4 1 1 1 | 1 50 2 4 | 17 218 | (+) 65775 | -0.006654 |
| 4 1 1 1 | 1 50 2 4 | 17 218 | (-) 65775 | 0.007957 |
| 4 1 1 1 | 8 50 2 4 | 24 218 | (+) 65782 | 0.005176 |
| 4 1 1 1 | 8 50 2 4 | 24 218 | (-) 65782 | -0.006065 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | 0.007441 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | -0.005355 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | 0.010801 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | 0.008843 |
| 4 1 1 1 | 12 50 4 4 | 60 218 | (-) 65818 | -0.008940 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | -0.008246 |
| 4 1 1 1 | 15 52 2 4 | 31 220 | (+) 66041 | -0.008415 |
| 4 1 1 1 | 15 52 2 4 | 31 220 | (-) 66041 | 0.010922 |
| 4 1 1 1 | 1 52 3 4 | 33 220 | (+) 66043 | -0.011126 |
| 4 1 1 1 | 1 52 3 4 | 33 220 | (-) 66043 | 0.014189 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | 0.011541 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | -0.014141 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | 0.010091 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | -0.011971 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | 0.005701 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | -0.006806 |
| 4 1 1 1 | 3 52 4 4 | 51 220 | (-) 66061 | 0.005782 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | -0.007371 |
| 4 1 1 1 | 5 53 1 4 | 5 221 | (-) 66141 | 0.005714 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | (+) 56889 | -0.012396 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | (-) 56889 | 0.014694 |
| 3 1 2 1 | 15 35 1 3 | 79 147 | (+) 56891 | -0.015779 |
| 3 1 2 1 | 15 35 1 3 | 79 147 | (-) 56891 | 0.018746 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | 0.016167 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | -0.019098 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | 0.014471 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | -0.016948 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | 0.008100 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.009636 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | -0.005294 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.007960 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.005964 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | (+) 57269 | 0.005555 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | (-) 57269 | -0.006933 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | -0.005851 |
| 3 1 2 1 | 10 49 1 4 | 74 217 | (-) 65706 | 0.005866 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | -0.006370 |
| 3 1 2 1 | 2 50 1 4 | 66 218 | (-) 65824 | 0.005965 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | 0.009139 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | -0.006495 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | 0.013444 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | 0.010849 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | -0.011448 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | -0.010397 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | 0.007960 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | 0.005964 |
| 3 1 2 1 | 30 52 1 4 | 94 220 | (-) 66104 | -0.006933 |
| 2 1 3 1 | 2 35 1 3 | 97 147 | (+) 56909 | -0.006654 |
| 2 1 3 1 | 2 35 1 3 | 97 147 | (-) 56909 | 0.007957 |
| 2 1 3 1 | 9 35 1 3 | 104 147 | (+) 56916 | 0.005176 |
| 2 1 3 1 | 9 35 1 3 | 104 147 | (-) 56916 | -0.006065 |
| 2 1 3 1 | 16 37 1 3 | 111 149 | (+) 57175 | -0.008415 |
| 2 1 3 1 | 16 37 1 3 | 111 149 | (-) 57175 | 0.010922 |
| 2 1 3 1 | 18 37 1 3 | 113 149 | (+) 57177 | -0.011126 |
| 2 1 3 1 | 18 37 1 3 | 113 149 | (-) 57177 | 0.014189 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | 0.011541 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | -0.014141 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | 0.010091 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | -0.011971 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | (+) 65755 | -0.012396 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | (-) 65755 | 0.014694 |
| 2 1 3 1 | 30 49 1 4 | 125 217 | (+) 65757 | -0.015779 |
| 2 1 3 1 | 30 49 1 4 | 125 217 | (-) 65757 | 0.018746 |
| 2 1 3 1 | 2 50 1 4 | 97 218 | (-) 65855 | 0.007727 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | (-) 65858 | 0.006085 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | -0.005851 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | 0.006216 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | 0.009771 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | 0.007440 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | -0.008630 |
| 2 1 3 1 | 6 56 1 4 | 101 224 | (-) 66615 | 0.005412 |
| 2 1 3 1 | 10 56 1 4 | 105 224 | (-) 66619 | -0.005228 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | 0.008629 |
| 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | 0.005294 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | 0.007467 |
| 4 2 1 2 | 7 10 3 1 | 39 234 | (+) 67813 | -0.007349 |
| 4 2 1 2 | 8 10 3 1 | 40 234 | (+) 67814 | -0.005555 |
| 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | -0.006939 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9502
Printed all single excitations greater than 0.198323
Printed all double excitations greater than 0.005169
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.1163 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2788 %
Double Excitation Contribution (+/-): 0.5227 % / 1.1985 %
||T1||/||T2|| : 7.5564
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 | 96 | | -0.557586 |
| 2 3 | 2 1 | 97 | | -0.380024 |
| 3 2 | 1 1 | 65 | | 0.557586 |
| 3 2 | 2 1 | 66 | | 0.380024 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 12 35 2 3 | 28 147 | (-) 56840 | 0.006091 |
| 4 1 1 1 | 2 35 3 3 | 34 147 | (-) 56846 | -0.006608 |
| 4 1 1 1 | 8 36 1 3 | 8 148 | (-) 56946 | 0.009942 |
| 4 1 1 1 | 9 36 1 3 | 9 148 | (-) 56947 | -0.006898 |
| 4 1 1 1 | 10 36 1 3 | 10 148 | (-) 56948 | 0.014115 |
| 4 1 1 1 | 13 36 1 3 | 13 148 | (-) 56951 | 0.011313 |
| 4 1 1 1 | 14 36 1 3 | 14 148 | (-) 56952 | -0.011920 |
| 4 1 1 1 | 16 36 1 3 | 16 148 | (-) 56954 | -0.010805 |
| 4 1 1 1 | 4 36 2 3 | 20 148 | (-) 56958 | 0.008026 |
| 4 1 1 1 | 7 36 2 3 | 23 148 | (-) 56961 | 0.006318 |
| 4 1 1 1 | 7 36 3 3 | 39 148 | (-) 56977 | 0.007807 |
| 4 1 1 1 | 8 36 3 3 | 40 148 | (-) 56978 | -0.005602 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (+) 56979 | -0.009174 |
| 4 1 1 1 | 9 36 3 3 | 41 148 | (-) 56979 | 0.011239 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (+) 56982 | -0.007910 |
| 4 1 1 1 | 12 36 3 3 | 44 148 | (-) 56982 | 0.009186 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | (+) 56983 | 0.007768 |
| 4 1 1 1 | 13 36 3 3 | 45 148 | (-) 56983 | -0.009246 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (+) 56985 | 0.007316 |
| 4 1 1 1 | 15 36 3 3 | 47 148 | (-) 56985 | -0.008530 |
| 4 1 1 1 | 3 36 4 3 | 51 148 | (-) 56989 | 0.006155 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (+) 57192 | 0.005458 |
| 4 1 1 1 | 2 38 1 3 | 2 150 | (-) 57192 | -0.006523 |
| 4 1 1 1 | 5 38 1 3 | 5 150 | (-) 57195 | 0.005548 |
| 4 1 1 1 | 10 38 3 3 | 42 150 | (-) 57232 | 0.007069 |
| 4 1 1 1 | 12 38 3 3 | 44 150 | (-) 57234 | 0.009807 |
| 4 1 1 1 | 15 38 3 3 | 47 150 | (-) 57237 | 0.007278 |
| 4 1 1 1 | 16 38 3 3 | 48 150 | (-) 57238 | -0.008430 |
| 4 1 1 1 | 2 38 4 3 | 50 150 | (-) 57240 | -0.007135 |
| 4 1 1 1 | 6 38 4 3 | 54 150 | (-) 57244 | 0.005530 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (+) 65761 | -0.016765 |
| 4 1 1 1 | 3 50 1 4 | 3 218 | (-) 65761 | 0.019757 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (+) 65767 | -0.014997 |
| 4 1 1 1 | 9 50 1 4 | 9 218 | (-) 65767 | 0.017561 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (+) 65772 | -0.008397 |
| 4 1 1 1 | 14 50 1 4 | 14 218 | (-) 65772 | 0.009989 |
| 4 1 1 1 | 1 50 2 4 | 17 218 | (+) 65775 | 0.006894 |
| 4 1 1 1 | 1 50 2 4 | 17 218 | (-) 65775 | -0.008246 |
| 4 1 1 1 | 8 50 2 4 | 24 218 | (+) 65782 | -0.005367 |
| 4 1 1 1 | 8 50 2 4 | 24 218 | (-) 65782 | 0.006289 |
| 4 1 1 1 | 6 50 4 4 | 54 218 | (-) 65812 | -0.007807 |
| 4 1 1 1 | 7 50 4 4 | 55 218 | (-) 65813 | 0.005602 |
| 4 1 1 1 | 8 50 4 4 | 56 218 | (-) 65814 | -0.011239 |
| 4 1 1 1 | 11 50 4 4 | 59 218 | (-) 65817 | -0.009186 |
| 4 1 1 1 | 12 50 4 4 | 60 218 | (-) 65818 | 0.009246 |
| 4 1 1 1 | 14 50 4 4 | 62 218 | (-) 65820 | 0.008530 |
| 4 1 1 1 | 15 52 2 4 | 31 220 | (+) 66041 | 0.008024 |
| 4 1 1 1 | 15 52 2 4 | 31 220 | (-) 66041 | -0.010438 |
| 4 1 1 1 | 1 52 3 4 | 33 220 | (+) 66043 | 0.010655 |
| 4 1 1 1 | 1 52 3 4 | 33 220 | (-) 66043 | -0.013559 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (+) 66047 | -0.011063 |
| 4 1 1 1 | 5 52 3 4 | 37 220 | (-) 66047 | 0.013508 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (+) 66053 | -0.009645 |
| 4 1 1 1 | 11 52 3 4 | 43 220 | (-) 66053 | 0.011460 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (+) 66058 | -0.005458 |
| 4 1 1 1 | 16 52 3 4 | 48 220 | (-) 66058 | 0.006523 |
| 4 1 1 1 | 3 52 4 4 | 51 220 | (-) 66061 | -0.005548 |
| 4 1 1 1 | 1 53 1 4 | 1 221 | (-) 66137 | 0.007135 |
| 4 1 1 1 | 5 53 1 4 | 5 221 | (-) 66141 | -0.005530 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | (+) 56889 | -0.012859 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | (-) 56889 | 0.015203 |
| 3 1 2 1 | 15 35 1 3 | 79 147 | (+) 56891 | -0.016370 |
| 3 1 2 1 | 15 35 1 3 | 79 147 | (-) 56891 | 0.019385 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (+) 56895 | 0.016765 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | (-) 56895 | -0.019757 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (+) 56901 | 0.014997 |
| 3 1 2 1 | 25 35 1 3 | 89 147 | (-) 56901 | -0.017561 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (+) 56906 | 0.008397 |
| 3 1 2 1 | 30 35 1 3 | 94 147 | (-) 56906 | -0.009989 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (+) 57265 | -0.005394 |
| 3 1 2 1 | 11 38 1 3 | 75 150 | (-) 57265 | 0.007790 |
| 3 1 2 1 | 14 38 1 3 | 78 150 | (-) 57268 | 0.005741 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | (+) 57269 | 0.005646 |
| 3 1 2 1 | 15 38 1 3 | 79 150 | (-) 57269 | -0.006659 |
| 3 1 2 1 | 17 38 1 3 | 81 150 | (-) 57271 | -0.005581 |
| 3 1 2 1 | 10 49 1 4 | 74 217 | (-) 65706 | -0.006091 |
| 3 1 2 1 | 16 49 1 4 | 80 217 | (-) 65712 | 0.006608 |
| 3 1 2 1 | 2 50 1 4 | 66 218 | (-) 65824 | -0.006155 |
| 3 1 2 1 | 21 50 1 4 | 85 218 | (-) 65843 | -0.009942 |
| 3 1 2 1 | 22 50 1 4 | 86 218 | (-) 65844 | 0.006898 |
| 3 1 2 1 | 23 50 1 4 | 87 218 | (-) 65845 | -0.014115 |
| 3 1 2 1 | 26 50 1 4 | 90 218 | (-) 65848 | -0.011313 |
| 3 1 2 1 | 27 50 1 4 | 91 218 | (-) 65849 | 0.011920 |
| 3 1 2 1 | 29 50 1 4 | 93 218 | (-) 65851 | 0.010805 |
| 3 1 2 1 | 26 52 1 4 | 90 220 | (-) 66100 | -0.007790 |
| 3 1 2 1 | 29 52 1 4 | 93 220 | (-) 66103 | -0.005741 |
| 3 1 2 1 | 30 52 1 4 | 94 220 | (-) 66104 | 0.006659 |
| 2 1 3 1 | 2 35 1 3 | 97 147 | (+) 56909 | -0.006894 |
| 2 1 3 1 | 2 35 1 3 | 97 147 | (-) 56909 | 0.008246 |
| 2 1 3 1 | 9 35 1 3 | 104 147 | (+) 56916 | 0.005367 |
| 2 1 3 1 | 9 35 1 3 | 104 147 | (-) 56916 | -0.006289 |
| 2 1 3 1 | 16 37 1 3 | 111 149 | (+) 57175 | -0.008024 |
| 2 1 3 1 | 16 37 1 3 | 111 149 | (-) 57175 | 0.010438 |
| 2 1 3 1 | 18 37 1 3 | 113 149 | (+) 57177 | -0.010655 |
| 2 1 3 1 | 18 37 1 3 | 113 149 | (-) 57177 | 0.013559 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (+) 57181 | 0.011063 |
| 2 1 3 1 | 22 37 1 3 | 117 149 | (-) 57181 | -0.013508 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (+) 57187 | 0.009645 |
| 2 1 3 1 | 28 37 1 3 | 123 149 | (-) 57187 | -0.011460 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | (+) 65755 | 0.012859 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | (-) 65755 | -0.015203 |
| 2 1 3 1 | 30 49 1 4 | 125 217 | (+) 65757 | 0.016370 |
| 2 1 3 1 | 30 49 1 4 | 125 217 | (-) 65757 | -0.019385 |
| 2 1 3 1 | 2 50 1 4 | 97 218 | (-) 65855 | -0.008026 |
| 2 1 3 1 | 5 50 1 4 | 100 218 | (-) 65858 | -0.006318 |
| 2 1 3 1 | 1 52 1 4 | 96 220 | (-) 66106 | 0.005581 |
| 2 1 3 1 | 24 52 1 4 | 119 220 | (-) 66129 | -0.007069 |
| 2 1 3 1 | 26 52 1 4 | 121 220 | (-) 66131 | -0.009807 |
| 2 1 3 1 | 29 52 1 4 | 124 220 | (-) 66134 | -0.007278 |
| 2 1 3 1 | 30 52 1 4 | 125 220 | (-) 66135 | 0.008430 |
| 4 2 1 2 | 13 1 2 1 | 29 225 | (+) 66669 | -0.009174 |
| 4 2 1 2 | 14 1 2 1 | 30 225 | (+) 66670 | -0.005394 |
| 4 2 1 2 | 5 8 1 1 | 5 232 | (+) 67527 | -0.007910 |
| 4 2 1 2 | 7 10 3 1 | 39 234 | (+) 67813 | 0.007768 |
| 4 2 1 2 | 8 10 3 1 | 40 234 | (+) 67814 | 0.005646 |
| 2 2 3 2 | 12 14 1 1 | 107 238 | (+) 68385 | 0.007316 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9605
Printed all single excitations greater than 0.198271
Printed all double excitations greater than 0.005248
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 286
Number of t2 amplitudes : 87654
Total number of amplitudes in ccsd : 87940
Iter. 1: Coupled cluster RSTAR energy : -106.4319714782923540
Iter. 1: Coupled cluster CC3 energy : -106.4440154174069875
Iter. 2: Coupled cluster CC3 energy : -106.4431966781560135
Iter. 3: Coupled cluster CC3 energy : -106.4433501168073946
Iter. 4: Coupled cluster CC3 energy : -106.4434764133040829
Iter. 5: Coupled cluster CC3 energy : -106.4435125101678921
Iter. 6: Coupled cluster CC3 energy : -106.4435040005773345
Iter. 7: Coupled cluster CC3 energy : -106.4435114497615871
Iter. 8: Coupled cluster CC3 energy : -106.4435159253777243
Iter. 9: Coupled cluster CC3 energy : -106.4435147044069652
Iter. 10: Coupled cluster CC3 energy : -106.4435149690800415
Iter. 11: Coupled cluster CC3 energy : -106.4435150066830857
Iter. 12: Coupled cluster CC3 energy : -106.4435149486459551
Iter. 13: Coupled cluster CC3 energy : -106.4435149725589440
Iter. 14: Coupled cluster CC3 energy : -106.4435149926262483
Iter. 15: Coupled cluster CC3 energy : -106.4435149970729526
CC3 energy converged to within 0.10D-07 is -106.443514997073
Final 2-norm of the CC vector function: 1.38601918D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.0441041558
Total RSTAR energy: -106.4319714783
Total CC3 energy: -106.4435149971
+--------------------------------------------+
! 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: 87940
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= 0.274689
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1661289929 4.5205998531
2 0.2369052134 6.4465187834
3 0.2731922116 7.4339382343
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.277386004213326
@@ 1 2 -106.206609783664106
@@ 1 3 -106.170322785424432
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5206 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.4008 %
Double Excitation Contribution : 11.5992 %
||T1||/||T2|| : 2.7607
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 169 | | 0.647494 |
| 1 1 | 3 4 | 171 | | 0.585832 |
| 1 1 | 7 4 | 175 | | -0.241644 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 169 169 | 14365 | -0.077885 |
| 1 1 1 1 | 3 1 4 4 | 171 169 | 14704 | -0.165835 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | 15394 | 0.116726 |
| 1 1 1 1 | 3 3 4 4 | 171 171 | 14706 | -0.086001 |
| 1 1 1 1 | 7 3 4 4 | 175 171 | 15396 | 0.112278 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9424
Printed all single excitations greater than 0.188043
Printed all double excitations greater than 0.068115
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4465 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7645 %
Double Excitation Contribution : 10.2355 %
||T1||/||T2|| : 2.9614
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 4 | 170 | | 0.787015 |
| 1 1 | 4 4 | 172 | | -0.469298 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 170 169 | 14534 | -0.094416 |
| 1 1 1 1 | 3 2 4 4 | 171 170 | 14705 | -0.112055 |
| 1 1 1 1 | 7 2 4 4 | 175 170 | 15395 | 0.112341 |
| 1 1 1 1 | 13 2 4 4 | 181 170 | 16460 | 0.086878 |
| 1 1 1 1 | 4 3 4 4 | 172 171 | 14877 | 0.065545 |
| 1 1 1 1 | 7 4 4 4 | 175 172 | 15397 | -0.066754 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9434
Printed all single excitations greater than 0.189488
Printed all double excitations greater than 0.063986
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.4339 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9727 %
Double Excitation Contribution : 9.0273 %
||T1||/||T2|| : 3.1745
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 169 | | 0.682554 |
| 1 1 | 3 4 | 171 | | -0.529972 |
| 1 1 | 6 4 | 174 | | 0.247864 |
| 1 1 | 7 4 | 175 | | 0.266679 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 169 169 | 14365 | -0.086316 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | 15394 | 0.072615 |
| 1 1 1 1 | 13 1 4 4 | 181 169 | 16459 | 0.075708 |
| 1 1 1 1 | 3 3 4 4 | 171 171 | 14706 | 0.076441 |
| 1 1 1 1 | 7 3 4 4 | 175 171 | 15396 | -0.108743 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9568
Printed all single excitations greater than 0.190759
Printed all double excitations greater than 0.060091
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= 0.273192
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.166134 4.520732
2 0.236910 6.446649
3 0.273192 7.433924
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -106.170323296645392
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5207 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.4008 %
Double Excitation Contribution : 11.5992 %
||T1||/||T2|| : 2.7607
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 169 | | 0.647491 |
| 1 1 | 3 4 | 171 | | 0.585834 |
| 1 1 | 7 4 | 175 | | -0.241647 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 169 169 | 14365 | -0.077884 |
| 1 1 1 1 | 3 1 4 4 | 171 169 | 14704 | -0.165834 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | 15394 | 0.116725 |
| 1 1 1 1 | 3 3 4 4 | 171 171 | 14706 | -0.086001 |
| 1 1 1 1 | 7 3 4 4 | 175 171 | 15396 | 0.112278 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9424
Printed all single excitations greater than 0.188043
Printed all double excitations greater than 0.068115
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4466 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7695 %
Double Excitation Contribution : 10.2305 %
||T1||/||T2|| : 2.9622
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 4 | 170 | | 0.787041 |
| 1 1 | 4 4 | 172 | | -0.469306 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 170 169 | 14534 | -0.094380 |
| 1 1 1 1 | 3 2 4 4 | 171 170 | 14705 | -0.112014 |
| 1 1 1 1 | 7 2 4 4 | 175 170 | 15395 | 0.112313 |
| 1 1 1 1 | 13 2 4 4 | 181 170 | 16460 | 0.086868 |
| 1 1 1 1 | 4 3 4 4 | 172 171 | 14877 | 0.065526 |
| 1 1 1 1 | 7 4 4 4 | 175 172 | 15397 | -0.066737 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9434
Printed all single excitations greater than 0.189494
Printed all double excitations greater than 0.063970
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.4339 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9727 %
Double Excitation Contribution : 9.0273 %
||T1||/||T2|| : 3.1745
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 169 | | 0.682557 |
| 1 1 | 3 4 | 171 | | -0.529969 |
| 1 1 | 6 4 | 174 | | 0.247862 |
| 1 1 | 7 4 | 175 | | 0.266679 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 169 169 | 14365 | -0.086317 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | 15394 | 0.072615 |
| 1 1 1 1 | 13 1 4 4 | 181 169 | 16459 | 0.075708 |
| 1 1 1 1 | 3 3 4 4 | 171 171 | 14706 | 0.076441 |
| 1 1 1 1 | 7 3 4 4 | 175 171 | 15396 | -0.108743 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9568
Printed all single excitations greater than 0.190759
Printed all double excitations greater than 0.060091
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= 0.236910
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.166220 4.523073
2 0.236954 6.447852
Converged root to diff. -0.000044 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -106.206560772371162
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5231 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.5653 %
Double Excitation Contribution : 11.4347 %
||T1||/||T2|| : 2.7830
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 169 | | 0.648113 |
| 1 1 | 3 4 | 171 | | 0.586325 |
| 1 1 | 7 4 | 175 | | -0.241865 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 169 169 | 14365 | -0.076974 |
| 1 1 1 1 | 3 1 4 4 | 171 169 | 14704 | -0.164053 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | 15394 | 0.115728 |
| 1 1 1 1 | 3 3 4 4 | 171 171 | 14706 | -0.085160 |
| 1 1 1 1 | 7 3 4 4 | 175 171 | 15396 | 0.111419 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9425
Printed all single excitations greater than 0.188218
Printed all double excitations greater than 0.067630
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4479 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8989 %
Double Excitation Contribution : 10.1011 %
||T1||/||T2|| : 2.9833
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 4 | 170 | | 0.787671 |
| 1 1 | 4 4 | 172 | | -0.469541 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 170 169 | 14534 | -0.093282 |
| 1 1 1 1 | 3 2 4 4 | 171 170 | 14705 | -0.110799 |
| 1 1 1 1 | 7 2 4 4 | 175 170 | 15395 | 0.111390 |
| 1 1 1 1 | 13 2 4 4 | 181 170 | 16460 | 0.086528 |
| 1 1 1 1 | 4 3 4 4 | 172 171 | 14877 | 0.064902 |
| 1 1 1 1 | 7 4 4 4 | 175 172 | 15397 | -0.066268 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9436
Printed all single excitations greater than 0.189630
Printed all double excitations greater than 0.063565
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.166220
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.166372 4.527225
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.166372
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.166372 4.527215
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 -106.277142916159548
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5272 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.8477 %
Double Excitation Contribution : 11.1523 %
||T1||/||T2|| : 2.8225
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 169 | | 0.648992 |
| 1 1 | 3 4 | 171 | | 0.587232 |
| 1 1 | 7 4 | 175 | | -0.242384 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 169 169 | 14365 | -0.075379 |
| 1 1 1 1 | 3 1 4 4 | 171 169 | 14704 | -0.160945 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | 15394 | 0.113987 |
| 1 1 1 1 | 13 1 4 4 | 181 169 | 16459 | 0.066908 |
| 1 1 1 1 | 3 3 4 4 | 171 171 | 14706 | -0.083712 |
| 1 1 1 1 | 7 3 4 4 | 175 171 | 15396 | 0.109948 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9450
Printed all single excitations greater than 0.188518
Printed all double excitations greater than 0.066790
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 175594
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= 0.271530
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1451789806 3.9505210191
2 0.2328854094 6.3371343519
3 0.2703326972 7.3561268880
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.298336016518320
@@ 1 2 -106.210629587680401
@@ 1 3 -106.173182299872252
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9505 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2296 %
Double Excitation Contribution (+/-): 0.4370 % / 1.3333 %
||T1||/||T2|| : 7.4488
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 169 | | 0.632172 |
| 1 1 | 3 4 | 171 | | 0.634336 |
| 1 1 | 7 4 | 175 | | -0.334958 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | 0.029532 |
| 1 1 1 1 | 13 3 4 4 | 181 171 | (-) 16461 | 0.027339 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9570
Printed all single excitations greater than 0.198222
Printed all double excitations greater than 0.026611
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3371 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9986 %
Double Excitation Contribution (+/-): 0.5144 % / 2.4870 %
||T1||/||T2|| : 5.6849
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 4 | 170 | | 0.789792 |
| 1 1 | 4 4 | 172 | | -0.502731 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 170 169 | (-) 14534 | 0.046192 |
| 1 1 1 1 | 3 2 4 4 | 171 170 | (-) 14705 | -0.058670 |
| 1 1 1 1 | 7 2 4 4 | 175 170 | (-) 15395 | 0.053226 |
| 1 1 1 1 | 13 2 4 4 | 181 170 | (-) 16460 | 0.042121 |
| 1 1 1 1 | 4 3 4 4 | 172 171 | (-) 14877 | -0.035230 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9423
Printed all single excitations greater than 0.196976
Printed all double excitations greater than 0.034649
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.3561 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7268 %
Double Excitation Contribution (+/-): 0.5396 % / 2.7336 %
||T1||/||T2|| : 5.4361
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 169 | | 0.747249 |
| 1 1 | 3 4 | 171 | | -0.494300 |
| 1 1 | 6 4 | 174 | | 0.222876 |
| 1 1 | 7 4 | 175 | | 0.293230 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 4 4 | 171 169 | (-) 14704 | -0.086861 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | 0.071433 |
| 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | 0.043450 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.196700
Printed all double excitations greater than 0.036184
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= 0.270333
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.145172 3.950318
2 0.232876 6.336872
3 0.270322 7.355848
Converged root to diff. 0.000010 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -106.173192538824281
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9503 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2296 %
Double Excitation Contribution (+/-): 0.4370 % / 1.3333 %
||T1||/||T2|| : 7.4488
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 169 | | 0.632178 |
| 1 1 | 3 4 | 171 | | 0.634333 |
| 1 1 | 7 4 | 175 | | -0.334955 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | 0.029533 |
| 1 1 1 1 | 13 3 4 4 | 181 171 | (-) 16461 | 0.027339 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9570
Printed all single excitations greater than 0.198222
Printed all double excitations greater than 0.026611
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3369 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9986 %
Double Excitation Contribution (+/-): 0.5144 % / 2.4870 %
||T1||/||T2|| : 5.6849
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 4 | 170 | | 0.789793 |
| 1 1 | 4 4 | 172 | | -0.502731 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 170 169 | (-) 14534 | 0.046191 |
| 1 1 1 1 | 3 2 4 4 | 171 170 | (-) 14705 | -0.058670 |
| 1 1 1 1 | 7 2 4 4 | 175 170 | (-) 15395 | 0.053226 |
| 1 1 1 1 | 13 2 4 4 | 181 170 | (-) 16460 | 0.042121 |
| 1 1 1 1 | 4 3 4 4 | 172 171 | (-) 14877 | -0.035230 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9423
Printed all single excitations greater than 0.196976
Printed all double excitations greater than 0.034649
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.3558 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7268 %
Double Excitation Contribution (+/-): 0.5396 % / 2.7336 %
||T1||/||T2|| : 5.4361
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 169 | | 0.747241 |
| 1 1 | 3 4 | 171 | | -0.494307 |
| 1 1 | 6 4 | 174 | | 0.222877 |
| 1 1 | 7 4 | 175 | | 0.293234 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 4 4 | 171 169 | (-) 14704 | -0.086861 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | 0.071432 |
| 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | 0.043450 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.196700
Printed all double excitations greater than 0.036184
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= 0.232876
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.145116 3.948814
2 0.232890 6.337263
Converged root to diff. -0.000014 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -106.210624870069296
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9488 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2436 %
Double Excitation Contribution (+/-): 0.4335 % / 1.3229 %
||T1||/||T2|| : 7.4790
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 169 | | 0.632262 |
| 1 1 | 3 4 | 171 | | 0.634352 |
| 1 1 | 7 4 | 175 | | -0.334935 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | 0.029395 |
| 1 1 1 1 | 13 3 4 4 | 181 171 | (-) 16461 | 0.027214 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9571
Printed all single excitations greater than 0.198236
Printed all double excitations greater than 0.026506
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3373 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0413 %
Double Excitation Contribution (+/-): 0.5086 % / 2.4501 %
||T1||/||T2|| : 5.7270
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 4 | 170 | | 0.789995 |
| 1 1 | 4 4 | 172 | | -0.502740 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 170 169 | (-) 14534 | 0.045581 |
| 1 1 1 1 | 3 2 4 4 | 171 170 | (-) 14705 | -0.057952 |
| 1 1 1 1 | 7 2 4 4 | 175 170 | (-) 15395 | 0.052714 |
| 1 1 1 1 | 13 2 4 4 | 181 170 | (-) 16460 | 0.041917 |
| 1 1 1 1 | 4 3 4 4 | 172 171 | (-) 14877 | -0.034830 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9424
Printed all single excitations greater than 0.197019
Printed all double excitations greater than 0.034402
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.145116
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.144976 3.944988
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.144976
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.144975 3.944967
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -106.298540139142204
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9450 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2735 %
Double Excitation Contribution (+/-): 0.4258 % / 1.3007 %
||T1||/||T2|| : 7.5445
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 169 | | 0.632352 |
| 1 1 | 3 4 | 171 | | 0.634451 |
| 1 1 | 7 4 | 175 | | -0.334986 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 13 1 4 4 | 181 169 | (-) 16459 | 0.029086 |
| 1 1 1 1 | 13 3 4 4 | 181 171 | (-) 16461 | 0.026952 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9572
Printed all single excitations greater than 0.198266
Printed all double excitations greater than 0.026280
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 80948
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= 0.339974
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2311260218 6.2892589799
2 0.3049462139 8.2980085910
3 0.3385600694 9.2126881278
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.212388975281158
@@ 2 2 -106.138568783130296
@@ 2 3 -106.104954927627062
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2893 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7411 %
Double Excitation Contribution : 10.2589 %
||T1||/||T2|| : 2.9576
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.753180 |
| 2 1 | 2 4 | 95 | | 0.523832 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 25 4 3 | 111 137 | 26767 | -0.093265 |
| 2 1 1 1 | 20 25 4 3 | 113 137 | 26769 | -0.115583 |
| 2 1 1 1 | 24 25 4 3 | 117 137 | 26773 | 0.108699 |
| 2 1 1 1 | 30 25 4 3 | 123 137 | 26779 | 0.081539 |
| 2 1 1 1 | 7 27 1 3 | 7 139 | 27055 | -0.078891 |
| 2 1 1 1 | 11 27 1 3 | 11 139 | 27059 | 0.073176 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9454
Printed all single excitations greater than 0.189464
Printed all double excitations greater than 0.064059
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2980 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7318 %
Double Excitation Contribution : 10.2682 %
||T1||/||T2|| : 2.9561
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | -0.541998 |
| 2 1 | 2 4 | 95 | | 0.708979 |
| 2 1 | 4 4 | 97 | | 0.283079 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 25 4 3 | 111 137 | 26767 | 0.067446 |
| 2 1 1 1 | 20 25 4 3 | 113 137 | 26769 | 0.082745 |
| 2 1 1 1 | 24 25 4 3 | 117 137 | 26773 | -0.079006 |
| 2 1 1 1 | 5 27 1 3 | 5 139 | 27053 | -0.085212 |
| 2 1 1 1 | 7 27 1 3 | 7 139 | 27055 | -0.107370 |
| 2 1 1 1 | 11 27 1 3 | 11 139 | 27059 | 0.100410 |
| 2 1 1 1 | 17 27 1 3 | 17 139 | 27065 | 0.074134 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.189454
Printed all double excitations greater than 0.064088
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2127 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1366 %
Double Excitation Contribution : 9.8634 %
||T1||/||T2|| : 3.0230
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 4 | 96 | | 0.916897 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 28 4 3 | 95 140 | 27339 | -0.105268 |
| 2 1 1 1 | 4 28 4 3 | 97 140 | 27341 | -0.130011 |
| 2 1 1 1 | 8 28 4 3 | 101 140 | 27345 | 0.125151 |
| 2 1 1 1 | 14 28 4 3 | 107 140 | 27351 | 0.098197 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9455
Printed all single excitations greater than 0.189881
Printed all double excitations greater than 0.062812
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= 0.338560
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.231130 6.289362
2 0.304951 8.298132
3 0.338562 9.212751
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -106.104952632886111
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2894 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7413 %
Double Excitation Contribution : 10.2587 %
||T1||/||T2|| : 2.9577
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.753178 |
| 2 1 | 2 4 | 95 | | 0.523834 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 25 4 3 | 111 137 | 26767 | -0.093259 |
| 2 1 1 1 | 20 25 4 3 | 113 137 | 26769 | -0.115576 |
| 2 1 1 1 | 24 25 4 3 | 117 137 | 26773 | 0.108694 |
| 2 1 1 1 | 30 25 4 3 | 123 137 | 26779 | 0.081537 |
| 2 1 1 1 | 7 27 1 3 | 7 139 | 27055 | -0.078897 |
| 2 1 1 1 | 11 27 1 3 | 11 139 | 27059 | 0.073180 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9454
Printed all single excitations greater than 0.189464
Printed all double excitations greater than 0.064058
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2981 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7369 %
Double Excitation Contribution : 10.2631 %
||T1||/||T2|| : 2.9570
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | -0.542020 |
| 2 1 | 2 4 | 95 | | 0.708995 |
| 2 1 | 4 4 | 97 | | 0.283086 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 25 4 3 | 111 137 | 26767 | 0.067416 |
| 2 1 1 1 | 20 25 4 3 | 113 137 | 26769 | 0.082707 |
| 2 1 1 1 | 24 25 4 3 | 117 137 | 26773 | -0.078982 |
| 2 1 1 1 | 5 27 1 3 | 5 139 | 27053 | -0.085182 |
| 2 1 1 1 | 7 27 1 3 | 7 139 | 27055 | -0.107335 |
| 2 1 1 1 | 11 27 1 3 | 11 139 | 27059 | 0.100386 |
| 2 1 1 1 | 17 27 1 3 | 17 139 | 27065 | 0.074124 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.189459
Printed all double excitations greater than 0.064072
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2128 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1366 %
Double Excitation Contribution : 9.8634 %
||T1||/||T2|| : 3.0230
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 4 | 96 | | 0.916894 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 28 4 3 | 95 140 | 27339 | -0.105269 |
| 2 1 1 1 | 4 28 4 3 | 97 140 | 27341 | -0.130011 |
| 2 1 1 1 | 8 28 4 3 | 101 140 | 27345 | 0.125151 |
| 2 1 1 1 | 14 28 4 3 | 107 140 | 27351 | 0.098197 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9455
Printed all single excitations greater than 0.189881
Printed all double excitations greater than 0.062812
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= 0.304951
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.231171 6.290476
2 0.304991 8.299223
Converged root to diff. -0.000040 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -106.138524171268941
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2905 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8740 %
Double Excitation Contribution : 10.1260 %
||T1||/||T2|| : 2.9792
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.753773 |
| 2 1 | 2 4 | 95 | | 0.524198 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 25 4 3 | 111 137 | 26767 | -0.092167 |
| 2 1 1 1 | 20 25 4 3 | 113 137 | 26769 | -0.114321 |
| 2 1 1 1 | 24 25 4 3 | 117 137 | 26773 | 0.107757 |
| 2 1 1 1 | 30 25 4 3 | 123 137 | 26779 | 0.081197 |
| 2 1 1 1 | 7 27 1 3 | 7 139 | 27055 | -0.078204 |
| 2 1 1 1 | 11 27 1 3 | 11 139 | 27059 | 0.072654 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9456
Printed all single excitations greater than 0.189604
Printed all double excitations greater than 0.063643
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2992 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8640 %
Double Excitation Contribution : 10.1360 %
||T1||/||T2|| : 2.9775
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | -0.542460 |
| 2 1 | 2 4 | 95 | | 0.709485 |
| 2 1 | 4 4 | 97 | | 0.283213 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 25 4 3 | 111 137 | 26767 | 0.066572 |
| 2 1 1 1 | 20 25 4 3 | 113 137 | 26769 | 0.081715 |
| 2 1 1 1 | 24 25 4 3 | 117 137 | 26773 | -0.078249 |
| 2 1 1 1 | 5 27 1 3 | 5 139 | 27053 | -0.084342 |
| 2 1 1 1 | 7 27 1 3 | 7 139 | 27055 | -0.106399 |
| 2 1 1 1 | 11 27 1 3 | 11 139 | 27059 | 0.099688 |
| 2 1 1 1 | 17 27 1 3 | 17 139 | 27065 | 0.073865 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.189593
Printed all double excitations greater than 0.063674
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.231171
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.231259 6.292868
Converged root to diff. -0.000088 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -106.212256337298086
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2929 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1326 %
Double Excitation Contribution : 9.8674 %
||T1||/||T2|| : 3.0223
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.754991 |
| 2 1 | 2 4 | 95 | | 0.524771 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 25 4 3 | 111 137 | 26767 | -0.090062 |
| 2 1 1 1 | 20 25 4 3 | 113 137 | 26769 | -0.111873 |
| 2 1 1 1 | 24 25 4 3 | 117 137 | 26773 | 0.105910 |
| 2 1 1 1 | 30 25 4 3 | 123 137 | 26779 | 0.080517 |
| 2 1 1 1 | 7 27 1 3 | 7 139 | 27055 | -0.076830 |
| 2 1 1 1 | 11 27 1 3 | 11 139 | 27059 | 0.071587 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9459
Printed all single excitations greater than 0.189876
Printed all double excitations greater than 0.062825
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 161700
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= 0.338165
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2293146200 6.2399682300
2 0.3034671089 8.2577600950
3 0.3373954071 9.1809960532
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.214200377063605
@@ 2 2 -106.140047888184583
@@ 2 3 -106.106119589975620
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2400 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8601 %
Double Excitation Contribution (+/-): 0.4871 % / 2.6528 %
||T1||/||T2|| : 5.5541
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.768043 |
| 2 1 | 2 4 | 95 | | 0.555215 |
| 2 1 | 4 4 | 97 | | 0.207279 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.046896 |
| 2 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | 0.058170 |
| 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.054975 |
| 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | -0.041554 |
| 2 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | 0.040031 |
| 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | -0.037880 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.196835
Printed all double excitations greater than 0.035440
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2578 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7876 %
Double Excitation Contribution (+/-): 0.5230 % / 2.6893 %
||T1||/||T2|| : 5.4891
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | -0.581356 |
| 2 1 | 2 4 | 95 | | 0.718523 |
| 2 1 | 4 4 | 97 | | 0.304453 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | -0.036639 |
| 2 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.045277 |
| 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.042911 |
| 2 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | 0.042001 |
| 2 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | 0.052145 |
| 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | -0.049437 |
| 2 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.037507 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.196761
Printed all double excitations greater than 0.035846
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.1810 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9227 %
Double Excitation Contribution (+/-): 0.5037 % / 2.5736 %
||T1||/||T2|| : 5.6121
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 4 | 96 | | 0.949520 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 28 4 3 | 95 140 | (-) 27339 | 0.053942 |
| 2 1 1 1 | 4 28 4 3 | 97 140 | (-) 27341 | 0.066640 |
| 2 1 1 1 | 8 28 4 3 | 101 140 | (-) 27345 | -0.063771 |
| 2 1 1 1 | 14 28 4 3 | 107 140 | (-) 27351 | -0.050179 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9568
Printed all single excitations greater than 0.196899
Printed all double excitations greater than 0.035085
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= 0.337395
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.229308 6.239796
2 0.303461 8.257585
3 0.337389 9.180832
Converged root to diff. 0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -106.106125636293143
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2398 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8601 %
Double Excitation Contribution (+/-): 0.4871 % / 2.6528 %
||T1||/||T2|| : 5.5541
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.768049 |
| 2 1 | 2 4 | 95 | | 0.555209 |
| 2 1 | 4 4 | 97 | | 0.207276 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.046896 |
| 2 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | 0.058171 |
| 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.054975 |
| 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | -0.041554 |
| 2 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | 0.040030 |
| 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | -0.037880 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.196835
Printed all double excitations greater than 0.035440
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2576 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7876 %
Double Excitation Contribution (+/-): 0.5230 % / 2.6893 %
||T1||/||T2|| : 5.4891
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | -0.581346 |
| 2 1 | 2 4 | 95 | | 0.718530 |
| 2 1 | 4 4 | 97 | | 0.304456 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | -0.036638 |
| 2 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.045276 |
| 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.042910 |
| 2 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | 0.042001 |
| 2 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | 0.052146 |
| 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | -0.049438 |
| 2 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.037507 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.196761
Printed all double excitations greater than 0.035846
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.1808 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9227 %
Double Excitation Contribution (+/-): 0.5037 % / 2.5736 %
||T1||/||T2|| : 5.6121
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 4 | 96 | | 0.949520 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 28 4 3 | 95 140 | (-) 27339 | 0.053942 |
| 2 1 1 1 | 4 28 4 3 | 97 140 | (-) 27341 | 0.066640 |
| 2 1 1 1 | 8 28 4 3 | 101 140 | (-) 27345 | -0.063771 |
| 2 1 1 1 | 14 28 4 3 | 107 140 | (-) 27351 | -0.050179 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9568
Printed all single excitations greater than 0.196899
Printed all double excitations greater than 0.035085
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= 0.303461
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.229338 6.240603
2 0.303498 8.258601
Converged root to diff. -0.000037 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -106.140016993665668
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2406 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9034 %
Double Excitation Contribution (+/-): 0.4821 % / 2.6146 %
||T1||/||T2|| : 5.5940
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.768153 |
| 2 1 | 2 4 | 95 | | 0.555414 |
| 2 1 | 4 4 | 97 | | 0.207359 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.046288 |
| 2 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | 0.057480 |
| 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.054464 |
| 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | -0.041356 |
| 2 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | 0.039619 |
| 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | -0.037585 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.196879
Printed all double excitations greater than 0.035195
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2586 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8313 %
Double Excitation Contribution (+/-): 0.5172 % / 2.6516 %
||T1||/||T2|| : 5.5279
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | -0.581664 |
| 2 1 | 2 4 | 95 | | 0.718557 |
| 2 1 | 4 4 | 97 | | 0.304467 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | -0.036158 |
| 2 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.044735 |
| 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.042505 |
| 2 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | 0.041541 |
| 2 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | 0.051599 |
| 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | -0.049029 |
| 2 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.037350 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.196806
Printed all double excitations greater than 0.035602
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.229338
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.229398 6.242232
Converged root to diff. -0.000060 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -106.214117189979220
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2422 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9884 %
Double Excitation Contribution (+/-): 0.4722 % / 2.5394 %
||T1||/||T2|| : 5.6749
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.768466 |
| 2 1 | 2 4 | 95 | | 0.555633 |
| 2 1 | 4 4 | 97 | | 0.207483 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.045112 |
| 2 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | 0.056130 |
| 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.053452 |
| 2 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | -0.040958 |
| 2 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | 0.038788 |
| 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | -0.036976 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.196965
Printed all double excitations greater than 0.034708
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 80948
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= 0.339974
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2311260218 6.2892589799
2 0.3049462139 8.2980085910
3 0.3385600694 9.2126881278
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.212388975281158
@@ 3 2 -106.138568783130282
@@ 3 3 -106.104954927627119
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2893 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7411 %
Double Excitation Contribution : 10.2589 %
||T1||/||T2|| : 2.9576
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.753180 |
| 3 1 | 2 4 | 95 | | 0.523832 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 25 4 3 | 111 137 | 26767 | -0.093265 |
| 3 1 1 1 | 20 25 4 3 | 113 137 | 26769 | -0.115583 |
| 3 1 1 1 | 24 25 4 3 | 117 137 | 26773 | 0.108699 |
| 3 1 1 1 | 30 25 4 3 | 123 137 | 26779 | 0.081539 |
| 3 1 1 1 | 7 27 1 3 | 7 139 | 27055 | -0.078891 |
| 3 1 1 1 | 11 27 1 3 | 11 139 | 27059 | 0.073176 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9454
Printed all single excitations greater than 0.189464
Printed all double excitations greater than 0.064059
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2980 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7318 %
Double Excitation Contribution : 10.2682 %
||T1||/||T2|| : 2.9561
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | -0.541998 |
| 3 1 | 2 4 | 95 | | 0.708979 |
| 3 1 | 4 4 | 97 | | 0.283079 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 25 4 3 | 111 137 | 26767 | 0.067446 |
| 3 1 1 1 | 20 25 4 3 | 113 137 | 26769 | 0.082745 |
| 3 1 1 1 | 24 25 4 3 | 117 137 | 26773 | -0.079006 |
| 3 1 1 1 | 5 27 1 3 | 5 139 | 27053 | -0.085212 |
| 3 1 1 1 | 7 27 1 3 | 7 139 | 27055 | -0.107370 |
| 3 1 1 1 | 11 27 1 3 | 11 139 | 27059 | 0.100410 |
| 3 1 1 1 | 17 27 1 3 | 17 139 | 27065 | 0.074134 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.189454
Printed all double excitations greater than 0.064088
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2127 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1366 %
Double Excitation Contribution : 9.8634 %
||T1||/||T2|| : 3.0230
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 4 | 96 | | 0.916897 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 28 4 3 | 95 140 | 27339 | -0.105268 |
| 3 1 1 1 | 4 28 4 3 | 97 140 | 27341 | -0.130011 |
| 3 1 1 1 | 8 28 4 3 | 101 140 | 27345 | 0.125151 |
| 3 1 1 1 | 14 28 4 3 | 107 140 | 27351 | 0.098197 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9455
Printed all single excitations greater than 0.189881
Printed all double excitations greater than 0.062812
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= 0.338560
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.231130 6.289362
2 0.304951 8.298132
3 0.338562 9.212751
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -106.104952632886182
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2894 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7413 %
Double Excitation Contribution : 10.2587 %
||T1||/||T2|| : 2.9577
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.753178 |
| 3 1 | 2 4 | 95 | | 0.523834 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 25 4 3 | 111 137 | 26767 | -0.093259 |
| 3 1 1 1 | 20 25 4 3 | 113 137 | 26769 | -0.115576 |
| 3 1 1 1 | 24 25 4 3 | 117 137 | 26773 | 0.108694 |
| 3 1 1 1 | 30 25 4 3 | 123 137 | 26779 | 0.081537 |
| 3 1 1 1 | 7 27 1 3 | 7 139 | 27055 | -0.078897 |
| 3 1 1 1 | 11 27 1 3 | 11 139 | 27059 | 0.073180 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9454
Printed all single excitations greater than 0.189464
Printed all double excitations greater than 0.064058
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2981 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7369 %
Double Excitation Contribution : 10.2631 %
||T1||/||T2|| : 2.9570
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | -0.542020 |
| 3 1 | 2 4 | 95 | | 0.708995 |
| 3 1 | 4 4 | 97 | | 0.283086 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 25 4 3 | 111 137 | 26767 | 0.067416 |
| 3 1 1 1 | 20 25 4 3 | 113 137 | 26769 | 0.082707 |
| 3 1 1 1 | 24 25 4 3 | 117 137 | 26773 | -0.078982 |
| 3 1 1 1 | 5 27 1 3 | 5 139 | 27053 | -0.085182 |
| 3 1 1 1 | 7 27 1 3 | 7 139 | 27055 | -0.107335 |
| 3 1 1 1 | 11 27 1 3 | 11 139 | 27059 | 0.100386 |
| 3 1 1 1 | 17 27 1 3 | 17 139 | 27065 | 0.074124 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.189459
Printed all double excitations greater than 0.064072
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2128 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1366 %
Double Excitation Contribution : 9.8634 %
||T1||/||T2|| : 3.0230
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 4 | 96 | | 0.916894 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 28 4 3 | 95 140 | 27339 | -0.105269 |
| 3 1 1 1 | 4 28 4 3 | 97 140 | 27341 | -0.130011 |
| 3 1 1 1 | 8 28 4 3 | 101 140 | 27345 | 0.125151 |
| 3 1 1 1 | 14 28 4 3 | 107 140 | 27351 | 0.098197 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9455
Printed all single excitations greater than 0.189881
Printed all double excitations greater than 0.062812
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= 0.304951
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.231171 6.290476
2 0.304991 8.299223
Converged root to diff. -0.000040 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -106.138524171268926
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2905 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8740 %
Double Excitation Contribution : 10.1260 %
||T1||/||T2|| : 2.9792
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.753773 |
| 3 1 | 2 4 | 95 | | 0.524198 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 25 4 3 | 111 137 | 26767 | -0.092167 |
| 3 1 1 1 | 20 25 4 3 | 113 137 | 26769 | -0.114321 |
| 3 1 1 1 | 24 25 4 3 | 117 137 | 26773 | 0.107757 |
| 3 1 1 1 | 30 25 4 3 | 123 137 | 26779 | 0.081197 |
| 3 1 1 1 | 7 27 1 3 | 7 139 | 27055 | -0.078204 |
| 3 1 1 1 | 11 27 1 3 | 11 139 | 27059 | 0.072654 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9456
Printed all single excitations greater than 0.189604
Printed all double excitations greater than 0.063643
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2992 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8640 %
Double Excitation Contribution : 10.1360 %
||T1||/||T2|| : 2.9775
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | -0.542460 |
| 3 1 | 2 4 | 95 | | 0.709485 |
| 3 1 | 4 4 | 97 | | 0.283213 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 25 4 3 | 111 137 | 26767 | 0.066572 |
| 3 1 1 1 | 20 25 4 3 | 113 137 | 26769 | 0.081715 |
| 3 1 1 1 | 24 25 4 3 | 117 137 | 26773 | -0.078249 |
| 3 1 1 1 | 5 27 1 3 | 5 139 | 27053 | -0.084342 |
| 3 1 1 1 | 7 27 1 3 | 7 139 | 27055 | -0.106399 |
| 3 1 1 1 | 11 27 1 3 | 11 139 | 27059 | 0.099688 |
| 3 1 1 1 | 17 27 1 3 | 17 139 | 27065 | 0.073865 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.189593
Printed all double excitations greater than 0.063674
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.231171
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.231259 6.292868
Converged root to diff. -0.000088 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -106.212256337298086
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2929 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1326 %
Double Excitation Contribution : 9.8674 %
||T1||/||T2|| : 3.0223
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.754991 |
| 3 1 | 2 4 | 95 | | 0.524771 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 25 4 3 | 111 137 | 26767 | -0.090062 |
| 3 1 1 1 | 20 25 4 3 | 113 137 | 26769 | -0.111873 |
| 3 1 1 1 | 24 25 4 3 | 117 137 | 26773 | 0.105910 |
| 3 1 1 1 | 30 25 4 3 | 123 137 | 26779 | 0.080517 |
| 3 1 1 1 | 7 27 1 3 | 7 139 | 27055 | -0.076830 |
| 3 1 1 1 | 11 27 1 3 | 11 139 | 27059 | 0.071587 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9459
Printed all single excitations greater than 0.189876
Printed all double excitations greater than 0.062825
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 161700
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= 0.338165
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2293146200 6.2399682300
2 0.3034671089 8.2577600950
3 0.3373954071 9.1809960532
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.214200377063605
@@ 3 2 -106.140047888184569
@@ 3 3 -106.106119589975677
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2400 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8601 %
Double Excitation Contribution (+/-): 0.4871 % / 2.6528 %
||T1||/||T2|| : 5.5541
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.768043 |
| 3 1 | 2 4 | 95 | | 0.555215 |
| 3 1 | 4 4 | 97 | | 0.207279 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.046896 |
| 3 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | 0.058170 |
| 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.054975 |
| 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | -0.041554 |
| 3 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | 0.040031 |
| 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | -0.037880 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.196835
Printed all double excitations greater than 0.035440
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2578 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7876 %
Double Excitation Contribution (+/-): 0.5230 % / 2.6893 %
||T1||/||T2|| : 5.4891
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | -0.581356 |
| 3 1 | 2 4 | 95 | | 0.718523 |
| 3 1 | 4 4 | 97 | | 0.304453 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | -0.036639 |
| 3 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.045277 |
| 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.042911 |
| 3 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | 0.042001 |
| 3 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | 0.052145 |
| 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | -0.049437 |
| 3 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.037507 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.196761
Printed all double excitations greater than 0.035846
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.1810 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9227 %
Double Excitation Contribution (+/-): 0.5037 % / 2.5736 %
||T1||/||T2|| : 5.6121
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 4 | 96 | | 0.949520 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 28 4 3 | 95 140 | (-) 27339 | 0.053942 |
| 3 1 1 1 | 4 28 4 3 | 97 140 | (-) 27341 | 0.066640 |
| 3 1 1 1 | 8 28 4 3 | 101 140 | (-) 27345 | -0.063771 |
| 3 1 1 1 | 14 28 4 3 | 107 140 | (-) 27351 | -0.050179 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9568
Printed all single excitations greater than 0.196899
Printed all double excitations greater than 0.035085
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= 0.337395
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.229308 6.239796
2 0.303461 8.257585
3 0.337389 9.180832
Converged root to diff. 0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -106.106125636293200
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2398 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8601 %
Double Excitation Contribution (+/-): 0.4871 % / 2.6528 %
||T1||/||T2|| : 5.5541
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.768049 |
| 3 1 | 2 4 | 95 | | 0.555209 |
| 3 1 | 4 4 | 97 | | 0.207276 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.046896 |
| 3 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | 0.058171 |
| 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.054975 |
| 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | -0.041554 |
| 3 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | 0.040030 |
| 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | -0.037880 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.196835
Printed all double excitations greater than 0.035440
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2576 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7876 %
Double Excitation Contribution (+/-): 0.5230 % / 2.6893 %
||T1||/||T2|| : 5.4891
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | -0.581346 |
| 3 1 | 2 4 | 95 | | 0.718530 |
| 3 1 | 4 4 | 97 | | 0.304456 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | -0.036638 |
| 3 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.045276 |
| 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.042910 |
| 3 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | 0.042001 |
| 3 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | 0.052146 |
| 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | -0.049438 |
| 3 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.037507 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.196761
Printed all double excitations greater than 0.035846
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.1808 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9227 %
Double Excitation Contribution (+/-): 0.5037 % / 2.5736 %
||T1||/||T2|| : 5.6121
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 4 | 96 | | 0.949520 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 28 4 3 | 95 140 | (-) 27339 | 0.053942 |
| 3 1 1 1 | 4 28 4 3 | 97 140 | (-) 27341 | 0.066640 |
| 3 1 1 1 | 8 28 4 3 | 101 140 | (-) 27345 | -0.063771 |
| 3 1 1 1 | 14 28 4 3 | 107 140 | (-) 27351 | -0.050179 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9568
Printed all single excitations greater than 0.196899
Printed all double excitations greater than 0.035085
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= 0.303461
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.229338 6.240603
2 0.303498 8.258601
Converged root to diff. -0.000037 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -106.140016993665654
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2406 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9034 %
Double Excitation Contribution (+/-): 0.4821 % / 2.6146 %
||T1||/||T2|| : 5.5940
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.768153 |
| 3 1 | 2 4 | 95 | | 0.555414 |
| 3 1 | 4 4 | 97 | | 0.207359 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.046288 |
| 3 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | 0.057480 |
| 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.054464 |
| 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | -0.041356 |
| 3 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | 0.039619 |
| 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | -0.037585 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.196879
Printed all double excitations greater than 0.035195
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2586 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8313 %
Double Excitation Contribution (+/-): 0.5172 % / 2.6516 %
||T1||/||T2|| : 5.5279
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | -0.581664 |
| 3 1 | 2 4 | 95 | | 0.718557 |
| 3 1 | 4 4 | 97 | | 0.304467 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | -0.036158 |
| 3 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.044735 |
| 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.042505 |
| 3 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | 0.041541 |
| 3 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | 0.051599 |
| 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | -0.049029 |
| 3 1 1 1 | 17 27 1 3 | 17 139 | (-) 27065 | -0.037350 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.196806
Printed all double excitations greater than 0.035602
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.229338
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.229398 6.242232
Converged root to diff. -0.000060 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -106.214117189979206
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2422 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9884 %
Double Excitation Contribution (+/-): 0.4722 % / 2.5394 %
||T1||/||T2|| : 5.6749
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.768466 |
| 3 1 | 2 4 | 95 | | 0.555633 |
| 3 1 | 4 4 | 97 | | 0.207483 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.045112 |
| 3 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | 0.056130 |
| 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.053452 |
| 3 1 1 1 | 30 25 4 3 | 123 137 | (-) 26779 | -0.040958 |
| 3 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | 0.038788 |
| 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | -0.036976 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.196965
Printed all double excitations greater than 0.034708
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 74578
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= 0.519107
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3337435769 9.0816246987
2 0.5103965912 13.8885977428
3 0.5121937730 13.9375015467
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.109771420171811
@@ 4 2 -105.933118405864334
@@ 4 3 -105.931321224086687
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0816 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2697 %
Double Excitation Contribution : 10.7303 %
||T1||/||T2|| : 2.8843
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 49 | | 0.928672 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 55 3 2 | 37 111 | 52313 | -0.117009 |
| 4 1 1 1 | 7 55 3 2 | 39 111 | 52315 | -0.144579 |
| 4 1 1 1 | 11 55 3 2 | 43 111 | 52319 | 0.135343 |
| 4 1 1 1 | 1 55 4 2 | 49 111 | 52325 | 0.100892 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.188965
Printed all double excitations greater than 0.065514
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8886 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.9411 %
Double Excitation Contribution : 11.0589 %
||T1||/||T2|| : 2.8359
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 | 96 | | 0.532685 |
| 2 3 | 2 1 | 97 | | 0.362359 |
| 3 2 | 1 1 | 65 | | 0.532685 |
| 3 2 | 2 1 | 66 | | 0.362359 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | 0.078498 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | 56889 | -0.071624 |
| 3 1 2 1 | 15 35 1 3 | 79 147 | 56891 | -0.087830 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.078498 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | 65755 | -0.071624 |
| 2 1 3 1 | 30 49 1 4 | 125 217 | 65757 | -0.087830 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9317
Printed all single excitations greater than 0.188617
Printed all double excitations greater than 0.066510
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.9375 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.0355 %
Double Excitation Contribution : 10.9645 %
||T1||/||T2|| : 2.8496
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 | 96 | | -0.537504 |
| 2 3 | 2 1 | 97 | | -0.357771 |
| 3 2 | 1 1 | 65 | | 0.537504 |
| 3 2 | 2 1 | 66 | | 0.357771 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.079280 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | 56889 | -0.072362 |
| 3 1 2 1 | 15 35 1 3 | 79 147 | 56891 | -0.088734 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.079280 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | 65755 | 0.072362 |
| 2 1 3 1 | 30 49 1 4 | 125 217 | 65757 | 0.088734 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9341
Printed all single excitations greater than 0.188717
Printed all double excitations greater than 0.066225
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= 0.512194
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.333756 9.081952
2 0.510446 13.889934
3 0.512243 13.938836
Converged root to diff. -0.000049 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -105.931272182178120
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0820 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3021 %
Double Excitation Contribution : 10.6979 %
||T1||/||T2|| : 2.8892
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 49 | | 0.928849 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 55 3 2 | 37 111 | 52313 | -0.116705 |
| 4 1 1 1 | 7 55 3 2 | 39 111 | 52315 | -0.144244 |
| 4 1 1 1 | 11 55 3 2 | 43 111 | 52319 | 0.135102 |
| 4 1 1 1 | 1 55 4 2 | 49 111 | 52325 | 0.100809 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.189000
Printed all double excitations greater than 0.065415
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8899 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.9908 %
Double Excitation Contribution : 11.0092 %
||T1||/||T2|| : 2.8431
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 | 96 | | 0.532848 |
| 2 3 | 2 1 | 97 | | 0.362441 |
| 3 2 | 1 1 | 65 | | 0.532848 |
| 3 2 | 2 1 | 66 | | 0.362441 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | 0.078249 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | 56889 | -0.071297 |
| 3 1 2 1 | 15 35 1 3 | 79 147 | 56891 | -0.087465 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.078249 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | 65755 | -0.071297 |
| 2 1 3 1 | 30 49 1 4 | 125 217 | 65757 | -0.087465 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9318
Printed all single excitations greater than 0.188670
Printed all double excitations greater than 0.066360
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.9388 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.0856 %
Double Excitation Contribution : 10.9144 %
||T1||/||T2|| : 2.8570
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 | 96 | | -0.537665 |
| 2 3 | 2 1 | 97 | | -0.357859 |
| 3 2 | 1 1 | 65 | | 0.537665 |
| 3 2 | 2 1 | 66 | | 0.357859 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | -0.079027 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | 56889 | -0.072031 |
| 3 1 2 1 | 15 35 1 3 | 79 147 | 56891 | -0.088365 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.079027 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | 65755 | 0.072031 |
| 2 1 3 1 | 30 49 1 4 | 125 217 | 65757 | 0.088365 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9342
Printed all single excitations greater than 0.188770
Printed all double excitations greater than 0.066074
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= 0.510446
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.333762 9.082135
2 0.510461 13.890341
Converged root to diff. -0.000015 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -105.933054338595838
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0821 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3099 %
Double Excitation Contribution : 10.6901 %
||T1||/||T2|| : 2.8904
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 49 | | 0.928893 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 55 3 2 | 37 111 | 52313 | -0.116636 |
| 4 1 1 1 | 7 55 3 2 | 39 111 | 52315 | -0.144165 |
| 4 1 1 1 | 11 55 3 2 | 43 111 | 52319 | 0.135046 |
| 4 1 1 1 | 1 55 4 2 | 49 111 | 52325 | 0.100786 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.189008
Printed all double excitations greater than 0.065392
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8903 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.0018 %
Double Excitation Contribution : 10.9982 %
||T1||/||T2|| : 2.8447
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 | 96 | | 0.532882 |
| 2 3 | 2 1 | 97 | | 0.362461 |
| 3 2 | 1 1 | 65 | | 0.532882 |
| 3 2 | 2 1 | 66 | | 0.362461 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 50 1 4 | 3 218 | 65761 | 0.078203 |
| 3 1 2 1 | 13 35 1 3 | 77 147 | 56889 | -0.071236 |
| 3 1 2 1 | 15 35 1 3 | 79 147 | 56891 | -0.087399 |
| 3 1 2 1 | 19 35 1 3 | 83 147 | 56895 | 0.078203 |
| 2 1 3 1 | 28 49 1 4 | 123 217 | 65755 | -0.071236 |
| 2 1 3 1 | 30 49 1 4 | 125 217 | 65757 | -0.087399 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9318
Printed all single excitations greater than 0.188682
Printed all double excitations greater than 0.066327
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.333762
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.333972 9.087847
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.333972
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.333972 9.087838
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -106.109543103150799
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0878 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0324 %
Double Excitation Contribution : 9.9676 %
||T1||/||T2|| : 3.0054
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 49 | | 0.932637 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 55 3 2 | 37 111 | 52313 | -0.109781 |
| 4 1 1 1 | 7 55 3 2 | 39 111 | 52315 | -0.136367 |
| 4 1 1 1 | 11 55 3 2 | 43 111 | 52319 | 0.129242 |
| 4 1 1 1 | 1 55 4 2 | 49 111 | 52325 | 0.098662 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9628
Printed all single excitations greater than 0.189771
Printed all double excitations greater than 0.063143
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 149030
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= 0.518763
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3340418933 9.0897423021
2 0.5078353539 13.8189029309
3 0.5118330878 13.9276868039
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.109473103725364
@@ 4 2 -105.935679643152866
@@ 4 3 -105.931681909257975
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0897 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5371 %
Double Excitation Contribution (+/-): 0.5698 % / 2.8932 %
||T1||/||T2|| : 5.2799
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 49 | | 0.966032 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 55 3 2 | 37 111 | (-) 52313 | 0.060806 |
| 4 1 1 1 | 7 55 3 2 | 39 111 | (-) 52315 | 0.075133 |
| 4 1 1 1 | 11 55 3 2 | 43 111 | (-) 52319 | -0.070319 |
| 4 1 1 1 | 1 55 4 2 | 49 111 | (-) 52325 | -0.052432 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.196507
Printed all double excitations greater than 0.037218
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8189 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2470 %
Double Excitation Contribution (+/-): 1.8959 % / 2.8571 %
||T1||/||T2|| : 4.4765
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 | 96 | | 0.537045 |
| 2 3 | 2 1 | 97 | | 0.385317 |
| 3 2 | 1 1 | 65 | | 0.537045 |
| 3 2 | 2 1 | 66 | | 0.385317 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 15 35 1 3 | 79 147 | (-) 56891 | 0.044278 |
| 2 1 3 1 | 30 49 1 4 | 125 217 | (-) 65757 | 0.044278 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9369
Printed all single excitations greater than 0.195189
Printed all double excitations greater than 0.043603
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.9277 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1064 %
Double Excitation Contribution (+/-): 1.9538 % / 2.9398 %
||T1||/||T2|| : 4.4085
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 | 96 | | -0.553881 |
| 2 3 | 2 1 | 97 | | -0.371279 |
| 3 2 | 1 1 | 65 | | 0.553881 |
| 3 2 | 2 1 | 66 | | 0.371279 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 15 35 1 3 | 79 147 | (+) 56891 | -0.044414 |
| 3 1 2 1 | 15 35 1 3 | 79 147 | (-) 56891 | 0.045784 |
| 2 1 3 1 | 30 49 1 4 | 125 217 | (+) 65757 | 0.044414 |
| 2 1 3 1 | 30 49 1 4 | 125 217 | (-) 65757 | -0.045784 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9473
Printed all single excitations greater than 0.195045
Printed all double excitations greater than 0.044243
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= 0.511833
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.334052 9.090014
2 0.507878 13.820064
3 0.511880 13.928971
Converged root to diff. -0.000047 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -105.931634698337092
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0900 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5482 %
Double Excitation Contribution (+/-): 0.5682 % / 2.8836 %
||T1||/||T2|| : 5.2887
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 49 | | 0.966090 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 55 3 2 | 37 111 | (-) 52313 | 0.060636 |
| 4 1 1 1 | 7 55 3 2 | 39 111 | (-) 52315 | 0.074946 |
| 4 1 1 1 | 11 55 3 2 | 43 111 | (-) 52319 | -0.070186 |
| 4 1 1 1 | 1 55 4 2 | 49 111 | (-) 52325 | -0.052383 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.196518
Printed all double excitations greater than 0.037158
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8201 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2744 %
Double Excitation Contribution (+/-): 1.8821 % / 2.8435 %
||T1||/||T2|| : 4.4901
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 | 96 | | 0.537120 |
| 2 3 | 2 1 | 97 | | 0.385373 |
| 3 2 | 1 1 | 65 | | 0.537120 |
| 3 2 | 2 1 | 66 | | 0.385373 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 15 35 1 3 | 79 147 | (-) 56891 | 0.044089 |
| 2 1 3 1 | 30 49 1 4 | 125 217 | (-) 65757 | 0.044089 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9370
Printed all single excitations greater than 0.195217
Printed all double excitations greater than 0.043477
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.9290 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1347 %
Double Excitation Contribution (+/-): 1.9395 % / 2.9257 %
||T1||/||T2|| : 4.4220
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 | 96 | | -0.553968 |
| 2 3 | 2 1 | 97 | | -0.371328 |
| 3 2 | 1 1 | 65 | | 0.553968 |
| 3 2 | 2 1 | 66 | | 0.371328 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 15 35 1 3 | 79 147 | (+) 56891 | -0.044190 |
| 3 1 2 1 | 15 35 1 3 | 79 147 | (-) 56891 | 0.045588 |
| 2 1 3 1 | 30 49 1 4 | 125 217 | (+) 65757 | 0.044190 |
| 2 1 3 1 | 30 49 1 4 | 125 217 | (-) 65757 | -0.045588 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9474
Printed all single excitations greater than 0.195074
Printed all double excitations greater than 0.044115
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= 0.507878
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.334066 9.090396
2 0.507902 13.820703
Converged root to diff. -0.000023 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -105.935613478889977
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0904 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5542 %
Double Excitation Contribution (+/-): 0.5673 % / 2.8785 %
||T1||/||T2|| : 5.2934
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 49 | | 0.966122 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 55 3 2 | 37 111 | (-) 52313 | 0.060548 |
| 4 1 1 1 | 7 55 3 2 | 39 111 | (-) 52315 | 0.074848 |
| 4 1 1 1 | 11 55 3 2 | 43 111 | (-) 52319 | -0.070116 |
| 4 1 1 1 | 1 55 4 2 | 49 111 | (-) 52325 | -0.052355 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.196524
Printed all double excitations greater than 0.037126
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8207 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2896 %
Double Excitation Contribution (+/-): 1.8746 % / 2.8358 %
||T1||/||T2|| : 4.4977
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 | 96 | | 0.537148 |
| 2 3 | 2 1 | 97 | | 0.385409 |
| 3 2 | 1 1 | 65 | | 0.537148 |
| 3 2 | 2 1 | 66 | | 0.385409 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 15 35 1 3 | 79 147 | (-) 56891 | 0.043984 |
| 2 1 3 1 | 30 49 1 4 | 125 217 | (-) 65757 | 0.043984 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9370
Printed all single excitations greater than 0.195233
Printed all double excitations greater than 0.043407
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.334066
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.334258 9.095612
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.334258
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.334259 9.095655
Converged root to diff. -0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -106.109255810882715
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0957 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7967 %
Double Excitation Contribution (+/-): 0.5351 % / 2.6682 %
||T1||/||T2|| : 5.4971
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 49 | | 0.967313 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 55 3 2 | 37 111 | (-) 52313 | 0.056779 |
| 4 1 1 1 | 7 55 3 2 | 39 111 | (-) 52315 | 0.070554 |
| 4 1 1 1 | 11 55 3 2 | 43 111 | (-) 52319 | -0.066946 |
| 4 1 1 1 | 1 55 4 2 | 49 111 | (-) 52325 | -0.051135 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.196771
Printed all double excitations greater than 0.035796
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -106.0441041558
Total MP2 energy: -106.4319383333
Total CC2 energy: -106.4382192956
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1466364 | 3.99018 | 32182.967 | 90.61 |
| ^1A1 | 2 | 0.2085348 | 5.67452 | 45768.097 | 90.58 |
| ^1A1 | 3 | 0.2400596 | 6.53235 | 52686.981 | 91.44 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1310714 | 3.56664 | 28766.854 | 98.34 |
| ^3A1 | 2 | 0.2069874 | 5.63241 | 45428.489 | 97.15 |
| ^3A1 | 3 | 0.2369668 | 6.44820 | 52008.207 | 96.68 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2041084 | 5.55407 | 44796.619 | 90.57 |
| ^1B1 | 2 | 0.2744427 | 7.46796 | 60233.200 | 90.24 |
| ^1B1 | 3 | 0.3122809 | 8.49760 | 68537.739 | 91.04 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2037816 | 5.54518 | 44724.882 | 97.07 |
| ^3B1 | 2 | 0.2738966 | 7.45310 | 60113.348 | 96.91 |
| ^3B1 | 3 | 0.3121292 | 8.49347 | 68504.440 | 97.15 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2041084 | 5.55407 | 44796.619 | 90.57 |
| ^1B2 | 2 | 0.2744427 | 7.46796 | 60233.200 | 90.24 |
| ^1B2 | 3 | 0.3122809 | 8.49760 | 68537.739 | 91.04 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2037816 | 5.54518 | 44724.882 | 97.07 |
| ^3B2 | 2 | 0.2738966 | 7.45310 | 60113.348 | 96.91 |
| ^3B2 | 3 | 0.3121292 | 8.49347 | 68504.440 | 97.15 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3062763 | 8.33420 | 67219.878 | 90.89 |
| ^1A2 | 2 | 0.4748606 | 12.92162 | 104219.865 | 90.72 |
| ^1A2 | 3 | 0.4761848 | 12.95765 | 104510.473 | 90.78 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3070927 | 8.35642 | 67399.063 | 97.01 |
| ^3A2 | 2 | 0.4735649 | 12.88636 | 103935.486 | 96.18 |
| ^3A2 | 3 | 0.4761403 | 12.95644 | 104500.722 | 96.07 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.2915829063
2 ^1A1 -106.2296845009
3 ^1A1 -106.1981597450
1 ^3A1 -106.3071478628
2 ^3A1 -106.2312318700
3 ^3A1 -106.2012524670
1 ^1B1 -106.2341108775
2 ^1B1 -106.1637766413
3 ^1B1 -106.1259383770
1 ^3B1 -106.2344377384
2 ^3B1 -106.1643227246
3 ^3B1 -106.1260900981
1 ^1B2 -106.2341108775
2 ^1B2 -106.1637766413
3 ^1B2 -106.1259383770
1 ^3B2 -106.2344377384
2 ^3B2 -106.1643227246
3 ^3B2 -106.1260900981
1 ^1A2 -106.1319429946
2 ^1A2 -105.9633586463
3 ^1A2 -105.9620345388
1 ^3A2 -106.1311265638
2 ^3A2 -105.9646543735
3 ^3A2 -105.9620789695
Total SCF energy: -106.0441041558
Total RSTAR energy: -106.4382192956
Total CCSD energy: -106.4319714783
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1701935 | 4.63120 | 37353.154 | 94.06 |
| ^1A1 | 2 | 0.2390392 | 6.50459 | 52463.044 | 94.59 |
| ^1A1 | 3 | 0.2746888 | 7.47466 | 60287.229 | 95.14 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1415818 | 3.85264 | 31073.620 | 98.86 |
| ^3A1 | 2 | 0.2329556 | 6.33904 | 51127.846 | 98.44 |
| ^3A1 | 3 | 0.2715304 | 7.38872 | 59594.041 | 98.35 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2326128 | 6.32972 | 51052.617 | 94.70 |
| ^1B1 | 2 | 0.3065046 | 8.34041 | 67269.981 | 94.70 |
| ^1B1 | 3 | 0.3399735 | 9.25115 | 74615.562 | 94.72 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2299222 | 6.25650 | 50462.092 | 98.41 |
| ^3B1 | 2 | 0.3044219 | 8.28374 | 66812.888 | 98.38 |
| ^3B1 | 3 | 0.3381648 | 9.20193 | 74218.587 | 98.39 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2326128 | 6.32972 | 51052.617 | 94.70 |
| ^1B2 | 2 | 0.3065046 | 8.34041 | 67269.981 | 94.70 |
| ^1B2 | 3 | 0.3399735 | 9.25115 | 74615.562 | 94.72 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2299222 | 6.25650 | 50462.092 | 98.41 |
| ^3B2 | 2 | 0.3044219 | 8.28374 | 66812.888 | 98.38 |
| ^3B2 | 3 | 0.3381648 | 9.20193 | 74218.587 | 98.39 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3353170 | 9.12444 | 73593.576 | 94.76 |
| ^1A2 | 2 | 0.5173532 | 14.07790 | 113545.895 | 95.26 |
| ^1A2 | 3 | 0.5191071 | 14.12562 | 113930.838 | 95.39 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3353772 | 9.12608 | 73606.783 | 98.35 |
| ^3A2 | 2 | 0.5140539 | 13.98812 | 112821.798 | 98.33 |
| ^3A2 | 3 | 0.5187634 | 14.11627 | 113855.400 | 98.28 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.2617779836
2 ^1A1 -106.1929322593
3 ^1A1 -106.1572826499
1 ^3A1 -106.2903896472
2 ^3A1 -106.1990158668
3 ^3A1 -106.1604410456
1 ^1B1 -106.1993586398
2 ^1B1 -106.1254668888
3 ^1B1 -106.0919979596
1 ^3B1 -106.2020492666
2 ^3B1 -106.1275495581
3 ^3B1 -106.0938067090
1 ^1B2 -106.1993586398
2 ^1B2 -106.1254668888
3 ^1B2 -106.0919979596
1 ^3B2 -106.2020492666
2 ^3B2 -106.1275495581
3 ^3B2 -106.0938067090
1 ^1A2 -106.0966544699
2 ^1A2 -105.9146183105
3 ^1A2 -105.9128643799
1 ^3A2 -106.0965942952
2 ^3A2 -105.9179175396
3 ^3A2 -105.9132080997
Total SCF energy: -106.0441041558
Total RSTAR energy: -106.4319714783
Total CC3 energy: -106.4435149971
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1663721 | 4.52721 | 36514.451 | 88.85 |
| ^1A1 | 2 | 0.2369542 | 6.44785 | 52005.441 | 89.90 |
| ^1A1 | 3 | 0.2731917 | 7.43392 | 59958.647 | 90.97 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1449749 | 3.94497 | 31818.303 | 98.27 |
| ^3A1 | 2 | 0.2328901 | 6.33726 | 51113.474 | 97.04 |
| ^3A1 | 3 | 0.2703225 | 7.35585 | 59328.921 | 96.73 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2312587 | 6.29287 | 50755.409 | 90.13 |
| ^1B1 | 2 | 0.3049908 | 8.29922 | 66937.748 | 89.86 |
| ^1B1 | 3 | 0.3385624 | 9.21275 | 74305.849 | 90.14 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2293978 | 6.24223 | 50346.999 | 96.99 |
| ^3B1 | 2 | 0.3034980 | 8.25860 | 66610.112 | 96.83 |
| ^3B1 | 3 | 0.3373894 | 9.18083 | 74048.405 | 96.92 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2312587 | 6.29287 | 50755.409 | 90.13 |
| ^1B2 | 2 | 0.3049908 | 8.29922 | 66937.748 | 89.86 |
| ^1B2 | 3 | 0.3385624 | 9.21275 | 74305.849 | 90.14 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2293978 | 6.24223 | 50346.999 | 96.99 |
| ^3B2 | 2 | 0.3034980 | 8.25860 | 66610.112 | 96.83 |
| ^3B2 | 3 | 0.3373894 | 9.18083 | 74048.405 | 96.92 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3339719 | 9.08784 | 73298.358 | 90.03 |
| ^1A2 | 2 | 0.5104607 | 13.89034 | 112033.164 | 89.00 |
| ^1A2 | 3 | 0.5122428 | 13.93884 | 112424.302 | 89.09 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3342592 | 9.09566 | 73361.411 | 96.80 |
| ^3A2 | 2 | 0.5079015 | 13.82070 | 111471.497 | 95.29 |
| ^3A2 | 3 | 0.5118803 | 13.92897 | 112344.739 | 95.13 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.2771429162
2 ^1A1 -106.2065607724
3 ^1A1 -106.1703232966
1 ^3A1 -106.2985401391
2 ^3A1 -106.2106248701
3 ^3A1 -106.1731925388
1 ^1B1 -106.2122563373
2 ^1B1 -106.1385241713
3 ^1B1 -106.1049526329
1 ^3B1 -106.2141171900
2 ^3B1 -106.1400169937
3 ^3B1 -106.1061256363
1 ^1B2 -106.2122563373
2 ^1B2 -106.1385241713
3 ^1B2 -106.1049526329
1 ^3B2 -106.2141171900
2 ^3B2 -106.1400169937
3 ^3B2 -106.1061256363
1 ^1A2 -106.1095431032
2 ^1A2 -105.9330543386
3 ^1A2 -105.9312721822
1 ^3A2 -106.1092558109
2 ^3A2 -105.9356134789
3 ^3A2 -105.9316346983
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 50699.417 12785.425
Date and time (Linux) : Thu Jan 23 11:03:42 2020
Host name : nazare013.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 14 hours 5 minutes 6 seconds
Total wall time used in DALTON: 3 hours 33 minutes 7 seconds
Date and time (Linux) : Thu Jan 23 11:03:42 2020
Host name : nazare013.cluster
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