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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 07:31:25 2020
Host name : nazare065.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 1.200
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 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 0.32363627 Isotope 1
3 : 0.00000000 0.00000000 -0.87636373 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 -0.8763637289
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.3236362711
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 : 0.635013 0.000000
Max interatomic separation is 0.6350 Angstrom ( 1.2000 Bohr)
between atoms 2 and 1, "F " and "Li ".
Min YX interatomic separation is 0.6350 Angstrom ( 1.2000 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 0.635013
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 2.066131 0.000000 1.000000 0.000000
IC 2.066131 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 244601.66 MHz ( 8.159033 cm-1)
@ Nuclear repulsion energy : 22.500000000000 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 0.28363525 0.72092886 2.40475982
Time used in DERHAM is 0.16 seconds
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 11673137 ( 24.0% )
HERMIT - Megabytes written: 133.668
Time used in TWOINT is 4.43 seconds
Total CPU time used in HERMIT: 4.85 seconds
Total wall time used in HERMIT: 1.51 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
-26.394731 -3.158043 -1.247899 -0.404883 -0.177688
-0.105956
Huckel EWMO eigenvalues for symmetry : 2
-0.747648 -0.112352
Huckel EWMO eigenvalues for symmetry : 3
-0.747648 -0.112352
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Thu Jan 23 07:31:27 2020
Host name : nazare065.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 1.17 seconds
WALL time used in FORMSUP is 0.59 seconds
@ 1 -103.771851089 5.91D+00 -1.04D+02 4 1 1 0
Virial theorem: -V/T = 1.897107
@ MULPOP Li 0.99; F -0.99;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -104.681075242 1.15D+00 -9.09D-01 4 1 1 0
Virial theorem: -V/T = 1.937375
@ MULPOP Li -0.20; F 0.20;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -104.820091764 4.44D-01 -1.39D-01 4 1 1 0
Virial theorem: -V/T = 1.937441
@ MULPOP Li -0.56; F 0.56;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -104.910005089 4.24D-01 -8.99D-02 4 1 1 0
Virial theorem: -V/T = 1.947634
@ MULPOP Li -0.79; F 0.79;
4 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 5 -104.960792266 3.79D-01 -5.08D-02 4 1 1 0
Virial theorem: -V/T = 1.949773
@ MULPOP Li -0.91; F 0.91;
5 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 6 -105.026949756 3.29D-01 -6.62D-02 4 1 1 0
Virial theorem: -V/T = 1.956928
@ MULPOP Li -1.14; F 1.14;
6 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 7 -105.045583094 1.75D-01 -1.86D-02 4 1 1 0
Virial theorem: -V/T = 1.957408
@ MULPOP Li -1.23; F 1.23;
7 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 8 -105.053178025 4.32D-02 -7.59D-03 4 1 1 0
Virial theorem: -V/T = 1.958021
@ MULPOP Li -1.32; F 1.32;
-----------------------------------------------------------------------------
@ 9 -105.053331640 2.02D-02 -1.54D-04 4 1 1 0
Virial theorem: -V/T = 1.958417
@ MULPOP Li -1.32; F 1.32;
-----------------------------------------------------------------------------
@ 10 -105.053367053 8.20D-03 -3.54D-05 4 1 1 0
Virial theorem: -V/T = 1.958661
@ MULPOP Li -1.33; F 1.33;
-----------------------------------------------------------------------------
@ 11 -105.053373954 1.24D-03 -6.90D-06 4 1 1 0
Virial theorem: -V/T = 1.958602
@ MULPOP Li -1.33; F 1.33;
-----------------------------------------------------------------------------
@ 12 -105.053374269 2.00D-04 -3.15D-07 4 1 1 0
Virial theorem: -V/T = 1.958602
@ MULPOP Li -1.33; F 1.33;
-----------------------------------------------------------------------------
@ 13 -105.053374277 3.56D-05 -7.21D-09 4 1 1 0
Virial theorem: -V/T = 1.958600
@ MULPOP Li -1.33; F 1.33;
-----------------------------------------------------------------------------
@ 14 -105.053374277 5.99D-06 -2.39D-10 4 1 1 0
Virial theorem: -V/T = 1.958600
@ MULPOP Li -1.33; F 1.33;
-----------------------------------------------------------------------------
@ 15 -105.053374277 1.92D-06 -6.25D-12 4 1 1 0
Virial theorem: -V/T = 1.958600
@ MULPOP Li -1.33; F 1.33;
-----------------------------------------------------------------------------
@ 16 -105.053374277 4.77D-07 -4.55D-13 4 1 1 0
@ *** DIIS converged in 16 iterations !
@ Converged SCF energy, gradient: -105.053374276880 4.77D-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 -26.69732961 -3.51988242 -1.56714308 -0.26133035 0.02301843
0.04039409 0.10620857 0.11734053 0.17146492 0.17843473
0.24304685 0.30668662 0.41219846 0.45259539 0.47179998
0.49930579 0.55667404 0.67681774 0.83899922 0.93465266
0.95062857 1.14927770 1.16054803 1.25157255
2 B1 -1.11352833 0.03350822 0.11798776 0.17460697 0.32105322
0.45502369 0.48415958 0.49633129 0.68170192 0.96289529
1.07604432 1.23450708 1.26146203 1.34591714 1.36274569
1.75742842 2.18926706 2.50444125 3.68113987 4.01679892
4.56266869
3 B2 -1.11352833 0.03350822 0.11798776 0.17460697 0.32105322
0.45502369 0.48415958 0.49633129 0.68170192 0.96289529
1.07604432 1.23450708 1.26146203 1.34591714 1.36274569
1.75742842 2.18926706 2.50444125 3.68113987 4.01679892
4.56266869
4 A2 0.17146492 0.45259539 0.49930579 0.95062857 1.16054803
1.25157255 1.33870101 1.86173552 2.53230985 4.65643401
5.87236572 11.35938780 11.62185587 14.77119795 15.19256018
31.55366493
E(LUMO) : 0.02301843 au (symmetry 1)
- E(HOMO) : -0.26133035 au (symmetry 1)
------------------------------------------
gap : 0.28434879 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 3.129 1.080
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -105.053374276880
@ Nuclear repulsion: 22.500000000000
@ Electronic energy: -127.553374276880
@ Final gradient norm: 0.000000477159
Date and time (Linux) : Thu Jan 23 07:31:28 2020
Host name : nazare065.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 0.0014 -1.0665 0.1272 0.0673 -0.0339 -0.0430 -0.0413
2 Li :s 0.0042 -0.2719 -0.3687 0.3907 -0.0918 -0.1787 -0.0432
3 Li :s -0.0067 -0.9635 -0.0455 -0.1179 -17.8690 -20.3539 -32.4018
4 Li :s -0.0007 -0.8164 -0.0050 0.0503 37.6362 32.6387 74.7315
5 Li :s -0.0000 0.0258 -0.0002 -0.0716 -4.3439 -3.8883 -5.4889
6 Li :pz -0.0032 -0.3077 -0.0417 0.4802 -0.0653 -0.0815 0.2110
7 Li :pz 0.0046 0.2458 0.0417 0.0857 2.0242 -1.4036 6.4991
8 Li :pz 0.0001 0.0031 0.0012 -0.0135 0.5431 -0.7315 2.5175
9 Li :pz -0.0000 -0.0005 -0.0004 -0.0014 -0.8747 1.1073 -1.1653
10 Li :dxx -0.0002 0.0486 0.0193 -0.0377 -0.0427 0.0350 -0.2070
11 Li :dyy -0.0002 0.0486 0.0193 -0.0377 -0.0427 0.0350 -0.2070
12 Li :dzz -0.0007 -0.0061 0.0040 0.0440 0.0902 -0.0851 0.3873
13 Li :dxx 0.0016 0.2422 0.0061 -0.0522 -0.6949 0.2032 -1.8361
14 Li :dyy 0.0016 0.2422 0.0061 -0.0522 -0.6949 0.2032 -1.8361
15 Li :dzz 0.0018 0.2830 0.0051 -0.0666 -0.6933 0.1451 -2.3916
16 Li :dxx 0.0002 0.1282 0.0017 -0.0478 -4.1952 -3.5365 -8.7450
17 Li :dyy 0.0002 0.1282 0.0017 -0.0478 -4.1952 -3.5365 -8.7450
18 Li :dzz 0.0002 0.1263 0.0007 -0.0715 -4.2252 -3.4352 -8.6436
19 Li :fxxz -0.0006 -0.0284 0.0003 0.0160 -0.1295 0.0529 -0.3677
20 Li :fyyz -0.0006 -0.0284 0.0003 0.0160 -0.1295 0.0529 -0.3677
21 Li :fzzz -0.0008 -0.0405 -0.0054 0.0331 -0.1030 0.0120 -0.2677
22 Li :fxxz -0.0003 -0.0167 -0.0047 0.0013 -0.2066 0.1691 -0.6833
23 Li :fyyz -0.0003 -0.0167 -0.0047 0.0013 -0.2066 0.1691 -0.6833
24 Li :fzzz -0.0003 -0.0143 -0.0040 -0.0064 -0.2082 0.1705 -0.7048
26 Li :g500 -0.0001 -0.0072 0.0003 -0.0020 0.0194 -0.0024 0.0152
27 Li :g500 -0.0002 -0.0114 0.0011 0.0019 0.0257 -0.0103 0.0844
29 Li :g500 -0.0002 -0.0114 0.0011 0.0019 0.0257 -0.0103 0.0844
30 Li :g500 -0.0001 -0.0102 -0.0001 0.0055 0.0174 -0.0148 0.0841
31 F :s -1.0015 0.0111 0.0025 0.0043 -0.0022 0.0021 -0.0055
32 F :s -0.0087 -0.4435 -0.8760 0.3403 -0.0247 -0.0606 -0.0455
33 F :s -0.0018 -0.0574 -0.0088 0.0379 0.0132 -0.0526 0.0732
34 F :s 0.0035 0.2916 -0.0368 -0.0945 -0.2110 -0.0535 -0.5775
35 F :s 0.0131 0.6930 -0.1111 -0.4078 -1.3407 1.7516 -5.4521
36 F :pz 0.0140 0.3373 -0.4089 -0.5579 0.1387 0.1121 -0.1866
37 F :pz -0.0068 0.0082 0.0005 -0.0285 -0.0593 -0.0123 -0.1636
38 F :pz -0.0069 -0.2706 0.1375 0.0864 0.2909 0.0680 0.7967
39 F :pz -0.0039 -0.1588 0.1092 -0.0689 0.1464 0.0121 0.5261
43 F :dxx -0.0012 0.0109 -0.0044 -0.0010 0.0015 -0.0041 0.0037
44 F :dyy -0.0012 0.0109 -0.0044 -0.0010 0.0015 -0.0041 0.0037
45 F :dzz 0.0019 -0.0495 0.0070 0.0233 -0.0024 -0.0059 0.0126
46 F :dxx -0.0007 -0.0134 -0.0034 0.0059 -0.0168 -0.0493 -0.0094
47 F :dyy -0.0007 -0.0134 -0.0034 0.0059 -0.0168 -0.0493 -0.0094
48 F :dzz -0.0004 0.0254 0.0002 -0.0271 -0.0202 -0.0448 -0.0401
52 F :fxxz 0.0001 0.0088 -0.0056 -0.0077 -0.0226 -0.0071 -0.0596
53 F :fyyz 0.0001 0.0088 -0.0056 -0.0077 -0.0226 -0.0071 -0.0596
54 F :fzzz -0.0000 0.0060 -0.0074 -0.0041 -0.0224 -0.0075 -0.0569
Orbital 8 9 10 11 12 13 14
1 Li :s 0.1334 0.0000 -0.1565 0.0706 0.0358 0.0962 -0.0000
2 Li :s 0.5563 0.0000 -0.2985 0.5614 -0.2122 0.2935 -0.0000
3 Li :s -33.7288 0.0000 -32.7088 50.6123 14.9779 -58.2092 -0.0000
4 Li :s 51.3438 -0.0000 53.2787 -89.5157 -76.3352 87.3106 0.0000
5 Li :s -4.1855 0.0000 -3.5891 5.0991 3.4293 -4.2623 -0.0000
6 Li :pz 0.1819 0.0000 0.0756 0.1947 -0.1872 -0.0070 -0.0000
7 Li :pz -2.4700 0.0000 -1.4295 -0.8932 -18.0388 -6.8803 -0.0000
8 Li :pz -1.7807 0.0000 -1.1217 0.3344 -3.9513 -1.7426 -0.0000
9 Li :pz 0.8649 -0.0000 0.4376 -0.1204 1.0360 0.4410 0.0000
10 Li :dxx 0.0612 -0.4043 -0.1381 -0.0453 0.7167 -0.6186 0.7948
11 Li :dyy 0.0612 0.4043 -0.1381 -0.0453 0.7167 -0.6186 -0.7948
12 Li :dzz -0.3854 -0.0000 0.3003 0.5664 -1.1164 -0.9137 0.0000
13 Li :dxx 0.1528 1.8352 0.9326 1.1930 3.8339 2.9541 -3.6336
14 Li :dyy 0.1528 -1.8352 0.9326 1.1930 3.8339 2.9541 3.6336
15 Li :dzz 1.4689 -0.0000 -1.6640 -1.6274 6.1807 1.3253 0.0000
16 Li :dxx -5.4610 -0.9059 -6.5311 10.4205 10.1563 -10.9996 0.7909
17 Li :dyy -5.4610 0.9059 -6.5311 10.4205 10.1563 -10.9996 -0.7909
18 Li :dzz -6.0540 0.0000 -5.2630 11.3828 9.8217 -10.4758 -0.0000
19 Li :fxxz 0.0635 0.0141 0.0942 0.1417 0.9698 -0.0046 0.0982
20 Li :fyyz 0.0635 -0.0141 0.0942 0.1417 0.9698 -0.0046 -0.0982
21 Li :fzzz 0.0204 -0.0000 0.0405 0.1747 0.6593 -0.1548 0.0000
22 Li :fxxz 0.3611 -0.0338 0.1565 0.0374 1.9774 1.1018 -0.3090
23 Li :fyyz 0.3611 0.0338 0.1565 0.0374 1.9774 1.1018 0.3090
24 Li :fzzz 0.3076 -0.0000 0.2128 0.0232 2.0281 0.6338 0.0000
25 Li :g500 0.0228 -0.1408 -0.0659 -0.0510 0.0384 -0.1532 0.2698
26 Li :g500 0.0456 0.0000 -0.1317 -0.1020 0.0767 -0.3065 -0.0000
27 Li :g500 -0.0837 -0.1394 0.0632 0.1292 -0.1919 -0.3118 0.2693
28 Li :g500 0.0228 0.1408 -0.0659 -0.0510 0.0384 -0.1532 -0.2698
29 Li :g500 -0.0837 0.1394 0.0632 0.1292 -0.1919 -0.3118 -0.2693
30 Li :g500 -0.1167 -0.0000 0.1261 0.1890 -0.2566 -0.2166 0.0000
31 F :s 0.0063 0.0000 0.0089 0.0057 0.0136 0.0241 0.0000
32 F :s 0.1595 0.0000 0.0921 0.0788 -0.0937 -0.0477 0.0000
33 F :s -0.0714 -0.0000 -0.0856 -0.0081 -0.2257 -0.4346 -0.0000
34 F :s -0.4361 -0.0000 0.1328 0.6450 0.9465 -1.6924 -0.0000
35 F :s 4.0506 -0.0000 1.2615 -1.0304 16.0416 12.2081 0.0000
36 F :pz -0.3135 0.0000 -0.0187 -0.4858 -0.0212 -0.0162 -0.0000
37 F :pz -0.0428 -0.0000 -0.0446 0.1517 0.3123 -0.0916 0.0000
38 F :pz 0.1234 0.0000 0.2226 -0.7526 -1.5400 0.4795 -0.0000
39 F :pz -0.3346 0.0000 -0.0267 -0.4203 -1.3268 1.2651 -0.0000
42 F :dzz -0.0043 -0.0000 -0.0026 -0.0043 -0.0021 -0.0124 -0.0000
43 F :dxx -0.0044 -0.0021 -0.0079 0.0032 -0.0190 -0.0295 -0.0052
44 F :dyy -0.0044 0.0021 -0.0079 0.0032 -0.0190 -0.0295 0.0052
45 F :dzz -0.0032 -0.0000 -0.0003 -0.0009 -0.0153 -0.0434 -0.0000
46 F :dxx -0.1308 -0.0121 -0.0389 0.1093 -0.0820 -0.5695 -0.0440
47 F :dyy -0.1308 0.0121 -0.0389 0.1093 -0.0820 -0.5695 0.0440
48 F :dzz -0.1477 0.0000 -0.0734 0.0796 -0.0076 -0.6324 -0.0000
52 F :fxxz -0.0167 0.0014 -0.0204 0.0612 0.1110 -0.0399 0.0032
53 F :fyyz -0.0167 -0.0014 -0.0204 0.0612 0.1110 -0.0399 -0.0032
54 F :fzzz -0.0158 -0.0000 -0.0164 0.0637 0.1043 -0.0345 0.0000
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :px -0.2173 0.0064 -0.0127 -0.0532 0.0083 -0.1201 -0.1130
2 Li :px 0.4482 1.5858 -4.6440 0.1164 -11.7394 -1.1142 -8.9610
3 Li :px 0.0124 0.7796 -2.8298 -0.2157 -3.5674 -0.7522 -0.6114
4 Li :px -0.0024 -1.3777 1.4098 0.0991 1.0253 0.2108 0.1130
5 Li :dxz -0.0452 0.2228 -0.8387 0.8392 -1.8742 -1.7003 -2.3291
6 Li :dxz 0.0312 0.1580 0.6142 -3.8240 -0.0991 6.2709 6.0513
7 Li :dxz -0.0042 -0.0870 -0.2982 1.8124 0.1459 -1.3566 -1.1426
8 Li :fxxx -0.0337 -0.0645 0.1785 0.0245 0.4393 0.1474 0.1035
9 Li :fxyy -0.0337 -0.0645 0.1785 0.0245 0.4393 0.1474 0.1035
10 Li :fxzz -0.0468 0.0440 -0.1201 0.0118 -0.3403 -0.2175 -0.0332
11 Li :fxxx -0.0345 -0.1822 0.5328 -0.0279 1.4323 0.0695 0.9961
12 Li :fxyy -0.0345 -0.1822 0.5328 -0.0279 1.4323 0.0695 0.9961
13 Li :fxzz -0.0296 -0.1498 0.4274 0.0669 1.0636 0.8105 -0.1289
14 Li :g500 -0.0016 0.0126 -0.1210 0.3076 -0.1974 -0.4530 -0.6783
15 Li :g500 -0.0016 0.0126 -0.1210 0.3076 -0.1974 -0.4530 -0.6783
16 Li :g500 -0.0034 0.0354 -0.1869 0.3140 -0.3716 -0.4723 -0.7916
17 F :px -1.0161 0.0439 0.1607 0.0073 -0.1986 -0.0826 -0.0123
18 F :px -0.0513 0.0591 -0.1310 -0.0780 -0.3282 -0.3742 0.3698
19 F :px 0.1809 -0.2456 0.5995 0.2952 1.3783 1.6446 -1.4929
20 F :px 0.1156 -0.9162 2.6759 -0.3243 7.1851 -0.0844 6.3848
22 F :dxz 0.0189 -0.0001 -0.0035 -0.0004 -0.0025 0.0158 0.0079
23 F :dxz 0.0181 0.0227 -0.0623 -0.0249 -0.1576 0.0346 -0.0237
27 F :fxxx -0.0159 0.0200 -0.0473 -0.0242 -0.1083 -0.1517 0.1465
28 F :fxyy -0.0159 0.0200 -0.0473 -0.0242 -0.1083 -0.1517 0.1465
29 F :fxzz -0.0250 0.0202 -0.0453 -0.0246 -0.1078 -0.1575 0.1543
Orbital 8 9 10 11
1 Li :px 0.0000 0.2894 0.2570 -0.3290
2 Li :px -0.0000 28.9210 -31.2423 -6.9422
3 Li :px -0.0000 2.9439 -1.5278 0.7439
4 Li :px 0.0000 -0.6573 0.2890 -0.2094
5 Li :dxz -0.0000 3.0526 -6.5695 0.6008
6 Li :dxz -0.0000 3.7130 9.0828 -4.4749
7 Li :dxz -0.0000 -0.6253 -1.1309 0.5379
8 Li :fxxx 0.0830 -0.9640 1.0334 0.1103
9 Li :fxyy -0.2490 -0.9640 1.0334 0.1103
10 Li :fxzz 0.0000 0.5753 -0.6875 0.5599
11 Li :fxxx -0.2636 -2.7936 2.6554 0.4164
12 Li :fxyy 0.7909 -2.7936 2.6554 0.4164
13 Li :fxzz 0.0000 -2.1590 1.9255 -0.3427
14 Li :g500 -0.0044 0.1689 -1.4429 0.0694
15 Li :g500 0.0133 0.1689 -1.4429 0.0694
16 Li :g500 -0.0000 0.4743 -1.7134 0.3479
17 F :px 0.0000 -0.4375 0.0602 -0.3231
18 F :px -0.0000 0.5348 -0.2368 0.9051
19 F :px 0.0000 -2.4032 1.1343 -4.0109
20 F :px 0.0000 -15.6318 18.3863 6.1768
21 F :dxz 0.0000 -0.0069 -0.0023 0.0178
22 F :dxz 0.0000 0.0061 -0.0256 0.0049
23 F :dxz -0.0000 0.3443 -0.3915 -0.2272
24 F :fxxx 0.0005 -0.0006 0.0018 0.0132
25 F :fxyy -0.0015 -0.0006 0.0018 0.0132
27 F :fxxx -0.0032 0.1696 -0.0656 0.3826
28 F :fxyy 0.0095 0.1696 -0.0656 0.3826
29 F :fxzz -0.0000 0.1605 -0.0451 0.3986
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :py -0.2173 0.0064 -0.0127 -0.0532 0.0083 -0.1201 -0.1130
2 Li :py 0.4482 1.5858 -4.6440 0.1164 -11.7394 -1.1142 -8.9610
3 Li :py 0.0124 0.7796 -2.8298 -0.2157 -3.5674 -0.7522 -0.6114
4 Li :py -0.0024 -1.3777 1.4098 0.0991 1.0253 0.2108 0.1130
5 Li :dyz -0.0452 0.2228 -0.8387 0.8392 -1.8742 -1.7003 -2.3291
6 Li :dyz 0.0312 0.1580 0.6142 -3.8240 -0.0991 6.2709 6.0513
7 Li :dyz -0.0042 -0.0870 -0.2982 1.8124 0.1459 -1.3566 -1.1426
8 Li :fxxy -0.0337 -0.0645 0.1785 0.0245 0.4393 0.1474 0.1035
9 Li :fyyy -0.0337 -0.0645 0.1785 0.0245 0.4393 0.1474 0.1035
10 Li :fyzz -0.0468 0.0440 -0.1201 0.0118 -0.3403 -0.2175 -0.0332
11 Li :fxxy -0.0345 -0.1822 0.5328 -0.0279 1.4323 0.0695 0.9961
12 Li :fyyy -0.0345 -0.1822 0.5328 -0.0279 1.4323 0.0695 0.9961
13 Li :fyzz -0.0296 -0.1498 0.4274 0.0669 1.0636 0.8105 -0.1289
14 Li :g500 -0.0016 0.0126 -0.1210 0.3076 -0.1974 -0.4530 -0.6783
15 Li :g500 -0.0016 0.0126 -0.1210 0.3076 -0.1974 -0.4530 -0.6783
16 Li :g500 -0.0034 0.0354 -0.1869 0.3140 -0.3716 -0.4723 -0.7916
17 F :py -1.0161 0.0439 0.1607 0.0073 -0.1986 -0.0826 -0.0123
18 F :py -0.0513 0.0591 -0.1310 -0.0780 -0.3282 -0.3742 0.3698
19 F :py 0.1809 -0.2456 0.5995 0.2952 1.3783 1.6446 -1.4929
20 F :py 0.1156 -0.9162 2.6759 -0.3243 7.1851 -0.0844 6.3848
22 F :dyz 0.0189 -0.0001 -0.0035 -0.0004 -0.0025 0.0158 0.0079
23 F :dyz 0.0181 0.0227 -0.0623 -0.0249 -0.1576 0.0346 -0.0237
27 F :fxxy -0.0159 0.0200 -0.0473 -0.0242 -0.1083 -0.1517 0.1465
28 F :fyyy -0.0159 0.0200 -0.0473 -0.0242 -0.1083 -0.1517 0.1465
29 F :fyzz -0.0250 0.0202 -0.0453 -0.0246 -0.1078 -0.1575 0.1543
Orbital 8 9 10 11
1 Li :py -0.0000 0.2894 0.2570 -0.3290
2 Li :py 0.0000 28.9210 -31.2423 -6.9422
3 Li :py 0.0000 2.9439 -1.5278 0.7439
4 Li :py -0.0000 -0.6573 0.2890 -0.2094
5 Li :dyz 0.0000 3.0526 -6.5695 0.6008
6 Li :dyz -0.0000 3.7130 9.0828 -4.4749
7 Li :dyz -0.0000 -0.6253 -1.1309 0.5379
8 Li :fxxy -0.2490 -0.9640 1.0334 0.1103
9 Li :fyyy 0.0830 -0.9640 1.0334 0.1103
10 Li :fyzz 0.0000 0.5753 -0.6875 0.5599
11 Li :fxxy 0.7909 -2.7936 2.6554 0.4164
12 Li :fyyy -0.2636 -2.7936 2.6554 0.4164
13 Li :fyzz -0.0000 -2.1590 1.9255 -0.3427
14 Li :g500 0.0133 0.1689 -1.4429 0.0694
15 Li :g500 -0.0044 0.1689 -1.4429 0.0694
16 Li :g500 0.0000 0.4743 -1.7134 0.3479
17 F :py 0.0000 -0.4375 0.0602 -0.3231
18 F :py 0.0000 0.5348 -0.2368 0.9051
19 F :py -0.0000 -2.4032 1.1343 -4.0109
20 F :py -0.0000 -15.6318 18.3863 6.1768
21 F :dyz 0.0000 -0.0069 -0.0023 0.0178
22 F :dyz 0.0000 0.0061 -0.0256 0.0049
23 F :dyz 0.0000 0.3443 -0.3915 -0.2272
24 F :fxxy -0.0015 -0.0006 0.0018 0.0132
25 F :fyyy 0.0005 -0.0006 0.0018 0.0132
27 F :fxxy 0.0095 0.1696 -0.0656 0.3826
28 F :fyyy -0.0032 0.1696 -0.0656 0.3826
29 F :fyzz 0.0000 0.1605 -0.0451 0.3986
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :dxy 0.8087 -1.5897 0.7889 -2.9927 -0.3038 -0.0000 0.3597
2 Li :dxy -3.6705 7.2671 -4.3199 10.9777 2.7009 0.0000 -1.9951
3 Li :dxy 1.8118 -1.5817 0.8312 -1.4158 -0.2911 -0.0000 0.2111
4 Li :fxyz -0.0281 -0.1964 -0.5118 -0.2954 1.1514 -0.0000 -1.3389
5 Li :fxyz 0.0676 0.6180 1.2043 0.2183 -0.6855 0.0000 0.8288
6 Li :g500 0.2815 -0.5396 0.3377 -1.0012 -0.3766 -0.2887 0.1446
7 Li :g500 0.2815 -0.5396 0.3377 -1.0012 -0.3766 0.2887 0.1446
8 Li :g500 0.2789 -0.5386 0.3202 -1.0570 0.3207 -0.0000 0.5655
9 F :dxy 0.0001 0.0027 -0.0045 -0.0094 0.0178 0.0000 -0.0087
10 F :dxy 0.0043 0.0105 0.0149 -0.0190 -0.0300 0.0000 0.0020
11 F :dxy 0.0242 0.0880 0.1605 -0.0502 -0.4497 -0.0000 0.0875
13 F :fxyz -0.0027 -0.0064 -0.0081 0.0182 0.0116 0.0000 -0.0260
14 F :g500 -0.0005 -0.0009 -0.0046 -0.0022 0.0143 0.0002 -0.0045
15 F :g500 -0.0005 -0.0009 -0.0046 -0.0022 0.0143 -0.0002 -0.0045
16 F :g500 -0.0004 0.0003 -0.0053 -0.0043 0.0147 0.0000 -0.0048
Orbital 8 9 10
1 Li :dxy 1.1707 1.3482 0.0383
2 Li :dxy -9.9850 3.1704 3.3425
3 Li :dxy 0.9801 -0.2631 -0.3107
4 Li :fxyz 0.3622 1.4813 0.0011
5 Li :fxyz -0.1825 -0.6028 -0.0312
6 Li :g500 1.0820 -0.4409 -0.3692
7 Li :g500 1.0820 -0.4409 -0.3692
8 Li :g500 1.1339 -0.1073 -0.4827
9 F :dxy -0.0152 0.0048 -0.0597
10 F :dxy -0.0434 -0.2029 0.0163
11 F :dxy -0.2946 -2.2061 -0.0440
12 F :fxyz 0.0070 -0.0013 -0.0771
13 F :fxyz 0.0078 0.0025 1.1110
14 F :g500 0.0014 0.0349 -0.0354
15 F :g500 0.0014 0.0349 -0.0354
16 F :g500 -0.0042 0.0315 -0.0543
Total CPU time used in SIRIUS : 3.23 seconds
Total wall time used in SIRIUS : 1.11 seconds
Date and time (Linux) : Thu Jan 23 07:31:28 2020
Host name : nazare065.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 : -105.4424152719184917
Iter. 1: Coupled cluster CC2 energy : -105.4421779548131042
Iter. 2: Coupled cluster CC2 energy : -105.4479145290827375
Iter. 3: Coupled cluster CC2 energy : -105.4502018819927969
Iter. 4: Coupled cluster CC2 energy : -105.4500121581435366
Iter. 5: Coupled cluster CC2 energy : -105.4499012820728012
Iter. 6: Coupled cluster CC2 energy : -105.4499981379615718
Iter. 7: Coupled cluster CC2 energy : -105.4499960293633620
Iter. 8: Coupled cluster CC2 energy : -105.4499883882971147
Iter. 9: Coupled cluster CC2 energy : -105.4499890342247710
Iter. 10: Coupled cluster CC2 energy : -105.4499895241990828
Iter. 11: Coupled cluster CC2 energy : -105.4499897847930185
Iter. 12: Coupled cluster CC2 energy : -105.4499898815851395
Iter. 13: Coupled cluster CC2 energy : -105.4499899087372086
Iter. 14: Coupled cluster CC2 energy : -105.4499899011887152
CC2 energy converged to within 0.10D-07 is -105.449989901189
Final 2-norm of the CC vector function: 1.70252568D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -105.0533742769
Total MP2 energy: -105.4424152719
Total CC2 energy: -105.4499899012
+--------------------------------------------+
! 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 0.1535594169 4.1785642915
2 0.1718645331 4.6766718414
3 0.1992067395 5.4206911262
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -105.296430484319274
@@ 1 2 -105.278125368119333
@@ 1 3 -105.250783161673638
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1786 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0070 %
Double Excitation Contribution : 6.9930 %
||T1||/||T2|| : 3.6469
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 | | 0.828972 |
| 1 1 | 2 4 | 170 | | -0.233993 |
| 1 1 | 3 4 | 171 | | -0.404788 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 169 169 | 14365 | -0.095049 |
| 1 1 1 1 | 3 1 4 4 | 171 169 | 14704 | 0.134576 |
| 1 1 1 1 | 4 1 4 4 | 172 169 | 14875 | 0.081320 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | 15394 | 0.091304 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.192880
Printed all double excitations greater than 0.052889
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.6767 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8466 %
Double Excitation Contribution : 5.1534 %
||T1||/||T2|| : 4.2901
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 | | 0.202453 |
| 1 1 | 2 4 | 170 | | 0.668373 |
| 1 1 | 4 4 | 172 | | -0.593161 |
| 1 1 | 7 4 | 175 | | -0.207719 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 170 169 | 14534 | -0.072701 |
| 1 1 1 1 | 4 1 4 4 | 172 169 | 14875 | 0.051477 |
| 1 1 1 1 | 2 2 4 4 | 170 170 | 14535 | -0.049104 |
| 1 1 1 1 | 3 2 4 4 | 171 170 | 14705 | 0.064281 |
| 1 1 1 1 | 4 2 4 4 | 172 170 | 14876 | 0.095194 |
| 1 1 1 1 | 7 2 4 4 | 175 170 | 15395 | 0.055319 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9536
Printed all single excitations greater than 0.194778
Printed all double excitations greater than 0.045402
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.4207 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7815 %
Double Excitation Contribution : 6.2185 %
||T1||/||T2|| : 3.8834
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 | | 0.286611 |
| 1 1 | 2 4 | 170 | | 0.562795 |
| 1 1 | 3 4 | 171 | | 0.198268 |
| 1 1 | 4 4 | 172 | | 0.457048 |
| 1 1 | 6 4 | 174 | | -0.386221 |
| 1 1 | 7 4 | 175 | | 0.331108 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 170 169 | 14534 | -0.091460 |
| 1 1 1 1 | 2 2 4 4 | 170 170 | 14535 | -0.062939 |
| 1 1 1 1 | 3 2 4 4 | 171 170 | 14705 | 0.053074 |
| 1 1 1 1 | 4 2 4 4 | 172 170 | 14876 | 0.085015 |
| 1 1 1 1 | 6 2 4 4 | 174 170 | 15221 | 0.053575 |
| 1 1 1 1 | 7 2 4 4 | 175 170 | 15395 | 0.080560 |
| 1 1 1 1 | 4 3 4 4 | 172 171 | 14877 | 0.050356 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.193682
Printed all double excitations greater than 0.049874
--------------------------
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 0.0689382100 1.8759041194
2 0.1406909501 3.8283954988
3 0.1963999396 5.3443142153
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -105.381051691174633
@@ 1 2 -105.309298951058878
@@ 1 3 -105.253589961589171
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.8759 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5972 %
Double Excitation Contribution (+/-): 0.0871 % / 0.3157 %
||T1||/||T2|| : 15.7247
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 | | -0.227095 |
| 1 1 | 2 4 | 170 | | -0.351427 |
| 1 1 | 3 4 | 171 | | 0.214519 |
| 1 1 | 4 4 | 172 | | 0.675781 |
| 1 1 | 7 4 | 175 | | 0.511474 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 7 4 4 4 | 175 172 | (-) 15397 | 0.015283 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.199597
Printed all double excitations greater than 0.012693
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.8284 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7705 %
Double Excitation Contribution (+/-): 0.1219 % / 1.1076 %
||T1||/||T2|| : 8.9629
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 | | 0.775065 |
| 1 1 | 2 4 | 170 | | -0.261370 |
| 1 1 | 3 4 | 171 | | -0.490742 |
| 1 1 | 4 4 | 172 | | 0.203597 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 170 169 | (-) 14534 | -0.036544 |
| 1 1 1 1 | 3 1 4 4 | 171 169 | (-) 14704 | 0.025543 |
| 1 1 1 1 | 4 1 4 4 | 172 169 | (-) 14875 | 0.049301 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | 0.039047 |
| 1 1 1 1 | 3 2 4 4 | 171 170 | (-) 14705 | -0.022791 |
| 1 1 1 1 | 4 3 4 4 | 172 171 | (-) 14877 | -0.025848 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.198767
Printed all double excitations greater than 0.022177
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.3443 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1221 %
Double Excitation Contribution (+/-): 0.1196 % / 1.7583 %
||T1||/||T2|| : 7.2284
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 | | 0.279712 |
| 1 1 | 2 4 | 170 | | 0.818466 |
| 1 1 | 4 4 | 172 | | 0.239830 |
| 1 1 | 6 4 | 174 | | -0.270018 |
| 1 1 | 7 4 | 175 | | 0.265175 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 170 169 | (-) 14534 | 0.031847 |
| 1 1 1 1 | 4 1 4 4 | 172 169 | (-) 14875 | 0.030240 |
| 1 1 1 1 | 3 2 4 4 | 171 170 | (-) 14705 | 0.046269 |
| 1 1 1 1 | 4 2 4 4 | 172 170 | (-) 14876 | 0.070735 |
| 1 1 1 1 | 7 2 4 4 | 175 170 | (-) 15395 | 0.056183 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.198113
Printed all double excitations greater than 0.027407
*******************************************************************************
--------------------------
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 0.1565898506 4.2610265873
2 0.2330326604 6.3411412564
3 0.2568932913 6.9904220517
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -105.293400050617905
@@ 2 2 -105.216957240759839
@@ 2 3 -105.193096609844929
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2610 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4667 %
Double Excitation Contribution : 7.5333 %
||T1||/||T2|| : 3.5035
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 | | 0.826597 |
| 2 1 | 2 4 | 95 | | 0.477599 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 25 4 3 | 111 137 | 26767 | -0.094474 |
| 2 1 1 1 | 19 25 4 3 | 112 137 | 26768 | -0.068656 |
| 2 1 1 1 | 20 25 4 3 | 113 137 | 26769 | 0.096332 |
| 2 1 1 1 | 21 25 4 3 | 114 137 | 26770 | 0.118071 |
| 2 1 1 1 | 24 25 4 3 | 117 137 | 26773 | 0.095547 |
| 2 1 1 1 | 8 27 1 3 | 8 139 | 27056 | 0.062810 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.192319
Printed all double excitations greater than 0.054894
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3411 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3880 %
Double Excitation Contribution : 7.6120 %
||T1||/||T2|| : 3.4838
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 | | -0.484358 |
| 2 1 | 2 4 | 95 | | 0.796422 |
| 2 1 | 4 4 | 97 | | -0.208962 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 25 4 3 | 111 137 | 26767 | 0.073659 |
| 2 1 1 1 | 20 25 4 3 | 113 137 | 26769 | -0.061350 |
| 2 1 1 1 | 21 25 4 3 | 114 137 | 26770 | -0.072061 |
| 2 1 1 1 | 24 25 4 3 | 117 137 | 26773 | -0.059092 |
| 2 1 1 1 | 5 27 1 3 | 5 139 | 27053 | -0.072108 |
| 2 1 1 1 | 7 27 1 3 | 7 139 | 27055 | 0.087537 |
| 2 1 1 1 | 8 27 1 3 | 8 139 | 27056 | 0.111537 |
| 2 1 1 1 | 11 27 1 3 | 11 139 | 27059 | 0.097243 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.192237
Printed all double excitations greater than 0.055180
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.9904 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8369 %
Double Excitation Contribution : 7.1631 %
||T1||/||T2|| : 3.6001
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 | | 0.942807 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 28 4 3 | 95 140 | 27339 | -0.086210 |
| 2 1 1 1 | 3 28 4 3 | 96 140 | 27340 | -0.068765 |
| 2 1 1 1 | 4 28 4 3 | 97 140 | 27341 | 0.093098 |
| 2 1 1 1 | 5 28 4 3 | 98 140 | 27342 | 0.118990 |
| 2 1 1 1 | 8 28 4 3 | 101 140 | 27345 | 0.107074 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.192704
Printed all double excitations greater than 0.053528
*******************************************************************************
--------------------------
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 0.1481725730 4.0319808145
2 0.2240874599 6.0977299690
3 0.2546462299 6.9292763998
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -105.301817328143045
@@ 2 2 -105.225902441249417
@@ 2 3 -105.195343671273406
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0320 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6518 %
Double Excitation Contribution (+/-): 0.1118 % / 1.2363 %
||T1||/||T2|| : 8.5543
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 | | 0.783787 |
| 2 1 | 2 4 | 95 | | 0.564013 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.035429 |
| 2 1 1 1 | 19 25 4 3 | 112 137 | (-) 26768 | 0.025739 |
| 2 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.038155 |
| 2 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | -0.045498 |
| 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.042354 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.198647
Printed all double excitations greater than 0.023222
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0977 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1270 %
Double Excitation Contribution (+/-): 0.1161 % / 1.7569 %
||T1||/||T2|| : 7.2382
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 | | -0.587437 |
| 2 1 | 2 4 | 95 | | 0.697356 |
| 2 1 | 3 4 | 96 | | 0.247159 |
| 2 1 | 4 4 | 97 | | -0.281903 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | -0.038143 |
| 2 1 1 1 | 19 25 4 3 | 112 137 | (-) 26768 | -0.027712 |
| 2 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | 0.041654 |
| 2 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | 0.050053 |
| 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.041408 |
| 2 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | 0.034425 |
| 2 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | -0.030745 |
| 2 1 1 1 | 8 27 1 3 | 8 139 | (-) 27056 | -0.037459 |
| 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | -0.032270 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.198118
Printed all double excitations greater than 0.027371
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.9293 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4807 %
Double Excitation Contribution (+/-): 0.1206 % / 1.3987 %
||T1||/||T2|| : 8.0511
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 4 | 95 | | -0.301640 |
| 2 1 | 3 4 | 96 | | 0.924225 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 28 4 3 | 95 140 | (-) 27339 | 0.039792 |
| 2 1 1 1 | 3 28 4 3 | 96 140 | (-) 27340 | 0.027113 |
| 2 1 1 1 | 4 28 4 3 | 97 140 | (-) 27341 | -0.043297 |
| 2 1 1 1 | 5 28 4 3 | 98 140 | (-) 27342 | -0.050316 |
| 2 1 1 1 | 8 28 4 3 | 101 140 | (-) 27345 | -0.047556 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.198475
Printed all double excitations greater than 0.024652
*******************************************************************************
--------------------------
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 0.1565898506 4.2610265873
2 0.2330326604 6.3411412564
3 0.2568932913 6.9904220517
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -105.293400050617919
@@ 3 2 -105.216957240759768
@@ 3 3 -105.193096609844872
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2610 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4667 %
Double Excitation Contribution : 7.5333 %
||T1||/||T2|| : 3.5035
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 | | 0.826597 |
| 3 1 | 2 4 | 95 | | 0.477599 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 25 4 3 | 111 137 | 26767 | -0.094474 |
| 3 1 1 1 | 19 25 4 3 | 112 137 | 26768 | -0.068656 |
| 3 1 1 1 | 20 25 4 3 | 113 137 | 26769 | 0.096332 |
| 3 1 1 1 | 21 25 4 3 | 114 137 | 26770 | 0.118071 |
| 3 1 1 1 | 24 25 4 3 | 117 137 | 26773 | 0.095547 |
| 3 1 1 1 | 8 27 1 3 | 8 139 | 27056 | 0.062810 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.192319
Printed all double excitations greater than 0.054894
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3411 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3880 %
Double Excitation Contribution : 7.6120 %
||T1||/||T2|| : 3.4838
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 | | -0.484358 |
| 3 1 | 2 4 | 95 | | 0.796422 |
| 3 1 | 4 4 | 97 | | -0.208962 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 25 4 3 | 111 137 | 26767 | 0.073659 |
| 3 1 1 1 | 20 25 4 3 | 113 137 | 26769 | -0.061350 |
| 3 1 1 1 | 21 25 4 3 | 114 137 | 26770 | -0.072061 |
| 3 1 1 1 | 24 25 4 3 | 117 137 | 26773 | -0.059092 |
| 3 1 1 1 | 5 27 1 3 | 5 139 | 27053 | -0.072108 |
| 3 1 1 1 | 7 27 1 3 | 7 139 | 27055 | 0.087537 |
| 3 1 1 1 | 8 27 1 3 | 8 139 | 27056 | 0.111537 |
| 3 1 1 1 | 11 27 1 3 | 11 139 | 27059 | 0.097243 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.192237
Printed all double excitations greater than 0.055180
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.9904 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8369 %
Double Excitation Contribution : 7.1631 %
||T1||/||T2|| : 3.6001
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 | | 0.942807 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 28 4 3 | 95 140 | 27339 | -0.086210 |
| 3 1 1 1 | 3 28 4 3 | 96 140 | 27340 | -0.068765 |
| 3 1 1 1 | 4 28 4 3 | 97 140 | 27341 | 0.093098 |
| 3 1 1 1 | 5 28 4 3 | 98 140 | 27342 | 0.118990 |
| 3 1 1 1 | 8 28 4 3 | 101 140 | 27345 | 0.107074 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.192704
Printed all double excitations greater than 0.053528
*******************************************************************************
--------------------------
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 0.1481725730 4.0319808145
2 0.2240874599 6.0977299690
3 0.2546462299 6.9292763998
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -105.301817328143045
@@ 3 2 -105.225902441249360
@@ 3 3 -105.195343671273363
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0320 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6518 %
Double Excitation Contribution (+/-): 0.1118 % / 1.2363 %
||T1||/||T2|| : 8.5543
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 | | 0.783787 |
| 3 1 | 2 4 | 95 | | 0.564013 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.035429 |
| 3 1 1 1 | 19 25 4 3 | 112 137 | (-) 26768 | 0.025739 |
| 3 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.038155 |
| 3 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | -0.045498 |
| 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.042354 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.198647
Printed all double excitations greater than 0.023222
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0977 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1270 %
Double Excitation Contribution (+/-): 0.1161 % / 1.7569 %
||T1||/||T2|| : 7.2382
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 | | -0.587437 |
| 3 1 | 2 4 | 95 | | 0.697356 |
| 3 1 | 3 4 | 96 | | 0.247159 |
| 3 1 | 4 4 | 97 | | -0.281903 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | -0.038143 |
| 3 1 1 1 | 19 25 4 3 | 112 137 | (-) 26768 | -0.027712 |
| 3 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | 0.041654 |
| 3 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | 0.050053 |
| 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.041408 |
| 3 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | 0.034425 |
| 3 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | -0.030745 |
| 3 1 1 1 | 8 27 1 3 | 8 139 | (-) 27056 | -0.037459 |
| 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | -0.032270 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.198118
Printed all double excitations greater than 0.027371
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.9293 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4807 %
Double Excitation Contribution (+/-): 0.1206 % / 1.3987 %
||T1||/||T2|| : 8.0511
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 4 | 95 | | -0.301640 |
| 3 1 | 3 4 | 96 | | 0.924225 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 28 4 3 | 95 140 | (-) 27339 | 0.039792 |
| 3 1 1 1 | 3 28 4 3 | 96 140 | (-) 27340 | 0.027113 |
| 3 1 1 1 | 4 28 4 3 | 97 140 | (-) 27341 | -0.043297 |
| 3 1 1 1 | 5 28 4 3 | 98 140 | (-) 27342 | -0.050316 |
| 3 1 1 1 | 8 28 4 3 | 101 140 | (-) 27345 | -0.047556 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.198475
Printed all double excitations greater than 0.024652
*******************************************************************************
--------------------------
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.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2559650276 6.9651627091
2 0.4920112997 13.3883085123
3 0.5367362030 14.6053350395
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -105.194024873632372
@@ 4 2 -104.957978601468156
@@ 4 3 -104.913253698178480
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9652 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9898 %
Double Excitation Contribution : 7.0102 %
||T1||/||T2|| : 3.6421
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 | | 0.951846 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 55 3 2 | 37 111 | 52313 | -0.091837 |
| 4 1 1 1 | 6 55 3 2 | 38 111 | 52314 | -0.068838 |
| 4 1 1 1 | 7 55 3 2 | 39 111 | 52315 | 0.100281 |
| 4 1 1 1 | 8 55 3 2 | 40 111 | 52316 | 0.128013 |
| 4 1 1 1 | 11 55 3 2 | 43 111 | 52319 | 0.104208 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.192862
Printed all double excitations greater than 0.052953
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.3883 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9086 %
Double Excitation Contribution : 6.0914 %
||T1||/||T2|| : 3.9264
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 4 | 50 | | -0.949574 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 7 1 1 3 | 71 113 | 52599 | 0.072026 |
| 3 1 2 1 | 9 1 1 3 | 73 113 | 52601 | -0.086784 |
| 3 1 2 1 | 10 1 1 3 | 74 113 | 52602 | -0.093941 |
| 3 1 2 1 | 13 1 1 3 | 77 113 | 52605 | -0.093801 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.193813
Printed all double excitations greater than 0.049362
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6053 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3182 %
Double Excitation Contribution : 7.6818 %
||T1||/||T2|| : 3.4667
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 3 4 | 51 | | 0.953057 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 10 3 1 3 | 105 115 | 52885 | -0.063914 |
| 2 1 3 1 | 11 3 1 3 | 106 115 | 52886 | -0.063251 |
| 2 1 3 1 | 12 3 1 3 | 107 115 | 52887 | 0.069628 |
| 2 1 3 1 | 13 3 1 3 | 108 115 | 52888 | 0.122637 |
| 2 1 3 1 | 16 3 1 3 | 111 115 | 52891 | 0.108010 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.192165
Printed all double excitations greater than 0.055432
*******************************************************************************
--------------------------
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.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2575716499 7.0088811276
2 0.4920516420 13.3894062806
3 0.5397377838 14.6870122077
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -105.192418251266460
@@ 4 2 -104.957938259225784
@@ 4 3 -104.910252117386833
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0089 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4482 %
Double Excitation Contribution (+/-): 0.1187 % / 1.4330 %
||T1||/||T2|| : 7.9650
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 | | 0.978187 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 55 3 2 | 37 111 | (-) 52313 | 0.042242 |
| 4 1 1 1 | 6 55 3 2 | 38 111 | (-) 52314 | 0.031269 |
| 4 1 1 1 | 7 55 3 2 | 39 111 | (-) 52315 | -0.045632 |
| 4 1 1 1 | 8 55 3 2 | 40 111 | (-) 52316 | -0.056519 |
| 4 1 1 1 | 11 55 3 2 | 43 111 | (-) 52319 | -0.052381 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.198442
Printed all double excitations greater than 0.024914
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.3894 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6376 %
Double Excitation Contribution (+/-): 0.1130 % / 1.2493 %
||T1||/||T2|| : 8.5090
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 4 | 50 | | -0.969650 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 8 55 3 2 | 40 111 | (-) 52316 | -0.026033 |
| 3 1 2 1 | 7 1 1 3 | 71 113 | (-) 52599 | -0.035317 |
| 3 1 2 1 | 8 1 1 3 | 72 113 | (-) 52600 | -0.023458 |
| 3 1 2 1 | 9 1 1 3 | 73 113 | (-) 52601 | 0.039739 |
| 3 1 2 1 | 10 1 1 3 | 74 113 | (-) 52602 | 0.043478 |
| 3 1 2 1 | 13 1 1 3 | 77 113 | (-) 52605 | 0.040132 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.198633
Printed all double excitations greater than 0.023344
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6870 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5636 %
Double Excitation Contribution (+/-): 0.1141 % / 1.3223 %
||T1||/||T2|| : 8.2835
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 3 4 | 51 | | 0.982094 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 10 3 1 3 | 105 115 | (-) 52885 | 0.033433 |
| 2 1 3 1 | 11 3 1 3 | 106 115 | (-) 52886 | 0.029147 |
| 2 1 3 1 | 12 3 1 3 | 107 115 | (-) 52887 | -0.036227 |
| 2 1 3 1 | 13 3 1 3 | 108 115 | (-) 52888 | -0.054496 |
| 2 1 3 1 | 16 3 1 3 | 111 115 | (-) 52891 | -0.049675 |
| 2 1 3 1 | 22 3 1 3 | 117 115 | (-) 52897 | -0.024051 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.198558
Printed all double excitations greater than 0.023970
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 : -105.4499899011887152
Iter. 1: Coupled cluster CCSD energy : -105.4458508031151354
Iter. 2: Coupled cluster CCSD energy : -105.4511277256727624
Iter. 3: Coupled cluster CCSD energy : -105.4530039903150396
Iter. 4: Coupled cluster CCSD energy : -105.4526716837755345
Iter. 5: Coupled cluster CCSD energy : -105.4527285544582327
Iter. 6: Coupled cluster CCSD energy : -105.4527434842381979
Iter. 7: Coupled cluster CCSD energy : -105.4527439404597686
Iter. 8: Coupled cluster CCSD energy : -105.4527395439374544
Iter. 9: Coupled cluster CCSD energy : -105.4527403521035041
Iter. 10: Coupled cluster CCSD energy : -105.4527389826575785
Iter. 11: Coupled cluster CCSD energy : -105.4527383015925750
Iter. 12: Coupled cluster CCSD energy : -105.4527383109880532
CCSD energy converged to within 0.10D-07 is -105.452738310988
Final 2-norm of the CC vector function: 3.52499247D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -105.0533742769
Total RSTAR energy: -105.4499899012
Total CCSD energy: -105.4527383110
+--------------------------------------------+
! 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 0.1535996166 4.1796581824
2 0.1711965091 4.6584939844
3 0.1988740488 5.4116381525
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -105.299138694367684
@@ 1 2 -105.281541801894107
@@ 1 3 -105.253864262144518
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1797 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7938 %
Double Excitation Contribution : 10.2062 %
||T1||/||T2|| : 2.9661
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 | | 0.805860 |
| 1 1 | 2 4 | 170 | | -0.200356 |
| 1 1 | 3 4 | 171 | | -0.416651 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 169 169 | 14365 | -0.079359 |
| 1 1 1 1 | 3 1 4 4 | 171 169 | 14704 | 0.135383 |
| 1 1 1 1 | 4 1 4 4 | 172 169 | 14875 | 0.127862 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | 15394 | 0.136546 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.189519
Printed all double excitations greater than 0.063894
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.6585 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2850 %
Double Excitation Contribution : 8.7150 %
||T1||/||T2|| : 3.2364
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 | | 0.710869 |
| 1 1 | 4 4 | 172 | | -0.565228 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 170 169 | 14534 | -0.072372 |
| 1 1 1 1 | 2 2 4 4 | 170 170 | 14535 | -0.061168 |
| 1 1 1 1 | 3 2 4 4 | 171 170 | 14705 | 0.076954 |
| 1 1 1 1 | 4 2 4 4 | 172 170 | 14876 | 0.152106 |
| 1 1 1 1 | 7 2 4 4 | 175 170 | 15395 | 0.110967 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9355
Printed all single excitations greater than 0.191086
Printed all double excitations greater than 0.059042
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.4116 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9271 %
Double Excitation Contribution : 9.0729 %
||T1||/||T2|| : 3.1657
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 | | 0.322940 |
| 1 1 | 2 4 | 170 | | 0.491538 |
| 1 1 | 4 4 | 172 | | 0.474217 |
| 1 1 | 6 4 | 174 | | -0.401072 |
| 1 1 | 7 4 | 175 | | 0.334209 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 170 169 | 14534 | -0.083954 |
| 1 1 1 1 | 4 2 4 4 | 172 170 | 14876 | 0.113078 |
| 1 1 1 1 | 7 2 4 4 | 175 170 | 15395 | 0.123426 |
| 1 1 1 1 | 13 2 4 4 | 181 170 | 16460 | 0.064172 |
| 1 1 1 1 | 7 6 4 4 | 175 174 | 15399 | -0.063655 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9416
Printed all single excitations greater than 0.190711
Printed all double excitations greater than 0.060243
--------------------------
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 0.0674218038 1.8346406069
2 0.1390403753 3.7834810737
3 0.1935055193 5.2655530313
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -105.385316507202717
@@ 1 2 -105.313697935660755
@@ 1 3 -105.259232791727882
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.8346 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5379 %
Double Excitation Contribution (+/-): 0.0783 % / 0.3839 %
||T1||/||T2|| : 14.6760
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 | | -0.214737 |
| 1 1 | 2 4 | 170 | | -0.353690 |
| 1 1 | 3 4 | 171 | | 0.206331 |
| 1 1 | 4 4 | 172 | | 0.678532 |
| 1 1 | 7 4 | 175 | | 0.513583 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 7 2 4 4 | 175 170 | (-) 15395 | -0.015518 |
| 1 1 1 1 | 4 3 4 4 | 172 171 | (-) 14877 | -0.016000 |
| 1 1 1 1 | 7 4 4 4 | 175 172 | (-) 15397 | 0.018072 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.199537
Printed all double excitations greater than 0.013596
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.7835 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0868 %
Double Excitation Contribution (+/-): 0.0748 % / 1.8384 %
||T1||/||T2|| : 7.1601
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 | | 0.766223 |
| 1 1 | 2 4 | 170 | | -0.255806 |
| 1 1 | 3 4 | 171 | | -0.503269 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 170 169 | (-) 14534 | -0.041253 |
| 1 1 1 1 | 4 1 4 4 | 172 169 | (-) 14875 | 0.067790 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | 0.058875 |
| 1 1 1 1 | 3 2 4 4 | 171 170 | (-) 14705 | -0.029840 |
| 1 1 1 1 | 4 3 4 4 | 172 171 | (-) 14877 | -0.040222 |
| 1 1 1 1 | 7 3 4 4 | 175 171 | (-) 15396 | -0.028843 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9586
Printed all single excitations greater than 0.198078
Printed all double excitations greater than 0.027664
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.2656 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9742 %
Double Excitation Contribution (+/-): 0.0528 % / 2.9730 %
||T1||/||T2|| : 5.6612
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 | | 0.268825 |
| 1 1 | 2 4 | 170 | | 0.806534 |
| 1 1 | 4 4 | 172 | | 0.235182 |
| 1 1 | 6 4 | 174 | | -0.296495 |
| 1 1 | 7 4 | 175 | | 0.268634 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 4 4 | 172 169 | (-) 14875 | 0.035103 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | 0.035076 |
| 1 1 1 1 | 3 2 4 4 | 171 170 | (-) 14705 | 0.047918 |
| 1 1 1 1 | 4 2 4 4 | 172 170 | (-) 14876 | 0.094097 |
| 1 1 1 1 | 7 2 4 4 | 175 170 | (-) 15395 | 0.091745 |
| 1 1 1 1 | 13 2 4 4 | 181 170 | (-) 16460 | 0.039197 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.196951
Printed all double excitations greater than 0.034790
*******************************************************************************
--------------------------
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 0.1542286513 4.1967750860
2 0.2314711881 6.2986514339
3 0.2540352803 6.9126516139
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -105.298509659712408
@@ 2 2 -105.221267122853305
@@ 2 3 -105.198703030734819
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1968 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.3839 %
Double Excitation Contribution : 11.6161 %
||T1||/||T2|| : 2.7584
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 | | 0.793216 |
| 2 1 | 2 4 | 95 | | 0.484924 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 25 4 3 | 111 137 | 26767 | -0.078845 |
| 2 1 1 1 | 19 25 4 3 | 112 137 | 26768 | -0.075459 |
| 2 1 1 1 | 20 25 4 3 | 113 137 | 26769 | 0.093586 |
| 2 1 1 1 | 21 25 4 3 | 114 137 | 26770 | 0.158233 |
| 2 1 1 1 | 24 25 4 3 | 117 137 | 26773 | 0.151368 |
| 2 1 1 1 | 8 27 1 3 | 8 139 | 27056 | 0.098371 |
| 2 1 1 1 | 11 27 1 3 | 11 139 | 27059 | 0.090184 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.188025
Printed all double excitations greater than 0.068165
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2987 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.4505 %
Double Excitation Contribution : 11.5495 %
||T1||/||T2|| : 2.7674
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 | | -0.507081 |
| 2 1 | 2 4 | 95 | | 0.737232 |
| 2 1 | 4 4 | 97 | | -0.215908 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 25 4 3 | 114 137 | 26770 | -0.094857 |
| 2 1 1 1 | 24 25 4 3 | 117 137 | 26773 | -0.094181 |
| 2 1 1 1 | 7 27 1 3 | 7 139 | 27055 | 0.082652 |
| 2 1 1 1 | 8 27 1 3 | 8 139 | 27056 | 0.151725 |
| 2 1 1 1 | 11 27 1 3 | 11 139 | 27059 | 0.145201 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9571
Printed all single excitations greater than 0.188096
Printed all double excitations greater than 0.067969
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.9127 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.8299 %
Double Excitation Contribution : 11.1701 %
||T1||/||T2|| : 2.8200
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 4 | 95 | | -0.237710 |
| 2 1 | 3 4 | 96 | | 0.900017 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 28 4 3 | 95 140 | 27339 | -0.082743 |
| 2 1 1 1 | 3 28 4 3 | 96 140 | 27340 | -0.084629 |
| 2 1 1 1 | 4 28 4 3 | 97 140 | 27341 | 0.098693 |
| 2 1 1 1 | 5 28 4 3 | 98 140 | 27342 | 0.174763 |
| 2 1 1 1 | 8 28 4 3 | 101 140 | 27345 | 0.169935 |
| 2 1 1 1 | 14 28 4 3 | 107 140 | 27351 | 0.076906 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.188499
Printed all double excitations greater than 0.066844
*******************************************************************************
--------------------------
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 0.1448781164 3.9423340888
2 0.2235800026 6.0839213533
3 0.2506205851 6.8197330327
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -105.307860194594667
@@ 2 2 -105.229158308353846
@@ 2 3 -105.202117725864355
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9423 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7294 %
Double Excitation Contribution (+/-): 0.0600 % / 2.2107 %
||T1||/||T2|| : 6.5605
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 | | 0.767990 |
| 2 1 | 2 4 | 95 | | 0.573029 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.033804 |
| 2 1 1 1 | 19 25 4 3 | 112 137 | (-) 26768 | 0.032268 |
| 2 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.040552 |
| 2 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | -0.067110 |
| 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.066240 |
| 2 1 1 1 | 8 27 1 3 | 8 139 | (-) 27056 | -0.039884 |
| 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | -0.040156 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.197716
Printed all double excitations greater than 0.030137
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0839 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3441 %
Double Excitation Contribution (+/-): 0.0535 % / 2.6024 %
||T1||/||T2|| : 6.0541
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 | | -0.595998 |
| 2 1 | 2 4 | 95 | | 0.669458 |
| 2 1 | 3 4 | 96 | | 0.278659 |
| 2 1 | 4 4 | 97 | | -0.286154 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | 0.038613 |
| 2 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | 0.065064 |
| 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.064166 |
| 2 1 1 1 | 8 27 1 3 | 8 139 | (-) 27056 | -0.052888 |
| 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | -0.050437 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.197326
Printed all double excitations greater than 0.032594
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.8197 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3687 %
Double Excitation Contribution (+/-): 0.0635 % / 2.5678 %
||T1||/||T2|| : 6.0831
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 4 | 95 | | -0.339508 |
| 2 1 | 3 4 | 96 | | 0.906345 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 28 4 3 | 95 140 | (-) 27339 | 0.041820 |
| 2 1 1 1 | 3 28 4 3 | 96 140 | (-) 27340 | 0.038069 |
| 2 1 1 1 | 4 28 4 3 | 97 140 | (-) 27341 | -0.050303 |
| 2 1 1 1 | 5 28 4 3 | 98 140 | (-) 27342 | -0.081183 |
| 2 1 1 1 | 8 28 4 3 | 101 140 | (-) 27345 | -0.080127 |
| 2 1 1 1 | 14 28 4 3 | 107 140 | (-) 27351 | -0.035908 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.197351
Printed all double excitations greater than 0.032443
*******************************************************************************
--------------------------
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 0.1542286513 4.1967750860
2 0.2314711881 6.2986514339
3 0.2540352803 6.9126516139
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -105.298509659712408
@@ 3 2 -105.221267122853192
@@ 3 3 -105.198703030734791
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1968 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.3839 %
Double Excitation Contribution : 11.6161 %
||T1||/||T2|| : 2.7584
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 | | 0.793216 |
| 3 1 | 2 4 | 95 | | 0.484924 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 25 4 3 | 111 137 | 26767 | -0.078845 |
| 3 1 1 1 | 19 25 4 3 | 112 137 | 26768 | -0.075459 |
| 3 1 1 1 | 20 25 4 3 | 113 137 | 26769 | 0.093586 |
| 3 1 1 1 | 21 25 4 3 | 114 137 | 26770 | 0.158233 |
| 3 1 1 1 | 24 25 4 3 | 117 137 | 26773 | 0.151368 |
| 3 1 1 1 | 8 27 1 3 | 8 139 | 27056 | 0.098371 |
| 3 1 1 1 | 11 27 1 3 | 11 139 | 27059 | 0.090184 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.188025
Printed all double excitations greater than 0.068165
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2987 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.4505 %
Double Excitation Contribution : 11.5495 %
||T1||/||T2|| : 2.7674
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 | | -0.507081 |
| 3 1 | 2 4 | 95 | | 0.737232 |
| 3 1 | 4 4 | 97 | | -0.215908 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 25 4 3 | 114 137 | 26770 | -0.094857 |
| 3 1 1 1 | 24 25 4 3 | 117 137 | 26773 | -0.094181 |
| 3 1 1 1 | 7 27 1 3 | 7 139 | 27055 | 0.082652 |
| 3 1 1 1 | 8 27 1 3 | 8 139 | 27056 | 0.151725 |
| 3 1 1 1 | 11 27 1 3 | 11 139 | 27059 | 0.145201 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9571
Printed all single excitations greater than 0.188096
Printed all double excitations greater than 0.067969
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.9127 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.8299 %
Double Excitation Contribution : 11.1701 %
||T1||/||T2|| : 2.8200
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 4 | 95 | | -0.237710 |
| 3 1 | 3 4 | 96 | | 0.900017 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 28 4 3 | 95 140 | 27339 | -0.082743 |
| 3 1 1 1 | 3 28 4 3 | 96 140 | 27340 | -0.084629 |
| 3 1 1 1 | 4 28 4 3 | 97 140 | 27341 | 0.098693 |
| 3 1 1 1 | 5 28 4 3 | 98 140 | 27342 | 0.174763 |
| 3 1 1 1 | 8 28 4 3 | 101 140 | 27345 | 0.169935 |
| 3 1 1 1 | 14 28 4 3 | 107 140 | 27351 | 0.076906 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.188499
Printed all double excitations greater than 0.066844
*******************************************************************************
--------------------------
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 0.1448781164 3.9423340888
2 0.2235800026 6.0839213533
3 0.2506205851 6.8197330327
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -105.307860194594653
@@ 3 2 -105.229158308353774
@@ 3 3 -105.202117725864312
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9423 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7294 %
Double Excitation Contribution (+/-): 0.0600 % / 2.2107 %
||T1||/||T2|| : 6.5605
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 | | 0.767990 |
| 3 1 | 2 4 | 95 | | 0.573029 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.033804 |
| 3 1 1 1 | 19 25 4 3 | 112 137 | (-) 26768 | 0.032268 |
| 3 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.040552 |
| 3 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | -0.067110 |
| 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.066240 |
| 3 1 1 1 | 8 27 1 3 | 8 139 | (-) 27056 | -0.039884 |
| 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | -0.040156 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.197716
Printed all double excitations greater than 0.030137
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0839 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3441 %
Double Excitation Contribution (+/-): 0.0535 % / 2.6024 %
||T1||/||T2|| : 6.0541
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 | | -0.595998 |
| 3 1 | 2 4 | 95 | | 0.669458 |
| 3 1 | 3 4 | 96 | | 0.278659 |
| 3 1 | 4 4 | 97 | | -0.286154 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | 0.038613 |
| 3 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | 0.065064 |
| 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.064166 |
| 3 1 1 1 | 8 27 1 3 | 8 139 | (-) 27056 | -0.052888 |
| 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | -0.050437 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.197326
Printed all double excitations greater than 0.032594
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.8197 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3687 %
Double Excitation Contribution (+/-): 0.0635 % / 2.5678 %
||T1||/||T2|| : 6.0831
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 4 | 95 | | -0.339508 |
| 3 1 | 3 4 | 96 | | 0.906345 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 28 4 3 | 95 140 | (-) 27339 | 0.041820 |
| 3 1 1 1 | 3 28 4 3 | 96 140 | (-) 27340 | 0.038069 |
| 3 1 1 1 | 4 28 4 3 | 97 140 | (-) 27341 | -0.050303 |
| 3 1 1 1 | 5 28 4 3 | 98 140 | (-) 27342 | -0.081183 |
| 3 1 1 1 | 8 28 4 3 | 101 140 | (-) 27345 | -0.080127 |
| 3 1 1 1 | 14 28 4 3 | 107 140 | (-) 27351 | -0.035908 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.197351
Printed all double excitations greater than 0.032443
*******************************************************************************
--------------------------
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 0.2535900214 6.9005355045
2 0.4864355014 13.2365833233
3 0.5290782066 14.3969503561
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -105.199148289575845
@@ 4 2 -104.966302809539641
@@ 4 3 -104.923660104417337
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9005 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.1349 %
Double Excitation Contribution : 10.8651 %
||T1||/||T2|| : 2.8642
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 | | 0.931386 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 55 3 2 | 37 111 | 52313 | -0.088245 |
| 4 1 1 1 | 6 55 3 2 | 38 111 | 52314 | -0.084750 |
| 4 1 1 1 | 7 55 3 2 | 39 111 | 52315 | 0.105953 |
| 4 1 1 1 | 8 55 3 2 | 40 111 | 52316 | 0.179145 |
| 4 1 1 1 | 11 55 3 2 | 43 111 | 52319 | 0.171999 |
| 4 1 1 1 | 1 55 4 2 | 49 111 | 52325 | 0.073969 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.188823
Printed all double excitations greater than 0.065925
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2366 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.3483 %
Double Excitation Contribution : 15.6517 %
||T1||/||T2|| : 2.3214
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 4 | 50 | | -0.901157 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 4 4 | 95 95 | 18519 | -0.099731 |
| 4 1 1 1 | 8 55 3 2 | 40 111 | 52316 | 0.146017 |
| 4 1 1 1 | 11 55 3 2 | 43 111 | 52319 | 0.135390 |
| 3 1 2 1 | 9 1 1 3 | 73 113 | 52601 | -0.089400 |
| 3 1 2 1 | 10 1 1 3 | 74 113 | 52602 | -0.114795 |
| 3 1 2 1 | 13 1 1 3 | 77 113 | 52605 | -0.117081 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9469
Printed all single excitations greater than 0.183683
Printed all double excitations greater than 0.079124
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3970 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 70.9265 %
Double Excitation Contribution : 29.0735 %
||T1||/||T2|| : 1.5619
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 | | 0.183558 |
| 4 1 | 3 4 | 51 | | 0.820079 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 8 55 3 2 | 40 111 | 52316 | -0.237039 |
| 4 1 1 1 | 11 55 3 2 | 43 111 | 52319 | -0.222423 |
| 2 1 3 1 | 13 3 1 3 | 108 115 | 52888 | 0.195957 |
| 2 1 3 1 | 16 3 1 3 | 111 115 | 52891 | 0.186922 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9409
Printed all single excitations greater than 0.168436
Printed all double excitations greater than 0.107840
*******************************************************************************
--------------------------
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 0.2527395399 6.8773927243
2 0.4870742126 13.2539635378
3 0.5286756196 14.3859954083
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -105.199998771123660
@@ 4 2 -104.965664098388885
@@ 4 3 -104.924062691353157
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8774 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2476 %
Double Excitation Contribution (+/-): 0.0581 % / 2.6943 %
||T1||/||T2|| : 5.9440
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 | | 0.971551 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 55 3 2 | 37 111 | (-) 52313 | 0.044293 |
| 4 1 1 1 | 6 55 3 2 | 38 111 | (-) 52314 | 0.042629 |
| 4 1 1 1 | 7 55 3 2 | 39 111 | (-) 52315 | -0.053013 |
| 4 1 1 1 | 8 55 3 2 | 40 111 | (-) 52316 | -0.089484 |
| 4 1 1 1 | 11 55 3 2 | 43 111 | (-) 52319 | -0.087607 |
| 4 1 1 1 | 1 55 4 2 | 49 111 | (-) 52325 | -0.038351 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.197228
Printed all double excitations greater than 0.033181
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2540 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0737 %
Double Excitation Contribution (+/-): 0.0732 % / 2.8531 %
||T1||/||T2|| : 5.7596
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 4 | 50 | | -0.968421 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 8 55 3 2 | 40 111 | (-) 52316 | -0.068358 |
| 4 1 1 1 | 11 55 3 2 | 43 111 | (-) 52319 | -0.067145 |
| 3 1 2 1 | 7 1 1 3 | 71 113 | (-) 52599 | -0.039076 |
| 3 1 2 1 | 9 1 1 3 | 73 113 | (-) 52601 | 0.047139 |
| 3 1 2 1 | 10 1 1 3 | 74 113 | (-) 52602 | 0.062330 |
| 3 1 2 1 | 13 1 1 3 | 77 113 | (-) 52605 | 0.060645 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.197052
Printed all double excitations greater than 0.034213
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3860 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9714 %
Double Excitation Contribution (+/-): 0.0718 % / 5.9567 %
||T1||/||T2|| : 3.9481
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 3 4 | 51 | | 0.950379 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 8 55 3 2 | 40 111 | (-) 52316 | 0.097653 |
| 4 1 1 1 | 11 55 3 2 | 43 111 | (-) 52319 | 0.089750 |
| 2 1 3 1 | 12 3 1 3 | 107 115 | (-) 52887 | -0.049815 |
| 2 1 3 1 | 13 3 1 3 | 108 115 | (-) 52888 | -0.105692 |
| 2 1 3 1 | 16 3 1 3 | 111 115 | (-) 52891 | -0.100396 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.193878
Printed all double excitations greater than 0.049106
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 : -105.4527383109880532
Iter. 1: Coupled cluster CC3 energy : -105.4645767254418871
Iter. 2: Coupled cluster CC3 energy : -105.4640609491822829
Iter. 3: Coupled cluster CC3 energy : -105.4652071549389518
Iter. 4: Coupled cluster CC3 energy : -105.4652959342491698
Iter. 5: Coupled cluster CC3 energy : -105.4652250597590069
Iter. 6: Coupled cluster CC3 energy : -105.4652062685469502
Iter. 7: Coupled cluster CC3 energy : -105.4652117162928704
Iter. 8: Coupled cluster CC3 energy : -105.4652091626151957
Iter. 9: Coupled cluster CC3 energy : -105.4652091461585997
Iter. 10: Coupled cluster CC3 energy : -105.4652080426424590
Iter. 11: Coupled cluster CC3 energy : -105.4652076984880154
Iter. 12: Coupled cluster CC3 energy : -105.4652076927749960
CC3 energy converged to within 0.10D-07 is -105.465207692775
Final 2-norm of the CC vector function: 2.06044607D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -105.0533742769
Total RSTAR energy: -105.4527383110
Total CC3 energy: -105.4652076928
+--------------------------------------------+
! 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= 0.198874
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1439684399 3.9175805335
2 0.1610804350 4.3832216049
3 0.1918723720 5.2211128351
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -105.321239252828320
@@ 1 2 -105.304127257797191
@@ 1 3 -105.273335320725693
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9176 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.4914 %
Double Excitation Contribution : 15.5086 %
||T1||/||T2|| : 2.3341
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 | | 0.781986 |
| 1 1 | 2 4 | 170 | | -0.186744 |
| 1 1 | 3 4 | 171 | | -0.407874 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 169 169 | 14365 | -0.098057 |
| 1 1 1 1 | 3 1 4 4 | 171 169 | 14704 | 0.167732 |
| 1 1 1 1 | 4 1 4 4 | 172 169 | 14875 | 0.166230 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | 15394 | 0.174915 |
| 1 1 1 1 | 7 3 4 4 | 175 171 | 15396 | -0.080408 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9566
Printed all single excitations greater than 0.183838
Printed all double excitations greater than 0.078762
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.3832 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.0477 %
Double Excitation Contribution : 13.9523 %
||T1||/||T2|| : 2.4834
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 | | 0.721798 |
| 1 1 | 4 4 | 172 | | -0.531089 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 170 169 | 14534 | -0.094099 |
| 1 1 1 1 | 4 1 4 4 | 172 169 | 14875 | 0.074866 |
| 1 1 1 1 | 2 2 4 4 | 170 170 | 14535 | -0.081996 |
| 1 1 1 1 | 3 2 4 4 | 171 170 | 14705 | 0.099936 |
| 1 1 1 1 | 4 2 4 4 | 172 170 | 14876 | 0.208931 |
| 1 1 1 1 | 7 2 4 4 | 175 170 | 15395 | 0.157089 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9500
Printed all single excitations greater than 0.185524
Printed all double excitations greater than 0.074705
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.2211 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.7391 %
Double Excitation Contribution : 12.2609 %
||T1||/||T2|| : 2.6751
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 | | 0.303609 |
| 1 1 | 2 4 | 170 | | 0.407136 |
| 1 1 | 4 4 | 172 | | 0.520047 |
| 1 1 | 6 4 | 174 | | -0.409461 |
| 1 1 | 7 4 | 175 | | 0.335578 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 170 169 | 14534 | -0.095929 |
| 1 1 1 1 | 4 2 4 4 | 172 170 | 14876 | 0.122583 |
| 1 1 1 1 | 7 2 4 4 | 175 170 | 15395 | 0.139338 |
| 1 1 1 1 | 13 2 4 4 | 181 170 | 16460 | 0.070395 |
| 1 1 1 1 | 4 3 4 4 | 172 171 | 14877 | 0.076577 |
| 1 1 1 1 | 6 4 4 4 | 174 172 | 15223 | -0.075711 |
| 1 1 1 1 | 7 6 4 4 | 175 174 | 15399 | -0.081626 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9357
Printed all single excitations greater than 0.187338
Printed all double excitations greater than 0.070031
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= 0.191872
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143982 3.917956
2 0.161104 4.383860
3 0.191888 5.221542
Converged root to diff. -0.000016 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -105.273319537914674
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9180 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.4916 %
Double Excitation Contribution : 15.5084 %
||T1||/||T2|| : 2.3341
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 | | 0.781982 |
| 1 1 | 2 4 | 170 | | -0.186794 |
| 1 1 | 3 4 | 171 | | -0.407871 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 169 169 | 14365 | -0.098055 |
| 1 1 1 1 | 3 1 4 4 | 171 169 | 14704 | 0.167730 |
| 1 1 1 1 | 4 1 4 4 | 172 169 | 14875 | 0.166227 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | 15394 | 0.174914 |
| 1 1 1 1 | 7 3 4 4 | 175 171 | 15396 | -0.080407 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9567
Printed all single excitations greater than 0.183839
Printed all double excitations greater than 0.078761
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.3839 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.0513 %
Double Excitation Contribution : 13.9487 %
||T1||/||T2|| : 2.4838
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 | | 0.721823 |
| 1 1 | 4 4 | 172 | | -0.531063 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 170 169 | 14534 | -0.094083 |
| 1 1 1 1 | 4 1 4 4 | 172 169 | 14875 | 0.074876 |
| 1 1 1 1 | 2 2 4 4 | 170 170 | 14535 | -0.081980 |
| 1 1 1 1 | 3 2 4 4 | 171 170 | 14705 | 0.099907 |
| 1 1 1 1 | 4 2 4 4 | 172 170 | 14876 | 0.208901 |
| 1 1 1 1 | 7 2 4 4 | 175 170 | 15395 | 0.157064 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9500
Printed all single excitations greater than 0.185528
Printed all double excitations greater than 0.074696
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.2215 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.7443 %
Double Excitation Contribution : 12.2557 %
||T1||/||T2|| : 2.6757
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 | | 0.303612 |
| 1 1 | 2 4 | 170 | | 0.407107 |
| 1 1 | 4 4 | 172 | | 0.520076 |
| 1 1 | 6 4 | 174 | | -0.409485 |
| 1 1 | 7 4 | 175 | | 0.335599 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 170 169 | 14534 | -0.095889 |
| 1 1 1 1 | 4 2 4 4 | 172 170 | 14876 | 0.122552 |
| 1 1 1 1 | 7 2 4 4 | 175 170 | 15395 | 0.139299 |
| 1 1 1 1 | 13 2 4 4 | 181 170 | 16460 | 0.070385 |
| 1 1 1 1 | 4 3 4 4 | 172 171 | 14877 | 0.076563 |
| 1 1 1 1 | 6 4 4 4 | 174 172 | 15223 | -0.075711 |
| 1 1 1 1 | 7 6 4 4 | 175 174 | 15399 | -0.081629 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9357
Printed all single excitations greater than 0.187344
Printed all double excitations greater than 0.070016
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= 0.161104
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.144066 3.920227
2 0.161210 4.386751
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= 0.161210
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.144065 3.920221
2 0.161210 4.386742
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -105.303997881260898
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9202 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.5326 %
Double Excitation Contribution : 15.4674 %
||T1||/||T2|| : 2.3378
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 | | 0.782159 |
| 1 1 | 2 4 | 170 | | -0.187157 |
| 1 1 | 3 4 | 171 | | -0.407896 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 169 169 | 14365 | -0.097851 |
| 1 1 1 1 | 3 1 4 4 | 171 169 | 14704 | 0.167377 |
| 1 1 1 1 | 4 1 4 4 | 172 169 | 14875 | 0.165992 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | 15394 | 0.174682 |
| 1 1 1 1 | 7 3 4 4 | 175 171 | 15396 | -0.080306 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9567
Printed all single excitations greater than 0.183883
Printed all double excitations greater than 0.078657
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.3867 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.0815 %
Double Excitation Contribution : 13.9185 %
||T1||/||T2|| : 2.4869
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 | | 0.721975 |
| 1 1 | 4 4 | 172 | | -0.530976 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 170 169 | 14534 | -0.094009 |
| 1 1 1 1 | 4 1 4 4 | 172 169 | 14875 | 0.074876 |
| 1 1 1 1 | 2 2 4 4 | 170 170 | 14535 | -0.081894 |
| 1 1 1 1 | 3 2 4 4 | 171 170 | 14705 | 0.099761 |
| 1 1 1 1 | 4 2 4 4 | 172 170 | 14876 | 0.208629 |
| 1 1 1 1 | 7 2 4 4 | 175 170 | 15395 | 0.156810 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9499
Printed all single excitations greater than 0.185560
Printed all double excitations greater than 0.074615
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.144065
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.144111 3.921454
Converged root to diff. -0.000045 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -105.321096899565418
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9215 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.5556 %
Double Excitation Contribution : 15.4444 %
||T1||/||T2|| : 2.3398
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 | | 0.782282 |
| 1 1 | 2 4 | 170 | | -0.187211 |
| 1 1 | 3 4 | 171 | | -0.407913 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 169 169 | 14365 | -0.097761 |
| 1 1 1 1 | 3 1 4 4 | 171 169 | 14704 | 0.167215 |
| 1 1 1 1 | 4 1 4 4 | 172 169 | 14875 | 0.165875 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | 15394 | 0.174545 |
| 1 1 1 1 | 7 3 4 4 | 175 171 | 15396 | -0.080224 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9567
Printed all single excitations greater than 0.183908
Printed all double excitations greater than 0.078599
--------------------------
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= 0.193506
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0696341756 1.8948423061
2 0.1337057617 3.6383188532
3 0.1846564977 5.0247589048
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -105.395573517184332
@@ 1 2 -105.331501931058327
@@ 1 3 -105.280551195112395
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.8948 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4237 %
Double Excitation Contribution (+/-): 0.0879 % / 0.4885 %
||T1||/||T2|| : 13.1343
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 | | -0.203877 |
| 1 1 | 2 4 | 170 | | -0.360940 |
| 1 1 | 4 4 | 172 | | 0.682023 |
| 1 1 | 7 4 | 175 | | 0.510611 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 7 2 4 4 | 175 170 | (-) 15395 | -0.018821 |
| 1 1 1 1 | 4 3 4 4 | 172 171 | (-) 14877 | -0.020990 |
| 1 1 1 1 | 7 4 4 4 | 175 172 | (-) 15397 | 0.021081 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9481
Printed all single excitations greater than 0.199423
Printed all double excitations greater than 0.015183
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.6383 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8514 %
Double Excitation Contribution (+/-): 0.0820 % / 3.0666 %
||T1||/||T2|| : 5.5462
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 | | 0.771817 |
| 1 1 | 2 4 | 170 | | -0.256291 |
| 1 1 | 3 4 | 171 | | -0.492301 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 170 169 | (-) 14534 | -0.055194 |
| 1 1 1 1 | 4 1 4 4 | 172 169 | (-) 14875 | 0.090948 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | 0.078289 |
| 1 1 1 1 | 3 2 4 4 | 171 170 | (-) 14705 | -0.039794 |
| 1 1 1 1 | 4 3 4 4 | 172 171 | (-) 14877 | -0.053585 |
| 1 1 1 1 | 7 3 4 4 | 175 171 | (-) 15396 | -0.038384 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.196826
Printed all double excitations greater than 0.035488
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.0248 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1469 %
Double Excitation Contribution (+/-): 0.0561 % / 4.7970 %
||T1||/||T2|| : 4.4278
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 | | 0.268545 |
| 1 1 | 2 4 | 170 | | 0.794048 |
| 1 1 | 4 4 | 172 | | 0.245574 |
| 1 1 | 6 4 | 174 | | -0.290937 |
| 1 1 | 7 4 | 175 | | 0.270497 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 4 4 | 172 169 | (-) 14875 | 0.046600 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | 0.046359 |
| 1 1 1 1 | 3 2 4 4 | 171 170 | (-) 14705 | 0.060508 |
| 1 1 1 1 | 4 2 4 4 | 172 170 | (-) 14876 | 0.121730 |
| 1 1 1 1 | 7 2 4 4 | 175 170 | (-) 15395 | 0.118593 |
| 1 1 1 1 | 13 2 4 4 | 181 170 | (-) 16460 | 0.048322 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.195087
Printed all double excitations greater than 0.044060
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= 0.184656
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.069638 1.894952
2 0.133707 3.638362
3 0.184658 5.024804
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -105.280549550703242
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.8950 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4236 %
Double Excitation Contribution (+/-): 0.0879 % / 0.4885 %
||T1||/||T2|| : 13.1341
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 | | -0.203879 |
| 1 1 | 2 4 | 170 | | -0.360957 |
| 1 1 | 4 4 | 172 | | 0.682019 |
| 1 1 | 7 4 | 175 | | 0.510606 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 7 2 4 4 | 175 170 | (-) 15395 | -0.018823 |
| 1 1 1 1 | 4 3 4 4 | 172 171 | (-) 14877 | -0.020990 |
| 1 1 1 1 | 7 4 4 4 | 175 172 | (-) 15397 | 0.021081 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9481
Printed all single excitations greater than 0.199423
Printed all double excitations greater than 0.015184
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.6384 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8514 %
Double Excitation Contribution (+/-): 0.0820 % / 3.0665 %
||T1||/||T2|| : 5.5462
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 | | 0.771822 |
| 1 1 | 2 4 | 170 | | -0.256283 |
| 1 1 | 3 4 | 171 | | -0.492306 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 170 169 | (-) 14534 | -0.055194 |
| 1 1 1 1 | 4 1 4 4 | 172 169 | (-) 14875 | 0.090948 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | 0.078289 |
| 1 1 1 1 | 3 2 4 4 | 171 170 | (-) 14705 | -0.039794 |
| 1 1 1 1 | 4 3 4 4 | 172 171 | (-) 14877 | -0.053585 |
| 1 1 1 1 | 7 3 4 4 | 175 171 | (-) 15396 | -0.038384 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.196826
Printed all double excitations greater than 0.035488
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.0248 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1469 %
Double Excitation Contribution (+/-): 0.0561 % / 4.7970 %
||T1||/||T2|| : 4.4278
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 | | 0.268537 |
| 1 1 | 2 4 | 170 | | 0.794039 |
| 1 1 | 4 4 | 172 | | 0.245591 |
| 1 1 | 6 4 | 174 | | -0.290939 |
| 1 1 | 7 4 | 175 | | 0.270510 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 4 4 | 172 169 | (-) 14875 | 0.046600 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | 0.046359 |
| 1 1 1 1 | 3 2 4 4 | 171 170 | (-) 14705 | 0.060508 |
| 1 1 1 1 | 4 2 4 4 | 172 170 | (-) 14876 | 0.121730 |
| 1 1 1 1 | 7 2 4 4 | 175 170 | (-) 15395 | 0.118593 |
| 1 1 1 1 | 13 2 4 4 | 181 170 | (-) 16460 | 0.048322 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.195087
Printed all double excitations greater than 0.044059
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= 0.133707
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.069680 1.896091
2 0.133801 3.640904
Converged root to diff. -0.000093 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -105.331406912077995
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.8961 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4252 %
Double Excitation Contribution (+/-): 0.0877 % / 0.4871 %
||T1||/||T2|| : 13.1518
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 | | -0.204024 |
| 1 1 | 2 4 | 170 | | -0.360959 |
| 1 1 | 4 4 | 172 | | 0.682011 |
| 1 1 | 7 4 | 175 | | 0.510571 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 7 2 4 4 | 175 170 | (-) 15395 | -0.018787 |
| 1 1 1 1 | 4 3 4 4 | 172 171 | (-) 14877 | -0.020924 |
| 1 1 1 1 | 7 4 4 4 | 175 172 | (-) 15397 | 0.021047 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9481
Printed all single excitations greater than 0.199424
Printed all double excitations greater than 0.015163
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.6409 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8667 %
Double Excitation Contribution (+/-): 0.0817 % / 3.0516 %
||T1||/||T2|| : 5.5601
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 | | 0.771850 |
| 1 1 | 2 4 | 170 | | -0.256363 |
| 1 1 | 3 4 | 171 | | -0.492333 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 170 169 | (-) 14534 | -0.055032 |
| 1 1 1 1 | 4 1 4 4 | 172 169 | (-) 14875 | 0.090704 |
| 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | 0.078117 |
| 1 1 1 1 | 3 2 4 4 | 171 170 | (-) 14705 | -0.039653 |
| 1 1 1 1 | 4 3 4 4 | 172 171 | (-) 14877 | -0.053412 |
| 1 1 1 1 | 7 3 4 4 | 175 171 | (-) 15396 | -0.038294 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.196842
Printed all double excitations greater than 0.035402
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.069680
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.069731 1.897480
Converged root to diff. -0.000051 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -105.395476587991027
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.8975 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4267 %
Double Excitation Contribution (+/-): 0.0876 % / 0.4857 %
||T1||/||T2|| : 13.1694
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 | | -0.204012 |
| 1 1 | 2 4 | 170 | | -0.361020 |
| 1 1 | 4 4 | 172 | | 0.682048 |
| 1 1 | 7 4 | 175 | | 0.510528 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 7 2 4 4 | 175 170 | (-) 15395 | -0.018755 |
| 1 1 1 1 | 4 3 4 4 | 172 171 | (-) 14877 | -0.020869 |
| 1 1 1 1 | 7 4 4 4 | 175 172 | (-) 15397 | 0.021011 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9482
Printed all single excitations greater than 0.199426
Printed all double excitations greater than 0.015143
*******************************************************************************
--------------------------
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= 0.254035
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1444499064 3.9306819023
2 0.2219757984 6.0402687349
3 0.2449950220 6.6666536719
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -105.320757786369768
@@ 2 2 -105.243231894401276
@@ 2 3 -105.220212670821596
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9307 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.5323 %
Double Excitation Contribution : 17.4677 %
||T1||/||T2|| : 2.1737
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 | | 0.763132 |
| 2 1 | 2 4 | 95 | | 0.471916 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 25 4 3 | 111 137 | 26767 | -0.096240 |
| 2 1 1 1 | 19 25 4 3 | 112 137 | 26768 | -0.094000 |
| 2 1 1 1 | 20 25 4 3 | 113 137 | 26769 | 0.113822 |
| 2 1 1 1 | 21 25 4 3 | 114 137 | 26770 | 0.198600 |
| 2 1 1 1 | 24 25 4 3 | 117 137 | 26773 | 0.189367 |
| 2 1 1 1 | 8 27 1 3 | 8 139 | 27056 | 0.124608 |
| 2 1 1 1 | 11 27 1 3 | 11 139 | 27059 | 0.114244 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.181695
Printed all double excitations greater than 0.083589
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0403 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.4738 %
Double Excitation Contribution : 17.5262 %
||T1||/||T2|| : 2.1693
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 | | -0.496707 |
| 2 1 | 2 4 | 95 | | 0.699328 |
| 2 1 | 3 4 | 96 | | 0.207422 |
| 2 1 | 4 4 | 97 | | -0.208987 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 25 4 3 | 114 137 | 26770 | -0.121349 |
| 2 1 1 1 | 24 25 4 3 | 117 137 | 26773 | -0.120055 |
| 2 1 1 1 | 6 27 1 3 | 6 139 | 27054 | -0.084652 |
| 2 1 1 1 | 7 27 1 3 | 7 139 | 27055 | 0.098791 |
| 2 1 1 1 | 8 27 1 3 | 8 139 | 27056 | 0.189067 |
| 2 1 1 1 | 11 27 1 3 | 11 139 | 27059 | 0.179032 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.181630
Printed all double excitations greater than 0.083729
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.6667 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.5448 %
Double Excitation Contribution : 16.4552 %
||T1||/||T2|| : 2.2532
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 4 | 95 | | -0.272367 |
| 2 1 | 3 4 | 96 | | 0.860797 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 28 4 3 | 95 140 | 27339 | -0.101200 |
| 2 1 1 1 | 3 28 4 3 | 96 140 | 27340 | -0.104477 |
| 2 1 1 1 | 4 28 4 3 | 97 140 | 27341 | 0.119958 |
| 2 1 1 1 | 5 28 4 3 | 98 140 | 27342 | 0.217112 |
| 2 1 1 1 | 8 28 4 3 | 101 140 | 27345 | 0.209084 |
| 2 1 1 1 | 14 28 4 3 | 107 140 | 27351 | 0.090178 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.182806
Printed all double excitations greater than 0.081130
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= 0.244995
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.144472 3.931276
2 0.221994 6.040770
3 0.245016 6.667214
Converged root to diff. -0.000021 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -105.220192065163360
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9313 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.5411 %
Double Excitation Contribution : 17.4589 %
||T1||/||T2|| : 2.1743
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 | | 0.763184 |
| 2 1 | 2 4 | 95 | | 0.471920 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 25 4 3 | 111 137 | 26767 | -0.096198 |
| 2 1 1 1 | 19 25 4 3 | 112 137 | 26768 | -0.093971 |
| 2 1 1 1 | 20 25 4 3 | 113 137 | 26769 | 0.113774 |
| 2 1 1 1 | 21 25 4 3 | 114 137 | 26770 | 0.198545 |
| 2 1 1 1 | 24 25 4 3 | 117 137 | 26773 | 0.189331 |
| 2 1 1 1 | 8 27 1 3 | 8 139 | 27056 | 0.124582 |
| 2 1 1 1 | 11 27 1 3 | 11 139 | 27059 | 0.114224 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.181704
Printed all double excitations greater than 0.083568
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0408 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.4739 %
Double Excitation Contribution : 17.5261 %
||T1||/||T2|| : 2.1693
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 | | -0.496694 |
| 2 1 | 2 4 | 95 | | 0.699343 |
| 2 1 | 3 4 | 96 | | 0.207403 |
| 2 1 | 4 4 | 97 | | -0.208989 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 25 4 3 | 114 137 | 26770 | -0.121342 |
| 2 1 1 1 | 24 25 4 3 | 117 137 | 26773 | -0.120049 |
| 2 1 1 1 | 6 27 1 3 | 6 139 | 27054 | -0.084655 |
| 2 1 1 1 | 7 27 1 3 | 7 139 | 27055 | 0.098797 |
| 2 1 1 1 | 8 27 1 3 | 8 139 | 27056 | 0.189071 |
| 2 1 1 1 | 11 27 1 3 | 11 139 | 27059 | 0.179036 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.181630
Printed all double excitations greater than 0.083728
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.6672 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.5527 %
Double Excitation Contribution : 16.4473 %
||T1||/||T2|| : 2.2539
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 4 | 95 | | -0.272371 |
| 2 1 | 3 4 | 96 | | 0.860841 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 28 4 3 | 95 140 | 27339 | -0.101158 |
| 2 1 1 1 | 3 28 4 3 | 96 140 | 27340 | -0.104445 |
| 2 1 1 1 | 4 28 4 3 | 97 140 | 27341 | 0.119915 |
| 2 1 1 1 | 5 28 4 3 | 98 140 | 27342 | 0.217060 |
| 2 1 1 1 | 8 28 4 3 | 101 140 | 27345 | 0.209049 |
| 2 1 1 1 | 14 28 4 3 | 107 140 | 27351 | 0.090174 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.182814
Printed all double excitations greater than 0.081110
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= 0.221994
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.144527 3.932776
2 0.222047 6.042218
Converged root to diff. -0.000053 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -105.243160254100189
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9328 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.5706 %
Double Excitation Contribution : 17.4294 %
||T1||/||T2|| : 2.1766
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 | | 0.763347 |
| 2 1 | 2 4 | 95 | | 0.471963 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 25 4 3 | 111 137 | 26767 | -0.096078 |
| 2 1 1 1 | 19 25 4 3 | 112 137 | 26768 | -0.093898 |
| 2 1 1 1 | 20 25 4 3 | 113 137 | 26769 | 0.113631 |
| 2 1 1 1 | 21 25 4 3 | 114 137 | 26770 | 0.198386 |
| 2 1 1 1 | 24 25 4 3 | 117 137 | 26773 | 0.189174 |
| 2 1 1 1 | 8 27 1 3 | 8 139 | 27056 | 0.124471 |
| 2 1 1 1 | 11 27 1 3 | 11 139 | 27059 | 0.114123 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.181737
Printed all double excitations greater than 0.083497
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0422 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.5110 %
Double Excitation Contribution : 17.4890 %
||T1||/||T2|| : 2.1721
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 | | -0.496757 |
| 2 1 | 2 4 | 95 | | 0.699530 |
| 2 1 | 3 4 | 96 | | 0.207449 |
| 2 1 | 4 4 | 97 | | -0.209053 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 25 4 3 | 114 137 | 26770 | -0.121189 |
| 2 1 1 1 | 24 25 4 3 | 117 137 | 26773 | -0.119906 |
| 2 1 1 1 | 6 27 1 3 | 6 139 | 27054 | -0.084565 |
| 2 1 1 1 | 7 27 1 3 | 7 139 | 27055 | 0.098635 |
| 2 1 1 1 | 8 27 1 3 | 8 139 | 27056 | 0.188876 |
| 2 1 1 1 | 11 27 1 3 | 11 139 | 27059 | 0.178863 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.181671
Printed all double excitations greater than 0.083640
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.144527
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.144712 3.937811
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.144712
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.144712 3.937801
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -105.320496175582022
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9378 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.6665 %
Double Excitation Contribution : 17.3335 %
||T1||/||T2|| : 2.1838
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 | | 0.763863 |
| 2 1 | 2 4 | 95 | | 0.472127 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 25 4 3 | 111 137 | 26767 | -0.095701 |
| 2 1 1 1 | 19 25 4 3 | 112 137 | 26768 | -0.093647 |
| 2 1 1 1 | 20 25 4 3 | 113 137 | 26769 | 0.113193 |
| 2 1 1 1 | 21 25 4 3 | 114 137 | 26770 | 0.197844 |
| 2 1 1 1 | 24 25 4 3 | 117 137 | 26773 | 0.188645 |
| 2 1 1 1 | 8 27 1 3 | 8 139 | 27056 | 0.124117 |
| 2 1 1 1 | 11 27 1 3 | 11 139 | 27059 | 0.113796 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.181842
Printed all double excitations greater than 0.083267
*******************************************************************************
--------------------------
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= 0.250621
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1382827419 3.7628648198
2 0.2160092910 5.8779118091
3 0.2429637448 6.6113798096
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -105.326924950862363
@@ 2 2 -105.249198401821275
@@ 2 3 -105.222243947946154
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7629 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2347 %
Double Excitation Contribution (+/-): 0.0637 % / 3.7016 %
||T1||/||T2|| : 5.0555
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 | | 0.772851 |
| 2 1 | 2 4 | 95 | | 0.557708 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.044432 |
| 2 1 1 1 | 19 25 4 3 | 112 137 | (-) 26768 | 0.043254 |
| 2 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.052816 |
| 2 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | -0.090512 |
| 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.088038 |
| 2 1 1 1 | 8 27 1 3 | 8 139 | (-) 27056 | -0.054314 |
| 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | -0.053095 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.196199
Printed all double excitations greater than 0.038809
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8779 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7877 %
Double Excitation Contribution (+/-): 0.0568 % / 4.1555 %
||T1||/||T2|| : 4.7686
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 | | -0.568333 |
| 2 1 | 2 4 | 95 | | 0.685888 |
| 2 1 | 3 4 | 96 | | 0.273955 |
| 2 1 | 4 4 | 97 | | -0.282119 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | 0.046944 |
| 2 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | 0.081672 |
| 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.080167 |
| 2 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | -0.041960 |
| 2 1 1 1 | 8 27 1 3 | 8 139 | (-) 27056 | -0.072037 |
| 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | -0.068196 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.195742
Printed all double excitations greater than 0.041048
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.6114 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7582 %
Double Excitation Contribution (+/-): 0.0694 % / 4.1724 %
||T1||/||T2|| : 4.7513
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 4 | 95 | | -0.342552 |
| 2 1 | 3 4 | 96 | | 0.898652 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 28 4 3 | 95 140 | (-) 27339 | 0.053834 |
| 2 1 1 1 | 3 28 4 3 | 96 140 | (-) 27340 | 0.050308 |
| 2 1 1 1 | 4 28 4 3 | 97 140 | (-) 27341 | -0.064190 |
| 2 1 1 1 | 5 28 4 3 | 98 140 | (-) 27342 | -0.107549 |
| 2 1 1 1 | 8 28 4 3 | 101 140 | (-) 27345 | -0.104635 |
| 2 1 1 1 | 14 28 4 3 | 107 140 | (-) 27351 | -0.044557 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.195712
Printed all double excitations greater than 0.041191
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= 0.242964
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.138284 3.762895
2 0.216010 5.877933
3 0.242965 6.611406
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -105.222242980701409
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7629 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2347 %
Double Excitation Contribution (+/-): 0.0637 % / 3.7016 %
||T1||/||T2|| : 5.0555
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 | | 0.772859 |
| 2 1 | 2 4 | 95 | | 0.557699 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.044433 |
| 2 1 1 1 | 19 25 4 3 | 112 137 | (-) 26768 | 0.043255 |
| 2 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.052817 |
| 2 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | -0.090513 |
| 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.088039 |
| 2 1 1 1 | 8 27 1 3 | 8 139 | (-) 27056 | -0.054313 |
| 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | -0.053094 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.196199
Printed all double excitations greater than 0.038809
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8779 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7877 %
Double Excitation Contribution (+/-): 0.0568 % / 4.1555 %
||T1||/||T2|| : 4.7687
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 | | -0.568318 |
| 2 1 | 2 4 | 95 | | 0.685895 |
| 2 1 | 3 4 | 96 | | 0.273964 |
| 2 1 | 4 4 | 97 | | -0.282122 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | 0.046943 |
| 2 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | 0.081670 |
| 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.080165 |
| 2 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | -0.041960 |
| 2 1 1 1 | 8 27 1 3 | 8 139 | (-) 27056 | -0.072038 |
| 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | -0.068196 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.195742
Printed all double excitations greater than 0.041048
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.6114 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7582 %
Double Excitation Contribution (+/-): 0.0694 % / 4.1724 %
||T1||/||T2|| : 4.7513
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 4 | 95 | | -0.342552 |
| 2 1 | 3 4 | 96 | | 0.898652 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 28 4 3 | 95 140 | (-) 27339 | 0.053834 |
| 2 1 1 1 | 3 28 4 3 | 96 140 | (-) 27340 | 0.050308 |
| 2 1 1 1 | 4 28 4 3 | 97 140 | (-) 27341 | -0.064190 |
| 2 1 1 1 | 5 28 4 3 | 98 140 | (-) 27342 | -0.107549 |
| 2 1 1 1 | 8 28 4 3 | 101 140 | (-) 27345 | -0.104635 |
| 2 1 1 1 | 14 28 4 3 | 107 140 | (-) 27351 | -0.044557 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.195712
Printed all double excitations greater than 0.041191
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= 0.216010
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.138336 3.764312
2 0.216065 5.879441
Converged root to diff. -0.000055 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -105.249142206599061
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7643 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2427 %
Double Excitation Contribution (+/-): 0.0635 % / 3.6938 %
||T1||/||T2|| : 5.0611
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 | | 0.772829 |
| 2 1 | 2 4 | 95 | | 0.557796 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.044341 |
| 2 1 1 1 | 19 25 4 3 | 112 137 | (-) 26768 | 0.043194 |
| 2 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.052718 |
| 2 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | -0.090404 |
| 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.087955 |
| 2 1 1 1 | 8 27 1 3 | 8 139 | (-) 27056 | -0.054275 |
| 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | -0.053060 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.196207
Printed all double excitations greater than 0.038767
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8794 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7961 %
Double Excitation Contribution (+/-): 0.0566 % / 4.1473 %
||T1||/||T2|| : 4.7736
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 | | -0.568483 |
| 2 1 | 2 4 | 95 | | 0.685852 |
| 2 1 | 3 4 | 96 | | 0.273953 |
| 2 1 | 4 4 | 97 | | -0.282060 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | 0.046868 |
| 2 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | 0.081585 |
| 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.080107 |
| 2 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | -0.041896 |
| 2 1 1 1 | 8 27 1 3 | 8 139 | (-) 27056 | -0.071964 |
| 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | -0.068137 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.195751
Printed all double excitations greater than 0.041007
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.138336
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.138486 3.768409
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.138486
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.138486 3.768409
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -105.326721222721147
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7684 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2725 %
Double Excitation Contribution (+/-): 0.0634 % / 3.6642 %
||T1||/||T2|| : 5.0821
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 | | 0.772919 |
| 2 1 | 2 4 | 95 | | 0.557867 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.044111 |
| 2 1 1 1 | 19 25 4 3 | 112 137 | (-) 26768 | 0.043031 |
| 2 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.052444 |
| 2 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | -0.090037 |
| 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.087584 |
| 2 1 1 1 | 8 27 1 3 | 8 139 | (-) 27056 | -0.054032 |
| 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | -0.052830 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.196237
Printed all double excitations greater than 0.038614
*******************************************************************************
--------------------------
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= 0.254035
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1444499064 3.9306819023
2 0.2219757984 6.0402687349
3 0.2449950220 6.6666536719
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -105.320757786369768
@@ 3 2 -105.243231894401291
@@ 3 3 -105.220212670821624
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9307 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.5323 %
Double Excitation Contribution : 17.4677 %
||T1||/||T2|| : 2.1737
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 | | 0.763132 |
| 3 1 | 2 4 | 95 | | 0.471916 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 25 4 3 | 111 137 | 26767 | -0.096240 |
| 3 1 1 1 | 19 25 4 3 | 112 137 | 26768 | -0.094000 |
| 3 1 1 1 | 20 25 4 3 | 113 137 | 26769 | 0.113822 |
| 3 1 1 1 | 21 25 4 3 | 114 137 | 26770 | 0.198600 |
| 3 1 1 1 | 24 25 4 3 | 117 137 | 26773 | 0.189367 |
| 3 1 1 1 | 8 27 1 3 | 8 139 | 27056 | 0.124608 |
| 3 1 1 1 | 11 27 1 3 | 11 139 | 27059 | 0.114244 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.181695
Printed all double excitations greater than 0.083589
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0403 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.4738 %
Double Excitation Contribution : 17.5262 %
||T1||/||T2|| : 2.1693
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 | | -0.496707 |
| 3 1 | 2 4 | 95 | | 0.699328 |
| 3 1 | 3 4 | 96 | | 0.207422 |
| 3 1 | 4 4 | 97 | | -0.208987 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 25 4 3 | 114 137 | 26770 | -0.121349 |
| 3 1 1 1 | 24 25 4 3 | 117 137 | 26773 | -0.120055 |
| 3 1 1 1 | 6 27 1 3 | 6 139 | 27054 | -0.084652 |
| 3 1 1 1 | 7 27 1 3 | 7 139 | 27055 | 0.098791 |
| 3 1 1 1 | 8 27 1 3 | 8 139 | 27056 | 0.189067 |
| 3 1 1 1 | 11 27 1 3 | 11 139 | 27059 | 0.179032 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.181630
Printed all double excitations greater than 0.083729
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.6667 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.5448 %
Double Excitation Contribution : 16.4552 %
||T1||/||T2|| : 2.2532
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 4 | 95 | | -0.272367 |
| 3 1 | 3 4 | 96 | | 0.860797 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 28 4 3 | 95 140 | 27339 | -0.101200 |
| 3 1 1 1 | 3 28 4 3 | 96 140 | 27340 | -0.104477 |
| 3 1 1 1 | 4 28 4 3 | 97 140 | 27341 | 0.119958 |
| 3 1 1 1 | 5 28 4 3 | 98 140 | 27342 | 0.217112 |
| 3 1 1 1 | 8 28 4 3 | 101 140 | 27345 | 0.209084 |
| 3 1 1 1 | 14 28 4 3 | 107 140 | 27351 | 0.090178 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.182806
Printed all double excitations greater than 0.081130
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= 0.244995
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.144472 3.931276
2 0.221994 6.040770
3 0.245016 6.667214
Converged root to diff. -0.000021 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -105.220192065163374
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9313 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.5411 %
Double Excitation Contribution : 17.4589 %
||T1||/||T2|| : 2.1743
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 | | 0.763184 |
| 3 1 | 2 4 | 95 | | 0.471920 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 25 4 3 | 111 137 | 26767 | -0.096198 |
| 3 1 1 1 | 19 25 4 3 | 112 137 | 26768 | -0.093971 |
| 3 1 1 1 | 20 25 4 3 | 113 137 | 26769 | 0.113774 |
| 3 1 1 1 | 21 25 4 3 | 114 137 | 26770 | 0.198545 |
| 3 1 1 1 | 24 25 4 3 | 117 137 | 26773 | 0.189331 |
| 3 1 1 1 | 8 27 1 3 | 8 139 | 27056 | 0.124582 |
| 3 1 1 1 | 11 27 1 3 | 11 139 | 27059 | 0.114224 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.181704
Printed all double excitations greater than 0.083568
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0408 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.4739 %
Double Excitation Contribution : 17.5261 %
||T1||/||T2|| : 2.1693
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 | | -0.496694 |
| 3 1 | 2 4 | 95 | | 0.699343 |
| 3 1 | 3 4 | 96 | | 0.207403 |
| 3 1 | 4 4 | 97 | | -0.208989 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 25 4 3 | 114 137 | 26770 | -0.121342 |
| 3 1 1 1 | 24 25 4 3 | 117 137 | 26773 | -0.120049 |
| 3 1 1 1 | 6 27 1 3 | 6 139 | 27054 | -0.084655 |
| 3 1 1 1 | 7 27 1 3 | 7 139 | 27055 | 0.098797 |
| 3 1 1 1 | 8 27 1 3 | 8 139 | 27056 | 0.189071 |
| 3 1 1 1 | 11 27 1 3 | 11 139 | 27059 | 0.179036 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.181630
Printed all double excitations greater than 0.083728
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.6672 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.5527 %
Double Excitation Contribution : 16.4473 %
||T1||/||T2|| : 2.2539
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 4 | 95 | | -0.272371 |
| 3 1 | 3 4 | 96 | | 0.860841 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 28 4 3 | 95 140 | 27339 | -0.101158 |
| 3 1 1 1 | 3 28 4 3 | 96 140 | 27340 | -0.104445 |
| 3 1 1 1 | 4 28 4 3 | 97 140 | 27341 | 0.119915 |
| 3 1 1 1 | 5 28 4 3 | 98 140 | 27342 | 0.217060 |
| 3 1 1 1 | 8 28 4 3 | 101 140 | 27345 | 0.209049 |
| 3 1 1 1 | 14 28 4 3 | 107 140 | 27351 | 0.090174 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.182814
Printed all double excitations greater than 0.081110
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= 0.221994
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.144527 3.932776
2 0.222047 6.042218
Converged root to diff. -0.000053 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -105.243160254100204
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9328 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.5706 %
Double Excitation Contribution : 17.4294 %
||T1||/||T2|| : 2.1766
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 | | 0.763347 |
| 3 1 | 2 4 | 95 | | 0.471963 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 25 4 3 | 111 137 | 26767 | -0.096078 |
| 3 1 1 1 | 19 25 4 3 | 112 137 | 26768 | -0.093898 |
| 3 1 1 1 | 20 25 4 3 | 113 137 | 26769 | 0.113631 |
| 3 1 1 1 | 21 25 4 3 | 114 137 | 26770 | 0.198386 |
| 3 1 1 1 | 24 25 4 3 | 117 137 | 26773 | 0.189174 |
| 3 1 1 1 | 8 27 1 3 | 8 139 | 27056 | 0.124471 |
| 3 1 1 1 | 11 27 1 3 | 11 139 | 27059 | 0.114123 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.181737
Printed all double excitations greater than 0.083497
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0422 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.5110 %
Double Excitation Contribution : 17.4890 %
||T1||/||T2|| : 2.1721
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 | | -0.496757 |
| 3 1 | 2 4 | 95 | | 0.699530 |
| 3 1 | 3 4 | 96 | | 0.207449 |
| 3 1 | 4 4 | 97 | | -0.209053 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 25 4 3 | 114 137 | 26770 | -0.121189 |
| 3 1 1 1 | 24 25 4 3 | 117 137 | 26773 | -0.119906 |
| 3 1 1 1 | 6 27 1 3 | 6 139 | 27054 | -0.084565 |
| 3 1 1 1 | 7 27 1 3 | 7 139 | 27055 | 0.098635 |
| 3 1 1 1 | 8 27 1 3 | 8 139 | 27056 | 0.188876 |
| 3 1 1 1 | 11 27 1 3 | 11 139 | 27059 | 0.178863 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.181671
Printed all double excitations greater than 0.083640
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.144527
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.144712 3.937811
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.144712
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.144712 3.937801
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -105.320496175582022
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9378 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.6665 %
Double Excitation Contribution : 17.3335 %
||T1||/||T2|| : 2.1838
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 | | 0.763863 |
| 3 1 | 2 4 | 95 | | 0.472127 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 25 4 3 | 111 137 | 26767 | -0.095701 |
| 3 1 1 1 | 19 25 4 3 | 112 137 | 26768 | -0.093647 |
| 3 1 1 1 | 20 25 4 3 | 113 137 | 26769 | 0.113193 |
| 3 1 1 1 | 21 25 4 3 | 114 137 | 26770 | 0.197844 |
| 3 1 1 1 | 24 25 4 3 | 117 137 | 26773 | 0.188645 |
| 3 1 1 1 | 8 27 1 3 | 8 139 | 27056 | 0.124117 |
| 3 1 1 1 | 11 27 1 3 | 11 139 | 27059 | 0.113796 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.181842
Printed all double excitations greater than 0.083267
*******************************************************************************
--------------------------
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= 0.250621
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1382827419 3.7628648198
2 0.2160092910 5.8779118091
3 0.2429637448 6.6113798096
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -105.326924950862363
@@ 3 2 -105.249198401821289
@@ 3 3 -105.222243947946154
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7629 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2347 %
Double Excitation Contribution (+/-): 0.0637 % / 3.7016 %
||T1||/||T2|| : 5.0555
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 | | 0.772851 |
| 3 1 | 2 4 | 95 | | 0.557708 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.044432 |
| 3 1 1 1 | 19 25 4 3 | 112 137 | (-) 26768 | 0.043254 |
| 3 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.052816 |
| 3 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | -0.090512 |
| 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.088038 |
| 3 1 1 1 | 8 27 1 3 | 8 139 | (-) 27056 | -0.054314 |
| 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | -0.053095 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.196199
Printed all double excitations greater than 0.038809
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8779 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7877 %
Double Excitation Contribution (+/-): 0.0568 % / 4.1555 %
||T1||/||T2|| : 4.7686
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 | | -0.568333 |
| 3 1 | 2 4 | 95 | | 0.685888 |
| 3 1 | 3 4 | 96 | | 0.273955 |
| 3 1 | 4 4 | 97 | | -0.282119 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | 0.046944 |
| 3 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | 0.081672 |
| 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.080167 |
| 3 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | -0.041960 |
| 3 1 1 1 | 8 27 1 3 | 8 139 | (-) 27056 | -0.072037 |
| 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | -0.068196 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.195742
Printed all double excitations greater than 0.041048
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.6114 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7582 %
Double Excitation Contribution (+/-): 0.0694 % / 4.1724 %
||T1||/||T2|| : 4.7513
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 4 | 95 | | -0.342552 |
| 3 1 | 3 4 | 96 | | 0.898652 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 28 4 3 | 95 140 | (-) 27339 | 0.053834 |
| 3 1 1 1 | 3 28 4 3 | 96 140 | (-) 27340 | 0.050308 |
| 3 1 1 1 | 4 28 4 3 | 97 140 | (-) 27341 | -0.064190 |
| 3 1 1 1 | 5 28 4 3 | 98 140 | (-) 27342 | -0.107549 |
| 3 1 1 1 | 8 28 4 3 | 101 140 | (-) 27345 | -0.104635 |
| 3 1 1 1 | 14 28 4 3 | 107 140 | (-) 27351 | -0.044557 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.195712
Printed all double excitations greater than 0.041191
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= 0.242964
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.138284 3.762895
2 0.216010 5.877933
3 0.242965 6.611406
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -105.222242980701424
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7629 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2347 %
Double Excitation Contribution (+/-): 0.0637 % / 3.7016 %
||T1||/||T2|| : 5.0555
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 | | 0.772859 |
| 3 1 | 2 4 | 95 | | 0.557699 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.044433 |
| 3 1 1 1 | 19 25 4 3 | 112 137 | (-) 26768 | 0.043255 |
| 3 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.052817 |
| 3 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | -0.090513 |
| 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.088039 |
| 3 1 1 1 | 8 27 1 3 | 8 139 | (-) 27056 | -0.054313 |
| 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | -0.053094 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.196199
Printed all double excitations greater than 0.038809
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8779 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7877 %
Double Excitation Contribution (+/-): 0.0568 % / 4.1555 %
||T1||/||T2|| : 4.7687
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 | | -0.568318 |
| 3 1 | 2 4 | 95 | | 0.685895 |
| 3 1 | 3 4 | 96 | | 0.273964 |
| 3 1 | 4 4 | 97 | | -0.282122 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | 0.046943 |
| 3 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | 0.081670 |
| 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.080165 |
| 3 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | -0.041960 |
| 3 1 1 1 | 8 27 1 3 | 8 139 | (-) 27056 | -0.072038 |
| 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | -0.068196 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.195742
Printed all double excitations greater than 0.041048
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.6114 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7582 %
Double Excitation Contribution (+/-): 0.0694 % / 4.1724 %
||T1||/||T2|| : 4.7513
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 4 | 95 | | -0.342552 |
| 3 1 | 3 4 | 96 | | 0.898652 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 28 4 3 | 95 140 | (-) 27339 | 0.053834 |
| 3 1 1 1 | 3 28 4 3 | 96 140 | (-) 27340 | 0.050308 |
| 3 1 1 1 | 4 28 4 3 | 97 140 | (-) 27341 | -0.064190 |
| 3 1 1 1 | 5 28 4 3 | 98 140 | (-) 27342 | -0.107549 |
| 3 1 1 1 | 8 28 4 3 | 101 140 | (-) 27345 | -0.104635 |
| 3 1 1 1 | 14 28 4 3 | 107 140 | (-) 27351 | -0.044557 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.195712
Printed all double excitations greater than 0.041191
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= 0.216010
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.138336 3.764312
2 0.216065 5.879441
Converged root to diff. -0.000055 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -105.249142206599075
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7643 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2427 %
Double Excitation Contribution (+/-): 0.0635 % / 3.6938 %
||T1||/||T2|| : 5.0611
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 | | 0.772829 |
| 3 1 | 2 4 | 95 | | 0.557796 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.044341 |
| 3 1 1 1 | 19 25 4 3 | 112 137 | (-) 26768 | 0.043194 |
| 3 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.052718 |
| 3 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | -0.090404 |
| 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.087955 |
| 3 1 1 1 | 8 27 1 3 | 8 139 | (-) 27056 | -0.054275 |
| 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | -0.053060 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.196207
Printed all double excitations greater than 0.038767
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8794 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7961 %
Double Excitation Contribution (+/-): 0.0566 % / 4.1473 %
||T1||/||T2|| : 4.7736
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 | | -0.568483 |
| 3 1 | 2 4 | 95 | | 0.685852 |
| 3 1 | 3 4 | 96 | | 0.273953 |
| 3 1 | 4 4 | 97 | | -0.282060 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | 0.046868 |
| 3 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | 0.081585 |
| 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.080107 |
| 3 1 1 1 | 7 27 1 3 | 7 139 | (-) 27055 | -0.041896 |
| 3 1 1 1 | 8 27 1 3 | 8 139 | (-) 27056 | -0.071964 |
| 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | -0.068137 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.195751
Printed all double excitations greater than 0.041007
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.138336
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.138486 3.768409
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.138486
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.138486 3.768409
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -105.326721222721147
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7684 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2725 %
Double Excitation Contribution (+/-): 0.0634 % / 3.6642 %
||T1||/||T2|| : 5.0821
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 | | 0.772919 |
| 3 1 | 2 4 | 95 | | 0.557867 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.044111 |
| 3 1 1 1 | 19 25 4 3 | 112 137 | (-) 26768 | 0.043031 |
| 3 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.052444 |
| 3 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | -0.090037 |
| 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | -0.087584 |
| 3 1 1 1 | 8 27 1 3 | 8 139 | (-) 27056 | -0.054032 |
| 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | -0.052830 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.196237
Printed all double excitations greater than 0.038614
*******************************************************************************
--------------------------
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= 0.529078
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2441406670 6.6434054922
2 0.4529903544 12.3264945767
3 0.4860220404 13.2253324745
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -105.221067025731017
@@ 4 2 -105.012217338386250
@@ 4 3 -104.979185652422530
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6434 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.4231 %
Double Excitation Contribution : 16.5769 %
||T1||/||T2|| : 2.2433
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 | | 0.900868 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 55 3 2 | 37 111 | 52313 | -0.110388 |
| 4 1 1 1 | 6 55 3 2 | 38 111 | 52314 | -0.107541 |
| 4 1 1 1 | 7 55 3 2 | 39 111 | 52315 | 0.131157 |
| 4 1 1 1 | 8 55 3 2 | 40 111 | 52316 | 0.227561 |
| 4 1 1 1 | 11 55 3 2 | 43 111 | 52319 | 0.217627 |
| 4 1 1 1 | 1 55 4 2 | 49 111 | 52325 | 0.089863 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.182672
Printed all double excitations greater than 0.081430
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3265 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.3522 %
Double Excitation Contribution : 83.6478 %
||T1||/||T2|| : 0.4421
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 | | -0.173933 |
| 4 1 | 2 4 | 50 | | -0.355048 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 94 94 | 18322 | -0.199265 |
| 3 2 1 1 | 2 1 4 4 | 95 94 | 18323 | -0.259811 |
| 3 2 1 1 | 1 2 4 4 | 94 95 | 18518 | -0.259811 |
| 3 2 1 1 | 2 2 4 4 | 95 95 | 18519 | -0.322333 |
| 3 2 1 1 | 4 2 4 4 | 97 95 | 18521 | 0.185086 |
| 3 2 1 1 | 2 4 4 4 | 95 97 | 18911 | 0.185086 |
| 4 1 1 1 | 8 55 3 2 | 40 111 | 52316 | 0.380979 |
| 4 1 1 1 | 11 55 3 2 | 43 111 | 52319 | 0.351239 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8786
Printed all single excitations greater than 0.080876
Printed all double excitations greater than 0.182918
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.2253 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.9637 %
Double Excitation Contribution : 26.0363 %
||T1||/||T2|| : 1.6855
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 | | 0.217668 |
| 4 1 | 2 4 | 50 | | -0.820731 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 94 94 | 18322 | 0.107899 |
| 3 2 1 1 | 2 1 4 4 | 95 94 | 18323 | 0.118824 |
| 3 2 1 1 | 1 2 4 4 | 94 95 | 18518 | 0.118824 |
| 3 2 1 1 | 2 2 4 4 | 95 95 | 18519 | 0.103258 |
| 4 1 1 1 | 8 55 3 2 | 40 111 | 52316 | -0.117017 |
| 4 1 1 1 | 11 55 3 2 | 43 111 | 52319 | -0.106342 |
| 3 1 2 1 | 7 1 1 3 | 71 113 | 52599 | 0.106849 |
| 3 1 2 1 | 8 1 1 3 | 72 113 | 52600 | 0.102370 |
| 3 1 2 1 | 9 1 1 3 | 73 113 | 52601 | -0.128127 |
| 3 1 2 1 | 10 1 1 3 | 74 113 | 52602 | -0.220056 |
| 3 1 2 1 | 13 1 1 3 | 77 113 | 52605 | -0.205345 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.172004
Printed all double excitations greater than 0.102052
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= 0.486022
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244247 6.646290
2 0.453767 12.347620
3 0.486242 13.231323
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= 0.486242
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244246 6.646277
2 0.453763 12.347515
3 0.486241 13.231294
Converged root to diff. 0.000001 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -104.978966566124413
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6463 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.4807 %
Double Excitation Contribution : 16.5193 %
||T1||/||T2|| : 2.2480
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 | | 0.901186 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 55 3 2 | 37 111 | 52313 | -0.110096 |
| 4 1 1 1 | 6 55 3 2 | 38 111 | 52314 | -0.107347 |
| 4 1 1 1 | 7 55 3 2 | 39 111 | 52315 | 0.130836 |
| 4 1 1 1 | 8 55 3 2 | 40 111 | 52316 | 0.227171 |
| 4 1 1 1 | 11 55 3 2 | 43 111 | 52319 | 0.217267 |
| 4 1 1 1 | 1 55 4 2 | 49 111 | 52325 | 0.089782 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.182736
Printed all double excitations greater than 0.081288
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3475 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.8257 %
Double Excitation Contribution : 83.1743 %
||T1||/||T2|| : 0.4498
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 | | -0.172609 |
| 4 1 | 2 4 | 50 | | -0.362050 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 94 94 | 18322 | -0.197248 |
| 3 2 1 1 | 2 1 4 4 | 95 94 | 18323 | -0.257749 |
| 3 2 1 1 | 1 2 4 4 | 94 95 | 18518 | -0.257749 |
| 3 2 1 1 | 2 2 4 4 | 95 95 | 18519 | -0.320665 |
| 3 2 1 1 | 4 2 4 4 | 97 95 | 18521 | 0.184658 |
| 3 2 1 1 | 2 4 4 4 | 95 97 | 18911 | 0.184658 |
| 4 1 1 1 | 8 55 3 2 | 40 111 | 52316 | 0.381086 |
| 4 1 1 1 | 11 55 3 2 | 43 111 | 52319 | 0.351836 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8790
Printed all single excitations greater than 0.082038
Printed all double excitations greater than 0.182400
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.2313 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.5433 %
Double Excitation Contribution : 26.4567 %
||T1||/||T2|| : 1.6673
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 | | 0.219569 |
| 4 1 | 2 4 | 50 | | -0.817755 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 94 94 | 18322 | 0.108395 |
| 3 2 1 1 | 2 1 4 4 | 95 94 | 18323 | 0.120012 |
| 3 2 1 1 | 1 2 4 4 | 94 95 | 18518 | 0.120012 |
| 3 2 1 1 | 2 2 4 4 | 95 95 | 18519 | 0.105578 |
| 4 1 1 1 | 8 55 3 2 | 40 111 | 52316 | -0.121077 |
| 4 1 1 1 | 11 55 3 2 | 43 111 | 52319 | -0.110423 |
| 3 1 2 1 | 7 1 1 3 | 71 113 | 52599 | 0.106400 |
| 3 1 2 1 | 9 1 1 3 | 73 113 | 52601 | -0.127640 |
| 3 1 2 1 | 10 1 1 3 | 74 113 | 52602 | -0.220116 |
| 3 1 2 1 | 13 1 1 3 | 77 113 | 52605 | -0.205344 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9559
Printed all single excitations greater than 0.171515
Printed all double excitations greater than 0.102872
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= 0.453763
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244325 6.648408
2 0.454328 12.362901
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= 0.454328
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244323 6.648375
2 0.454319 12.362638
Converged root to diff. 0.000010 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -105.010889083866843
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6484 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.5231 %
Double Excitation Contribution : 16.4769 %
||T1||/||T2|| : 2.2515
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 | | 0.901420 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 55 3 2 | 37 111 | 52313 | -0.109874 |
| 4 1 1 1 | 6 55 3 2 | 38 111 | 52314 | -0.107206 |
| 4 1 1 1 | 7 55 3 2 | 39 111 | 52315 | 0.130585 |
| 4 1 1 1 | 8 55 3 2 | 40 111 | 52316 | 0.226890 |
| 4 1 1 1 | 11 55 3 2 | 43 111 | 52319 | 0.217002 |
| 4 1 1 1 | 1 55 4 2 | 49 111 | 52325 | 0.089716 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.182782
Printed all double excitations greater than 0.081183
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3626 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 17.1884 %
Double Excitation Contribution : 82.8116 %
||T1||/||T2|| : 0.4556
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 | | -0.171642 |
| 4 1 | 2 4 | 50 | | -0.367374 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 94 94 | 18322 | -0.195772 |
| 3 2 1 1 | 2 1 4 4 | 95 94 | 18323 | -0.256223 |
| 3 2 1 1 | 1 2 4 4 | 94 95 | 18518 | -0.256223 |
| 3 2 1 1 | 2 2 4 4 | 95 95 | 18519 | -0.319350 |
| 3 2 1 1 | 4 2 4 4 | 97 95 | 18521 | 0.184266 |
| 3 2 1 1 | 2 4 4 4 | 95 97 | 18911 | 0.184266 |
| 4 1 1 1 | 8 55 3 2 | 40 111 | 52316 | 0.381175 |
| 4 1 1 1 | 11 55 3 2 | 43 111 | 52319 | 0.352257 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8794
Printed all single excitations greater than 0.082918
Printed all double excitations greater than 0.182002
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.244323
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244807 6.661526
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.244807
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244806 6.661500
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -105.220402054818521
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6615 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.7758 %
Double Excitation Contribution : 16.2242 %
||T1||/||T2|| : 2.2724
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 | | 0.902815 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 55 3 2 | 37 111 | 52313 | -0.108610 |
| 4 1 1 1 | 6 55 3 2 | 38 111 | 52314 | -0.106392 |
| 4 1 1 1 | 7 55 3 2 | 39 111 | 52315 | 0.129153 |
| 4 1 1 1 | 8 55 3 2 | 40 111 | 52316 | 0.225214 |
| 4 1 1 1 | 11 55 3 2 | 43 111 | 52319 | 0.215371 |
| 4 1 1 1 | 1 55 4 2 | 49 111 | 52325 | 0.089279 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.183058
Printed all double excitations greater than 0.080558
*******************************************************************************
--------------------------
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= 0.528676
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2442100276 6.6452928888
2 0.4736298625 12.8881241618
3 0.4920123862 13.3883380768
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -105.220997665179553
@@ 4 2 -104.991577830274593
@@ 4 3 -104.973195306580322
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6453 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4601 %
Double Excitation Contribution (+/-): 0.0635 % / 4.4764 %
||T1||/||T2|| : 4.5855
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 | | 0.963068 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 55 3 2 | 37 111 | (-) 52313 | 0.057883 |
| 4 1 1 1 | 6 55 3 2 | 38 111 | (-) 52314 | 0.056485 |
| 4 1 1 1 | 7 55 3 2 | 39 111 | (-) 52315 | -0.068608 |
| 4 1 1 1 | 8 55 3 2 | 40 111 | (-) 52316 | -0.119048 |
| 4 1 1 1 | 11 55 3 2 | 43 111 | (-) 52319 | -0.114958 |
| 4 1 1 1 | 1 55 4 2 | 49 111 | (-) 52325 | -0.047905 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.195407
Printed all double excitations greater than 0.042614
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8881 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.4094 %
Double Excitation Contribution (+/-): 0.1827 % / 17.4079 %
||T1||/||T2|| : 2.1645
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 | | -0.204590 |
| 4 1 | 2 4 | 50 | | -0.876007 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 6 55 3 2 | 38 111 | (-) 52314 | 0.092025 |
| 4 1 1 1 | 8 55 3 2 | 40 111 | (-) 52316 | -0.250037 |
| 4 1 1 1 | 11 55 3 2 | 43 111 | (-) 52319 | -0.238561 |
| 4 1 1 1 | 12 55 3 2 | 44 111 | (-) 52320 | 0.090623 |
| 4 1 1 1 | 1 55 4 2 | 49 111 | (-) 52325 | -0.086272 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.181559
Printed all double excitations greater than 0.083882
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3883 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.1716 %
Double Excitation Contribution (+/-): 0.2279 % / 22.6005 %
||T1||/||T2|| : 1.8386
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 | | 0.477939 |
| 4 1 | 2 4 | 50 | | -0.687041 |
| 4 1 | 3 4 | 51 | | 0.252930 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 8 55 3 2 | 40 111 | (-) 52316 | 0.249119 |
| 4 1 1 1 | 11 55 3 2 | 43 111 | (-) 52319 | 0.232829 |
| 4 1 1 1 | 12 55 3 2 | 44 111 | (-) 52320 | -0.100360 |
| 3 1 2 1 | 10 1 1 3 | 74 113 | (-) 52602 | 0.139586 |
| 3 1 2 1 | 13 1 1 3 | 77 113 | (-) 52605 | 0.121767 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9618
Printed all single excitations greater than 0.175695
Printed all double excitations greater than 0.095558
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= 0.492012
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244292 6.647530
2 0.473897 12.895400
3 0.492345 13.397394
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= 0.492345
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244292 6.647519
2 0.473895 12.895348
3 0.492343 13.397326
Converged root to diff. 0.000002 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -104.972864990095005
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6475 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4767 %
Double Excitation Contribution (+/-): 0.0633 % / 4.4600 %
||T1||/||T2|| : 4.5943
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 | | 0.963152 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 55 3 2 | 37 111 | (-) 52313 | 0.057735 |
| 4 1 1 1 | 6 55 3 2 | 38 111 | (-) 52314 | 0.056381 |
| 4 1 1 1 | 7 55 3 2 | 39 111 | (-) 52315 | -0.068449 |
| 4 1 1 1 | 8 55 3 2 | 40 111 | (-) 52316 | -0.118825 |
| 4 1 1 1 | 11 55 3 2 | 43 111 | (-) 52319 | -0.114750 |
| 4 1 1 1 | 1 55 4 2 | 49 111 | (-) 52325 | -0.047847 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.195424
Printed all double excitations greater than 0.042536
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8953 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.9095 %
Double Excitation Contribution (+/-): 0.1788 % / 16.9117 %
||T1||/||T2|| : 2.2025
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 | | -0.197752 |
| 4 1 | 2 4 | 50 | | -0.880329 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 6 55 3 2 | 38 111 | (-) 52314 | 0.090586 |
| 4 1 1 1 | 8 55 3 2 | 40 111 | (-) 52316 | -0.245974 |
| 4 1 1 1 | 11 55 3 2 | 43 111 | (-) 52319 | -0.234912 |
| 4 1 1 1 | 12 55 3 2 | 44 111 | (-) 52320 | 0.089040 |
| 4 1 1 1 | 1 55 4 2 | 49 111 | (-) 52325 | -0.085134 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.182109
Printed all double excitations greater than 0.082681
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3973 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.6276 %
Double Excitation Contribution (+/-): 0.2318 % / 23.1406 %
||T1||/||T2|| : 1.8107
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 | | 0.482002 |
| 4 1 | 2 4 | 50 | | -0.679056 |
| 4 1 | 3 4 | 51 | | 0.256324 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 8 55 3 2 | 40 111 | (-) 52316 | 0.253060 |
| 4 1 1 1 | 11 55 3 2 | 43 111 | (-) 52319 | 0.236787 |
| 4 1 1 1 | 12 55 3 2 | 44 111 | (-) 52320 | -0.101824 |
| 3 1 2 1 | 10 1 1 3 | 74 113 | (-) 52602 | 0.139577 |
| 3 1 2 1 | 13 1 1 3 | 77 113 | (-) 52605 | 0.121663 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9612
Printed all single excitations greater than 0.175074
Printed all double excitations greater than 0.096690
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= 0.473895
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244332 6.648623
2 0.474024 12.898842
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= 0.474024
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244332 6.648622
2 0.474023 12.898832
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -104.991184331781710
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6486 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4855 %
Double Excitation Contribution (+/-): 0.0632 % / 4.4513 %
||T1||/||T2|| : 4.5990
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 | | 0.963195 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 55 3 2 | 37 111 | (-) 52313 | 0.057651 |
| 4 1 1 1 | 6 55 3 2 | 38 111 | (-) 52314 | 0.056316 |
| 4 1 1 1 | 7 55 3 2 | 39 111 | (-) 52315 | -0.068350 |
| 4 1 1 1 | 8 55 3 2 | 40 111 | (-) 52316 | -0.118704 |
| 4 1 1 1 | 11 55 3 2 | 43 111 | (-) 52319 | -0.114653 |
| 4 1 1 1 | 1 55 4 2 | 49 111 | (-) 52325 | -0.047823 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.195433
Printed all double excitations greater than 0.042495
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8988 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.1572 %
Double Excitation Contribution (+/-): 0.1768 % / 16.6659 %
||T1||/||T2|| : 2.2220
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 | | -0.194317 |
| 4 1 | 2 4 | 50 | | -0.882455 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 6 55 3 2 | 38 111 | (-) 52314 | 0.089863 |
| 4 1 1 1 | 8 55 3 2 | 40 111 | (-) 52316 | -0.243925 |
| 4 1 1 1 | 11 55 3 2 | 43 111 | (-) 52319 | -0.233074 |
| 4 1 1 1 | 12 55 3 2 | 44 111 | (-) 52320 | 0.088254 |
| 4 1 1 1 | 1 55 4 2 | 49 111 | (-) 52325 | -0.084559 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.182381
Printed all double excitations greater than 0.082080
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.244332
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244814 6.661724
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.244814
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244814 6.661723
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -105.220393856216774
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6617 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5814 %
Double Excitation Contribution (+/-): 0.0623 % / 4.3564 %
||T1||/||T2|| : 4.6510
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 | | 0.963673 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 55 3 2 | 37 111 | (-) 52313 | 0.056769 |
| 4 1 1 1 | 6 55 3 2 | 38 111 | (-) 52314 | 0.055711 |
| 4 1 1 1 | 7 55 3 2 | 39 111 | (-) 52315 | -0.067337 |
| 4 1 1 1 | 8 55 3 2 | 40 111 | (-) 52316 | -0.117433 |
| 4 1 1 1 | 11 55 3 2 | 43 111 | (-) 52319 | -0.113461 |
| 4 1 1 1 | 1 55 4 2 | 49 111 | (-) 52325 | -0.047492 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.195531
Printed all double excitations greater than 0.042041
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -105.0533742769
Total MP2 energy: -105.4424152719
Total CC2 energy: -105.4499899012
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1535594 | 4.17856 | 33702.396 | 93.01 |
| ^1A1 | 2 | 0.1718645 | 4.67667 | 37719.905 | 94.85 |
| ^1A1 | 3 | 0.1992067 | 5.42069 | 43720.825 | 93.78 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.0689382 | 1.87590 | 15130.188 | 99.60 |
| ^3A1 | 2 | 0.1406910 | 3.82840 | 30878.094 | 98.77 |
| ^3A1 | 3 | 0.1963999 | 5.34431 | 43104.804 | 98.12 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1565899 | 4.26103 | 34367.499 | 92.47 |
| ^1B1 | 2 | 0.2330327 | 6.34114 | 51144.757 | 92.39 |
| ^1B1 | 3 | 0.2568933 | 6.99042 | 56381.560 | 92.84 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1481726 | 4.03198 | 32520.121 | 98.65 |
| ^3B1 | 2 | 0.2240875 | 6.09773 | 49181.512 | 98.13 |
| ^3B1 | 3 | 0.2546462 | 6.92928 | 55888.387 | 98.48 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1565899 | 4.26103 | 34367.499 | 92.47 |
| ^1B2 | 2 | 0.2330327 | 6.34114 | 51144.757 | 92.39 |
| ^1B2 | 3 | 0.2568933 | 6.99042 | 56381.560 | 92.84 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1481726 | 4.03198 | 32520.121 | 98.65 |
| ^3B2 | 2 | 0.2240875 | 6.09773 | 49181.512 | 98.13 |
| ^3B2 | 3 | 0.2546462 | 6.92928 | 55888.387 | 98.48 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2559650 | 6.96516 | 56177.830 | 92.99 |
| ^1A2 | 2 | 0.4920113 | 13.38831 | 107983.998 | 93.91 |
| ^1A2 | 3 | 0.5367362 | 14.60534 | 117799.979 | 92.32 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2575716 | 7.00888 | 56530.442 | 98.45 |
| ^3A2 | 2 | 0.4920516 | 13.38941 | 107992.852 | 98.64 |
| ^3A2 | 3 | 0.5397378 | 14.68701 | 118458.750 | 98.56 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -105.2964304843
2 ^1A1 -105.2781253681
3 ^1A1 -105.2507831617
1 ^3A1 -105.3810516912
2 ^3A1 -105.3092989511
3 ^3A1 -105.2535899616
1 ^1B1 -105.2934000506
2 ^1B1 -105.2169572408
3 ^1B1 -105.1930966098
1 ^3B1 -105.3018173281
2 ^3B1 -105.2259024412
3 ^3B1 -105.1953436713
1 ^1B2 -105.2934000506
2 ^1B2 -105.2169572408
3 ^1B2 -105.1930966098
1 ^3B2 -105.3018173281
2 ^3B2 -105.2259024412
3 ^3B2 -105.1953436713
1 ^1A2 -105.1940248736
2 ^1A2 -104.9579786015
3 ^1A2 -104.9132536982
1 ^3A2 -105.1924182513
2 ^3A2 -104.9579382592
3 ^3A2 -104.9102521174
Total SCF energy: -105.0533742769
Total RSTAR energy: -105.4499899012
Total CCSD energy: -105.4527383110
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1535996 | 4.17966 | 33711.219 | 89.79 |
| ^1A1 | 2 | 0.1711965 | 4.65849 | 37573.290 | 91.28 |
| ^1A1 | 3 | 0.1988740 | 5.41164 | 43647.808 | 90.93 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.0674218 | 1.83464 | 14797.375 | 99.54 |
| ^3A1 | 2 | 0.1390404 | 3.78348 | 30515.835 | 98.09 |
| ^3A1 | 3 | 0.1935055 | 5.26555 | 42469.552 | 96.97 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1542287 | 4.19678 | 33849.276 | 88.38 |
| ^1B1 | 2 | 0.2314712 | 6.29865 | 50802.053 | 88.45 |
| ^1B1 | 3 | 0.2540353 | 6.91265 | 55754.299 | 88.83 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1448781 | 3.94233 | 31797.071 | 97.73 |
| ^3B1 | 2 | 0.2235800 | 6.08392 | 49070.138 | 97.34 |
| ^3B1 | 3 | 0.2506206 | 6.81973 | 55004.860 | 97.37 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1542287 | 4.19678 | 33849.276 | 88.38 |
| ^1B2 | 2 | 0.2314712 | 6.29865 | 50802.053 | 88.45 |
| ^1B2 | 3 | 0.2540353 | 6.91265 | 55754.299 | 88.83 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1448781 | 3.94233 | 31797.071 | 97.73 |
| ^3B2 | 2 | 0.2235800 | 6.08392 | 49070.138 | 97.34 |
| ^3B2 | 3 | 0.2506206 | 6.81973 | 55004.860 | 97.37 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2535900 | 6.90054 | 55656.576 | 89.13 |
| ^1A2 | 2 | 0.4864355 | 13.23658 | 106760.251 | 84.35 |
| ^1A2 | 3 | 0.5290782 | 14.39695 | 116119.243 | 70.93 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2527395 | 6.87739 | 55469.917 | 97.25 |
| ^3A2 | 2 | 0.4870742 | 13.25396 | 106900.432 | 97.07 |
| ^3A2 | 3 | 0.5286756 | 14.38600 | 116030.886 | 93.97 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -105.2991386944
2 ^1A1 -105.2815418019
3 ^1A1 -105.2538642621
1 ^3A1 -105.3853165072
2 ^3A1 -105.3136979357
3 ^3A1 -105.2592327917
1 ^1B1 -105.2985096597
2 ^1B1 -105.2212671229
3 ^1B1 -105.1987030307
1 ^3B1 -105.3078601946
2 ^3B1 -105.2291583084
3 ^3B1 -105.2021177259
1 ^1B2 -105.2985096597
2 ^1B2 -105.2212671229
3 ^1B2 -105.1987030307
1 ^3B2 -105.3078601946
2 ^3B2 -105.2291583084
3 ^3B2 -105.2021177259
1 ^1A2 -105.1991482896
2 ^1A2 -104.9663028095
3 ^1A2 -104.9236601044
1 ^3A2 -105.1999987711
2 ^3A2 -104.9656640984
3 ^3A2 -104.9240626914
Total SCF energy: -105.0533742769
Total RSTAR energy: -105.4527383110
Total CC3 energy: -105.4652076928
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1441108 | 3.92145 | 31628.663 | 84.56 |
| ^1A1 | 2 | 0.1612098 | 4.38674 | 35381.464 | 86.08 |
| ^1A1 | 3 | 0.1918882 | 5.22154 | 42114.582 | 87.74 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.0697311 | 1.89748 | 15304.208 | 99.43 |
| ^3A1 | 2 | 0.1338008 | 3.64090 | 29365.877 | 96.87 |
| ^3A1 | 3 | 0.1846581 | 5.02480 | 40527.777 | 95.15 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1447115 | 3.93780 | 31760.507 | 82.67 |
| ^1B1 | 2 | 0.2220474 | 6.04222 | 48733.779 | 82.51 |
| ^1B1 | 3 | 0.2450156 | 6.66721 | 53774.714 | 83.55 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1384865 | 3.76841 | 30394.267 | 96.27 |
| ^3B1 | 2 | 0.2160655 | 5.87944 | 47420.892 | 95.80 |
| ^3B1 | 3 | 0.2429647 | 6.61141 | 53324.590 | 95.76 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1447115 | 3.93780 | 31760.507 | 82.67 |
| ^1B2 | 2 | 0.2220474 | 6.04222 | 48733.779 | 82.51 |
| ^1B2 | 3 | 0.2450156 | 6.66721 | 53774.714 | 83.55 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1384865 | 3.76841 | 30394.267 | 96.27 |
| ^3B2 | 2 | 0.2160655 | 5.87944 | 47420.892 | 95.80 |
| ^3B2 | 3 | 0.2429647 | 6.61141 | 53324.590 | 95.76 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2448056 | 6.66150 | 53728.627 | 83.78 |
| ^1A2 | 2 | 0.4543186 | 12.36264 | 99711.408 | 17.19 |
| ^1A2 | 3 | 0.4862411 | 13.23129 | 106717.591 | 73.54 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2448138 | 6.66172 | 53730.426 | 95.58 |
| ^3A2 | 2 | 0.4740234 | 12.89883 | 104036.101 | 83.16 |
| ^3A2 | 3 | 0.4923427 | 13.39733 | 108056.732 | 76.63 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -105.3210968996
2 ^1A1 -105.3039978813
3 ^1A1 -105.2733195379
1 ^3A1 -105.3954765880
2 ^3A1 -105.3314069121
3 ^3A1 -105.2805495507
1 ^1B1 -105.3204961756
2 ^1B1 -105.2431602541
3 ^1B1 -105.2201920652
1 ^3B1 -105.3267212227
2 ^3B1 -105.2491422066
3 ^3B1 -105.2222429807
1 ^1B2 -105.3204961756
2 ^1B2 -105.2431602541
3 ^1B2 -105.2201920652
1 ^3B2 -105.3267212227
2 ^3B2 -105.2491422066
3 ^3B2 -105.2222429807
1 ^1A2 -105.2204020548
2 ^1A2 -105.0108890839
3 ^1A2 -104.9789665661
1 ^3A2 -105.2203938562
2 ^3A2 -104.9911843318
3 ^3A2 -104.9728649901
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 59440.424 15383.459
Date and time (Linux) : Thu Jan 23 11:47:52 2020
Host name : nazare065.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 16 hours 30 minutes 49 seconds
Total wall time used in DALTON: 4 hours 16 minutes 26 seconds
Date and time (Linux) : Thu Jan 23 11:47:52 2020
Host name : nazare065.cluster
Reference in New Issue Copy Permalink