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BSE-PES/Data/diatomics/LIF/QZ-FC/lif_lif-11.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Jan 22 21:02:36 2020
Host name : nazare087.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/LIF/QZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
2 0
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVQZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=3.0 Atoms=1
Li 0.0000000 0.0000000000 0.000
Charge=9.0 Atoms=1
F 0.00000000 0.0000000000 1.100
*******************************************************************
*********** 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 0.29666658 Isotope 1
3 : 0.00000000 0.00000000 -0.80333342 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 -0.8033334182
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.2966665818
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 : 0.582095 0.000000
Max interatomic separation is 0.5821 Angstrom ( 1.1000 Bohr)
between atoms 2 and 1, "F " and "Li ".
Min YX interatomic separation is 0.5821 Angstrom ( 1.1000 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 0.582095
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 1.736124 0.000000 1.000000 0.000000
IC 1.736124 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 291096.19 MHz ( 9.709924 cm-1)
@ Nuclear repulsion energy : 24.545454545455 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 0.25999898 0.66085145 2.20436317
Time used in DERHAM is 0.12 seconds
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 11673137 ( 24.0% )
HERMIT - Megabytes written: 133.668
Time used in TWOINT is 4.52 seconds
Total CPU time used in HERMIT: 4.84 seconds
Total wall time used in HERMIT: 1.23 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
-26.401742 -3.237218 -1.210210 -0.357894 -0.176095
-0.106042
Huckel EWMO eigenvalues for symmetry : 2
-0.748369 -0.111631
Huckel EWMO eigenvalues for symmetry : 3
-0.748369 -0.111631
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Jan 22 21:02:37 2020
Host name : nazare087.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
-Implicit frozen core calculation
-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 1.24 seconds
WALL time used in FORMSUP is 0.65 seconds
@ 1 -102.791735178 7.16D+00 -1.03D+02 4 1 1 0
Virial theorem: -V/T = 1.882021
@ MULPOP Li 1.02; F -1.02;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -104.106043868 1.66D+00 -1.31D+00 4 1 1 0
Virial theorem: -V/T = 1.948421
@ MULPOP Li -0.73; F 0.73;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -104.297955418 5.17D-01 -1.92D-01 4 1 1 0
Virial theorem: -V/T = 1.944957
@ MULPOP Li -1.46; F 1.46;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -104.399824209 7.19D-01 -1.02D-01 4 1 1 0
Info: SCF gradient has been lower than now,
therefore 1 old iterations are removed from DIIS.
Virial theorem: -V/T = 1.966328
@ MULPOP Li -1.85; F 1.85;
4 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 5 -104.547501953 4.09D-01 -1.48D-01 4 1 1 0
Virial theorem: -V/T = 1.958745
@ MULPOP Li -1.87; F 1.87;
5 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 6 -104.600765539 3.11D-01 -5.33D-02 4 1 1 0
Virial theorem: -V/T = 1.961997
@ MULPOP Li -1.87; F 1.87;
6 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 7 -104.643429891 2.74D-01 -4.27D-02 4 1 1 0
Virial theorem: -V/T = 1.954505
@ MULPOP Li -1.81; F 1.81;
7 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 8 -104.649712058 7.89D-02 -6.28D-03 4 1 1 0
Virial theorem: -V/T = 1.956691
@ MULPOP Li -1.85; F 1.85;
8 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 9 -104.651234010 2.47D-02 -1.52D-03 4 1 1 0
Virial theorem: -V/T = 1.956933
@ MULPOP Li -1.86; F 1.86;
-----------------------------------------------------------------------------
@ 10 -104.651349029 8.00D-03 -1.15D-04 4 1 1 0
Virial theorem: -V/T = 1.956284
@ MULPOP Li -1.85; F 1.85;
-----------------------------------------------------------------------------
@ 11 -104.651354591 1.71D-03 -5.56D-06 4 1 1 0
Virial theorem: -V/T = 1.956379
@ MULPOP Li -1.86; F 1.86;
-----------------------------------------------------------------------------
@ 12 -104.651354911 2.06D-04 -3.20D-07 4 1 1 0
Virial theorem: -V/T = 1.956392
@ MULPOP Li -1.86; F 1.86;
-----------------------------------------------------------------------------
@ 13 -104.651354917 1.88D-05 -6.31D-09 4 1 1 0
Virial theorem: -V/T = 1.956393
@ MULPOP Li -1.86; F 1.86;
-----------------------------------------------------------------------------
@ 14 -104.651354917 2.23D-06 -8.24D-11 4 1 1 0
Virial theorem: -V/T = 1.956393
@ MULPOP Li -1.86; F 1.86;
-----------------------------------------------------------------------------
@ 15 -104.651354917 3.36D-07 -1.11D-12 4 1 1 0
@ *** DIIS converged in 15 iterations !
@ Converged SCF energy, gradient: -104.651354917448 3.36D-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 -26.91173276 -3.91229842 -1.67768065 -0.25237178 0.01518155
0.04562008 0.08998243 0.13740170 0.16921393 0.17648721
0.26614690 0.29656305 0.39992293 0.43795259 0.47113295
0.49861174 0.56376785 0.65112272 0.81469419 0.92170690
0.92326045 1.14491946 1.15116454 1.24377867
2 B1 -1.28910806 0.03123290 0.10675322 0.17119438 0.30096743
0.42894008 0.48507565 0.49421099 0.65610863 0.92013378
1.05420318 1.21666934 1.24649164 1.33302181 1.34282530
1.71652614 2.19028824 2.44347143 3.64393565 4.10242085
4.47031090
3 B2 -1.28910806 0.03123290 0.10675322 0.17119438 0.30096743
0.42894008 0.48507565 0.49421099 0.65610863 0.92013378
1.05420318 1.21666934 1.24649164 1.33302181 1.34282530
1.71652614 2.19028824 2.44347143 3.64393565 4.10242085
4.47031090
4 A2 0.16921393 0.43795259 0.49861174 0.92326045 1.14491946
1.24377867 1.32965074 1.80690970 2.51309071 4.55506460
5.79209387 11.17036026 11.48320027 14.57705299 15.06684136
31.38729689
E(LUMO) : 0.01518155 au (symmetry 1)
- E(HOMO) : -0.25237178 au (symmetry 1)
------------------------------------------
gap : 0.26755333 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 3.145 1.133
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -104.651354917448
@ Nuclear repulsion: 24.545454545455
@ Electronic energy: -129.196809462903
@ Final gradient norm: 0.000000336162
Date and time (Linux) : Wed Jan 22 21:02:38 2020
Host name : nazare087.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 22Jan20 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :s 0.0098 -1.1616 -0.0885 0.0268 -0.0030 0.0687 -0.1135
2 Li :s 0.0200 -0.3789 0.3870 0.1018 0.0211 0.1656 -0.2703
3 Li :s -0.0116 -1.2825 -0.0789 -0.1478 -13.8253 26.2233 -21.7418
4 Li :s -0.0027 -1.1709 -0.0879 -0.1879 30.0395 -45.6202 56.5307
5 Li :s 0.0000 0.0373 0.0031 -0.0821 -3.5354 5.0919 -4.1755
6 Li :pz -0.0083 -0.3511 0.0152 0.4229 -0.0593 0.0600 0.1684
7 Li :pz 0.0060 0.1582 0.0072 0.0922 1.7381 1.0329 6.3746
8 Li :pz 0.0001 0.0014 -0.0014 0.0017 0.4000 0.5837 2.6994
9 Li :pz -0.0000 -0.0003 0.0003 -0.0027 -0.8867 -0.9371 -1.4226
10 Li :dxx -0.0002 0.0820 -0.0203 -0.0307 -0.0450 -0.0107 -0.2187
11 Li :dyy -0.0002 0.0820 -0.0203 -0.0307 -0.0450 -0.0107 -0.2187
12 Li :dzz -0.0019 0.0171 -0.0001 0.0373 0.0308 0.0903 0.3942
13 Li :dxx 0.0027 0.3239 0.0243 -0.0425 -0.6517 0.0602 -1.7181
14 Li :dyy 0.0027 0.3239 0.0243 -0.0425 -0.6517 0.0602 -1.7181
15 Li :dzz 0.0030 0.3689 0.0331 -0.0613 -0.4846 0.2111 -2.4901
16 Li :dxx 0.0005 0.1829 0.0132 -0.0287 -3.3310 5.0134 -6.7331
17 Li :dyy 0.0005 0.1829 0.0132 -0.0287 -3.3310 5.0134 -6.7331
18 Li :dzz 0.0005 0.1801 0.0134 -0.0328 -3.4481 4.8997 -6.4498
19 Li :fxxz -0.0008 -0.0204 -0.0060 0.0120 -0.1193 -0.0298 -0.3400
20 Li :fyyz -0.0008 -0.0204 -0.0060 0.0120 -0.1193 -0.0298 -0.3400
21 Li :fzzz -0.0013 -0.0351 0.0025 0.0243 -0.0961 0.0210 -0.2481
22 Li :fxxz -0.0004 -0.0105 0.0013 -0.0011 -0.1729 -0.1277 -0.6920
23 Li :fyyz -0.0004 -0.0105 0.0013 -0.0011 -0.1729 -0.1277 -0.6920
24 Li :fzzz -0.0004 -0.0087 0.0012 -0.0046 -0.1836 -0.1219 -0.6781
25 Li :g500 -0.0001 -0.0039 -0.0007 -0.0012 0.0111 -0.0007 0.0004
26 Li :g500 -0.0002 -0.0079 -0.0014 -0.0024 0.0221 -0.0013 0.0007
27 Li :g500 -0.0003 -0.0127 -0.0026 0.0019 0.0126 0.0006 0.0902
28 Li :g500 -0.0001 -0.0039 -0.0007 -0.0012 0.0111 -0.0007 0.0004
29 Li :g500 -0.0003 -0.0127 -0.0026 0.0019 0.0126 0.0006 0.0902
30 Li :g500 -0.0003 -0.0117 -0.0005 0.0049 0.0021 0.0099 0.1003
31 F :s -1.0016 0.0119 -0.0007 0.0050 -0.0021 -0.0016 -0.0073
32 F :s -0.0094 -0.4758 0.8664 0.3188 -0.0087 0.0659 -0.0815
33 F :s -0.0019 -0.0457 0.0091 0.0301 0.0114 0.0525 0.0793
34 F :s 0.0086 0.4125 0.0476 -0.0945 -0.2370 0.1107 -0.5055
35 F :s 0.0197 0.7369 0.2052 -0.3774 -1.0377 -1.2719 -5.8472
36 F :pz 0.0244 0.3942 0.4922 -0.3335 0.1010 -0.0685 -0.0996
37 F :pz -0.0130 -0.0018 0.0022 -0.0260 -0.0410 0.0449 -0.1281
38 F :pz -0.0149 -0.3846 -0.1950 0.1388 0.1908 -0.2212 0.6722
39 F :pz -0.0053 -0.1472 -0.1763 -0.0057 0.0942 -0.3129 0.3189
43 F :dxx -0.0014 0.0162 0.0056 -0.0032 0.0024 0.0035 0.0044
44 F :dyy -0.0014 0.0162 0.0056 -0.0032 0.0024 0.0035 0.0044
45 F :dzz 0.0026 -0.0607 -0.0091 0.0249 -0.0054 0.0079 0.0079
46 F :dxx -0.0006 -0.0001 -0.0016 0.0005 -0.0242 0.0530 0.0108
47 F :dyy -0.0006 -0.0001 -0.0016 0.0005 -0.0242 0.0530 0.0108
48 F :dzz 0.0004 0.0472 0.0003 -0.0275 -0.0231 0.0606 -0.0096
52 F :fxxz 0.0004 0.0136 0.0086 -0.0094 -0.0150 0.0193 -0.0481
53 F :fyyz 0.0004 0.0136 0.0086 -0.0094 -0.0150 0.0193 -0.0481
54 F :fzzz 0.0000 0.0104 0.0097 -0.0065 -0.0150 0.0186 -0.0453
Orbital 8 9 10 11 12 13 14
1 Li :s 0.1671 0.0000 0.2502 -0.1370 0.0131 -0.0500 -0.0000
2 Li :s 0.4828 0.0000 0.4772 -0.4672 0.5121 0.0269 -0.0000
3 Li :s -42.6320 -0.0000 37.8070 -41.2213 8.7419 -58.5070 0.0000
4 Li :s 73.7533 -0.0000 -63.2455 103.8738 22.4498 93.2157 0.0000
5 Li :s -5.3593 0.0000 4.2560 -5.2860 -0.7174 -4.5545 -0.0000
6 Li :pz 0.2619 -0.0000 -0.0926 -0.1591 0.3838 0.0211 0.0000
7 Li :pz -0.6396 -0.0000 1.8909 10.5971 13.9735 -8.4634 0.0000
8 Li :pz -0.9421 -0.0000 1.3284 2.3237 3.1677 -1.9378 0.0000
9 Li :pz 0.4490 0.0000 -0.5222 -0.6374 -0.8491 0.4926 -0.0000
10 Li :dxx -0.0018 -0.3932 0.1223 -0.3825 -0.6931 -0.5354 0.7645
11 Li :dyy -0.0018 0.3932 0.1223 -0.3825 -0.6931 -0.5354 -0.7645
12 Li :dzz -0.4490 -0.0000 -0.1469 0.0567 1.2878 -1.1966 0.0000
13 Li :dxx -0.7051 1.7890 -0.6588 -3.3508 -2.0849 2.2594 -3.5300
14 Li :dyy -0.7051 -1.7890 -0.6588 -3.3508 -2.0849 2.2594 3.5300
15 Li :dzz 0.9993 0.0000 1.5338 -2.2645 -6.2160 0.8699 -0.0000
16 Li :dxx -8.1297 -0.8925 7.6345 -12.8485 -3.6165 -11.7430 0.7920
17 Li :dyy -8.1297 0.8925 7.6345 -12.8485 -3.6165 -11.7430 -0.7920
18 Li :dzz -8.9698 0.0000 6.5540 -13.4175 -2.6434 -11.2844 -0.0000
19 Li :fxxz -0.0634 0.0199 -0.1160 -0.6538 -0.7147 0.1394 0.0898
20 Li :fyyz -0.0634 -0.0199 -0.1160 -0.6538 -0.7147 0.1394 -0.0898
21 Li :fzzz -0.1002 -0.0000 -0.0241 -0.5286 -0.4277 -0.1455 0.0000
22 Li :fxxz 0.1819 -0.0491 -0.1943 -1.1493 -1.5085 1.2044 -0.3115
23 Li :fyyz 0.1819 0.0491 -0.1943 -1.1493 -1.5085 1.2044 0.3115
24 Li :fzzz 0.0779 0.0000 -0.2543 -1.1521 -1.5795 0.7690 -0.0000
25 Li :g500 0.0368 -0.1379 0.0540 0.0234 -0.0797 -0.1321 0.2614
26 Li :g500 0.0735 -0.0000 0.1081 0.0468 -0.1594 -0.2643 0.0000
27 Li :g500 -0.0870 -0.1371 -0.0497 -0.0051 0.2367 -0.2983 0.2554
28 Li :g500 0.0368 0.1379 0.0540 0.0234 -0.0797 -0.1321 -0.2614
29 Li :g500 -0.0870 0.1371 -0.0497 -0.0051 0.2367 -0.2983 -0.2554
30 Li :g500 -0.1405 -0.0000 -0.0950 -0.0209 0.3456 -0.2438 0.0000
31 F :s 0.0045 -0.0000 -0.0086 -0.0157 -0.0046 0.0192 0.0000
32 F :s 0.1633 -0.0000 -0.1019 -0.0921 0.1854 -0.0851 -0.0000
33 F :s -0.0517 0.0000 0.0869 0.1404 0.1306 -0.3939 0.0000
34 F :s -0.7296 -0.0000 -0.0898 -1.0993 -0.6817 -1.2754 0.0000
35 F :s 2.4932 0.0000 -1.3624 -8.6046 -12.4883 10.7147 -0.0000
36 F :pz -0.2604 -0.0000 -0.0228 0.4678 -0.2957 -0.0161 0.0000
37 F :pz -0.0866 0.0000 0.1042 -0.2416 -0.1329 -0.1354 -0.0000
38 F :pz 0.3689 -0.0000 -0.5337 1.2344 0.6713 0.7047 0.0000
39 F :pz 0.4258 -0.0000 -0.3718 1.1264 -0.2163 3.1112 0.0000
43 F :dxx -0.0042 -0.0027 0.0082 0.0106 0.0167 -0.0248 -0.0054
44 F :dyy -0.0042 0.0027 0.0082 0.0106 0.0167 -0.0248 0.0054
45 F :dzz 0.0016 -0.0000 0.0025 -0.0035 -0.0011 -0.0482 0.0000
46 F :dxx -0.1562 -0.0164 0.0435 -0.0449 0.0606 -0.4621 -0.0447
47 F :dyy -0.1562 0.0164 0.0435 -0.0449 0.0606 -0.4621 0.0447
48 F :dzz -0.1769 -0.0000 0.0962 -0.0348 -0.0166 -0.5638 0.0000
52 F :fxxz -0.0324 0.0016 0.0452 -0.0906 -0.0453 -0.0573 0.0034
53 F :fyyz -0.0324 -0.0016 0.0452 -0.0906 -0.0453 -0.0573 -0.0034
54 F :fzzz -0.0317 0.0000 0.0391 -0.0895 -0.0370 -0.0485 -0.0000
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :px -0.2654 0.0120 0.0131 -0.0657 0.0245 0.1567 -0.1360
2 Li :px 0.4061 1.9045 5.8300 -0.3210 15.0158 2.9622 -9.0644
3 Li :px 0.0121 0.7189 2.8330 -0.3918 3.8776 0.6470 -0.5687
4 Li :px -0.0024 -1.3244 -1.4634 0.1682 -1.1012 -0.1690 0.0965
5 Li :dxz -0.0641 0.2268 0.9636 0.7363 2.2990 1.9625 -1.9540
6 Li :dxz 0.0147 0.2522 -0.8307 -3.6346 -0.5957 -6.8876 4.9397
7 Li :dxz -0.0021 -0.1476 0.4080 1.7429 -0.0257 1.5409 -0.8829
8 Li :fxxx -0.0340 -0.0794 -0.2178 0.0512 -0.5668 -0.1670 0.0774
9 Li :fxyy -0.0340 -0.0794 -0.2178 0.0512 -0.5668 -0.1670 0.0774
10 Li :fxzz -0.0528 0.0304 0.0788 0.0041 0.2551 0.1712 0.0660
11 Li :fxxx -0.0312 -0.2072 -0.6306 0.0081 -1.7074 -0.2308 1.0174
12 Li :fxyy -0.0312 -0.2072 -0.6306 0.0081 -1.7074 -0.2308 1.0174
13 Li :fxzz -0.0285 -0.1840 -0.5098 0.1273 -1.3848 -0.7691 -0.1574
14 Li :g500 -0.0016 0.0077 0.1516 0.2901 0.2838 0.5439 -0.5885
15 Li :g500 -0.0016 0.0077 0.1516 0.2901 0.2838 0.5439 -0.5885
16 Li :g500 -0.0043 0.0279 0.2125 0.2926 0.4473 0.5645 -0.6765
17 F :px -1.0488 0.0540 -0.1698 0.0356 0.1975 0.0433 0.0130
18 F :px -0.0708 0.0664 0.1154 -0.1150 0.3595 0.2450 0.4512
19 F :px 0.2719 -0.2734 -0.5450 0.4618 -1.5228 -1.1232 -1.8270
20 F :px 0.2177 -1.0393 -3.1733 -0.1694 -8.6179 -1.1786 6.3621
22 F :dxz 0.0329 -0.0012 0.0057 0.0006 -0.0017 -0.0190 0.0043
23 F :dxz 0.0077 0.0248 0.0624 -0.0244 0.1722 -0.0472 -0.0486
27 F :fxxx -0.0222 0.0216 0.0399 -0.0384 0.1146 0.0998 0.1777
28 F :fxyy -0.0222 0.0216 0.0399 -0.0384 0.1146 0.0998 0.1777
29 F :fxzz -0.0299 0.0217 0.0376 -0.0389 0.1128 0.1047 0.1878
Orbital 8 9 10 11
1 Li :px -0.0000 0.3017 0.3749 -0.2926
2 Li :px 0.0000 33.5112 -29.2977 -15.6010
3 Li :px 0.0000 3.2396 -1.7368 0.1049
4 Li :px -0.0000 -0.7078 0.3431 -0.0764
5 Li :dxz 0.0000 3.4760 -6.3340 -1.3008
6 Li :dxz 0.0000 3.1065 10.1534 -0.9936
7 Li :dxz -0.0000 -0.5967 -1.2723 0.1567
8 Li :fxxx -0.0813 -1.1561 1.0220 0.3283
9 Li :fxyy 0.2438 -1.1561 1.0220 0.3283
10 Li :fxzz -0.0000 0.3747 -0.5554 0.4725
11 Li :fxxx 0.2625 -3.1790 2.5234 1.2146
12 Li :fxyy -0.7874 -3.1790 2.5234 1.2146
13 Li :fxzz -0.0000 -2.6446 2.1714 0.2882
14 Li :g500 0.0067 0.2531 -1.3912 -0.4086
15 Li :g500 -0.0201 0.2531 -1.3912 -0.4086
16 Li :g500 0.0000 0.5245 -1.6430 -0.1690
17 F :px 0.0000 -0.4652 0.1018 -0.2682
18 F :px 0.0000 0.5853 -0.4176 0.7974
19 F :px -0.0000 -2.6783 1.9432 -3.4689
20 F :px -0.0000 -17.2062 15.7846 11.0101
21 F :dxz -0.0000 -0.0056 -0.0088 0.0161
22 F :dxz 0.0000 0.0094 -0.0323 0.0033
23 F :dxz 0.0000 0.3398 -0.3221 -0.3426
24 F :fxxx -0.0005 -0.0006 -0.0011 0.0122
25 F :fxyy 0.0016 -0.0006 -0.0011 0.0122
27 F :fxxx 0.0034 0.1848 -0.1420 0.3405
28 F :fxyy -0.0102 0.1848 -0.1420 0.3405
29 F :fxzz 0.0000 0.1756 -0.1272 0.3645
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :py -0.2654 0.0120 0.0131 -0.0657 0.0245 0.1567 -0.1360
2 Li :py 0.4061 1.9045 5.8300 -0.3210 15.0158 2.9622 -9.0644
3 Li :py 0.0121 0.7189 2.8330 -0.3918 3.8776 0.6470 -0.5687
4 Li :py -0.0024 -1.3244 -1.4634 0.1682 -1.1012 -0.1690 0.0965
5 Li :dyz -0.0641 0.2268 0.9636 0.7363 2.2990 1.9625 -1.9540
6 Li :dyz 0.0147 0.2522 -0.8307 -3.6346 -0.5957 -6.8876 4.9397
7 Li :dyz -0.0021 -0.1476 0.4080 1.7429 -0.0257 1.5409 -0.8829
8 Li :fxxy -0.0340 -0.0794 -0.2178 0.0512 -0.5668 -0.1670 0.0774
9 Li :fyyy -0.0340 -0.0794 -0.2178 0.0512 -0.5668 -0.1670 0.0774
10 Li :fyzz -0.0528 0.0304 0.0788 0.0041 0.2551 0.1712 0.0660
11 Li :fxxy -0.0312 -0.2072 -0.6306 0.0081 -1.7074 -0.2308 1.0174
12 Li :fyyy -0.0312 -0.2072 -0.6306 0.0081 -1.7074 -0.2308 1.0174
13 Li :fyzz -0.0285 -0.1840 -0.5098 0.1273 -1.3848 -0.7691 -0.1574
14 Li :g500 -0.0016 0.0077 0.1516 0.2901 0.2838 0.5439 -0.5885
15 Li :g500 -0.0016 0.0077 0.1516 0.2901 0.2838 0.5439 -0.5885
16 Li :g500 -0.0043 0.0279 0.2125 0.2926 0.4473 0.5645 -0.6765
17 F :py -1.0488 0.0540 -0.1698 0.0356 0.1975 0.0433 0.0130
18 F :py -0.0708 0.0664 0.1154 -0.1150 0.3595 0.2450 0.4512
19 F :py 0.2719 -0.2734 -0.5450 0.4618 -1.5228 -1.1232 -1.8270
20 F :py 0.2177 -1.0393 -3.1733 -0.1694 -8.6179 -1.1786 6.3621
22 F :dyz 0.0329 -0.0012 0.0057 0.0006 -0.0017 -0.0190 0.0043
23 F :dyz 0.0077 0.0248 0.0624 -0.0244 0.1722 -0.0472 -0.0486
27 F :fxxy -0.0222 0.0216 0.0399 -0.0384 0.1146 0.0998 0.1777
28 F :fyyy -0.0222 0.0216 0.0399 -0.0384 0.1146 0.0998 0.1777
29 F :fyzz -0.0299 0.0217 0.0376 -0.0389 0.1128 0.1047 0.1878
Orbital 8 9 10 11
1 Li :py 0.0000 0.3017 0.3749 -0.2926
2 Li :py -0.0000 33.5112 -29.2977 -15.6010
3 Li :py -0.0000 3.2396 -1.7368 0.1049
4 Li :py 0.0000 -0.7078 0.3431 -0.0764
5 Li :dyz -0.0000 3.4760 -6.3340 -1.3008
6 Li :dyz -0.0000 3.1065 10.1534 -0.9936
7 Li :dyz -0.0000 -0.5967 -1.2723 0.1567
8 Li :fxxy 0.2438 -1.1561 1.0220 0.3283
9 Li :fyyy -0.0813 -1.1561 1.0220 0.3283
10 Li :fyzz 0.0000 0.3747 -0.5554 0.4725
11 Li :fxxy -0.7874 -3.1790 2.5234 1.2146
12 Li :fyyy 0.2625 -3.1790 2.5234 1.2146
13 Li :fyzz 0.0000 -2.6446 2.1714 0.2882
14 Li :g500 -0.0201 0.2531 -1.3912 -0.4086
15 Li :g500 0.0067 0.2531 -1.3912 -0.4086
16 Li :g500 -0.0000 0.5245 -1.6430 -0.1690
17 F :py 0.0000 -0.4652 0.1018 -0.2682
18 F :py -0.0000 0.5853 -0.4176 0.7974
19 F :py 0.0000 -2.6783 1.9432 -3.4689
20 F :py 0.0000 -17.2062 15.7846 11.0101
21 F :dyz 0.0000 -0.0056 -0.0088 0.0161
22 F :dyz 0.0000 0.0094 -0.0323 0.0033
23 F :dyz -0.0000 0.3398 -0.3221 -0.3426
24 F :fxxy 0.0016 -0.0006 -0.0011 0.0122
25 F :fyyy -0.0005 -0.0006 -0.0011 0.0122
27 F :fxxy -0.0102 0.1848 -0.1420 0.3405
28 F :fyyy 0.0034 0.1848 -0.1420 0.3405
29 F :fyzz -0.0000 0.1756 -0.1272 0.3645
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :dxy 0.7865 -1.5291 0.7578 -2.9735 -0.3624 0.0000 0.4004
2 Li :dxy -3.5781 7.0600 -4.3259 10.8635 2.9846 -0.0000 -2.1683
3 Li :dxy 1.7850 -1.5839 0.8267 -1.4255 -0.3207 0.0000 0.2295
4 Li :fxyz -0.0398 -0.1797 -0.5116 -0.3254 1.1776 -0.0000 -1.3035
5 Li :fxyz 0.0983 0.6230 1.1941 0.2409 -0.7222 -0.0000 0.8013
6 Li :g500 0.2757 -0.5228 0.3369 -0.9816 -0.4019 -0.2887 0.1586
7 Li :g500 0.2757 -0.5228 0.3369 -0.9816 -0.4019 0.2887 0.1586
8 Li :g500 0.2743 -0.5108 0.3295 -1.0402 0.2725 0.0000 0.5996
9 F :dxy 0.0001 0.0035 -0.0051 -0.0106 0.0173 0.0000 -0.0088
10 F :dxy 0.0054 0.0108 0.0149 -0.0231 -0.0300 -0.0000 0.0021
11 F :dxy 0.0327 0.0894 0.1675 -0.0710 -0.4528 0.0000 0.0928
13 F :fxyz -0.0032 -0.0067 -0.0055 0.0204 0.0113 -0.0000 -0.0255
14 F :g500 -0.0006 -0.0006 -0.0050 -0.0021 0.0141 0.0002 -0.0047
15 F :g500 -0.0006 -0.0006 -0.0050 -0.0021 0.0141 -0.0002 -0.0047
16 F :g500 -0.0005 0.0008 -0.0058 -0.0048 0.0142 0.0000 -0.0048
Orbital 8 9 10
1 Li :dxy 1.2689 1.4417 0.0149
2 Li :dxy -10.1151 3.7722 3.5535
3 Li :dxy 0.9997 -0.3124 -0.3316
4 Li :fxyz 0.3778 1.4864 -0.0592
5 Li :fxyz -0.1951 -0.6184 0.0055
6 Li :g500 1.0917 -0.5104 -0.3915
7 Li :g500 1.0917 -0.5104 -0.3915
8 Li :g500 1.1365 -0.2072 -0.5109
9 F :dxy -0.0185 0.0037 -0.0656
10 F :dxy -0.0459 -0.2061 0.0133
11 F :dxy -0.3096 -2.2821 -0.0296
12 F :fxyz 0.0077 0.0000 -0.0714
13 F :fxyz 0.0145 -0.0033 1.1047
14 F :g500 0.0004 0.0344 -0.0380
15 F :g500 0.0004 0.0344 -0.0380
16 F :g500 -0.0067 0.0309 -0.0614
Total CPU time used in SIRIUS : 3.26 seconds
Total wall time used in SIRIUS : 1.16 seconds
Date and time (Linux) : Wed Jan 22 21:02:38 2020
Host name : nazare087.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 *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.9117
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -3.9123
In total frozen-core per symmetry-class: 2 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 174
Number of t2 amplitudes : 37780
Total number of amplitudes in ccsd : 37954
Iter. 1: Coupled cluster MP2 energy : -104.8953663956735483
Iter. 1: Coupled cluster CC2 energy : -104.8952250585904977
Iter. 2: Coupled cluster CC2 energy : -104.8991233880886540
Iter. 3: Coupled cluster CC2 energy : -104.9006079663892876
Iter. 4: Coupled cluster CC2 energy : -104.9007059955329169
Iter. 5: Coupled cluster CC2 energy : -104.9007431210346226
Iter. 6: Coupled cluster CC2 energy : -104.9007845328639519
Iter. 7: Coupled cluster CC2 energy : -104.9007799877278870
Iter. 8: Coupled cluster CC2 energy : -104.9007799481382648
Iter. 9: Coupled cluster CC2 energy : -104.9007800394888079
Iter. 10: Coupled cluster CC2 energy : -104.9007800986806132
Iter. 11: Coupled cluster CC2 energy : -104.9007800959542607
CC2 energy converged to within 0.10D-07 is -104.900780095954
Final 2-norm of the CC vector function: 3.58404057D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -104.6513549174
Total MP2 energy: -104.8953663957
Total CC2 energy: -104.9007800960
+--------------------------------------------+
! 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: 37954
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 57
Start vector guessed from diagonal
... selected element no. 58
Start vector guessed from diagonal
... selected element no. 59
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1423699354 3.8740830129
2 0.1778173077 4.8386550778
3 0.1986227781 5.4048007274
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -104.758410160524107
@@ 1 2 -104.722962788300194
@@ 1 3 -104.702157317868100
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8741 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5038 %
Double Excitation Contribution : 5.4962 %
||T1||/||T2|| : 4.1466
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | 0.847240 |
| 1 1 | 2 2 | 58 | | 0.227541 |
| 1 1 | 3 2 | 59 | | -0.394358 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 57 57 | 1653 | -0.101311 |
| 1 1 1 1 | 3 1 2 2 | 59 57 | 1768 | 0.130633 |
| 1 1 1 1 | 4 1 2 2 | 60 57 | 1827 | 0.056842 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | 2010 | -0.079399 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.194426
Printed all double excitations greater than 0.046888
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.8387 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1085 %
Double Excitation Contribution : 3.8915 %
||T1||/||T2|| : 4.9696
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | -0.322215 |
| 1 1 | 2 2 | 58 | | 0.490099 |
| 1 1 | 4 2 | 60 | | 0.617669 |
| 1 1 | 6 2 | 62 | | 0.212443 |
| 1 1 | 7 2 | 63 | | -0.248467 |
| 1 1 | 8 2 | 64 | | 0.313358 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 58 57 | 1710 | -0.056692 |
| 1 1 1 1 | 4 1 2 2 | 60 57 | 1827 | -0.062363 |
| 1 1 1 1 | 4 2 2 2 | 60 58 | 1828 | 0.048244 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.196070
Printed all double excitations greater than 0.039454
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.4048 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3449 %
Double Excitation Contribution : 4.6551 %
||T1||/||T2|| : 4.5257
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 58 | | 0.773190 |
| 1 1 | 4 2 | 60 | | -0.264828 |
| 1 1 | 6 2 | 62 | | -0.356674 |
| 1 1 | 7 2 | 63 | | 0.219016 |
| 1 1 | 8 2 | 64 | | -0.232997 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 58 57 | 1710 | -0.085074 |
| 1 1 1 1 | 2 2 2 2 | 58 58 | 1711 | 0.054056 |
| 1 1 1 1 | 3 2 2 2 | 59 58 | 1769 | 0.057403 |
| 1 1 1 1 | 4 2 2 2 | 60 58 | 1828 | 0.089462 |
| 1 1 1 1 | 6 2 2 2 | 62 58 | 1949 | -0.044364 |
| 1 1 1 1 | 7 2 2 2 | 63 58 | 2011 | -0.080180 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9630
Printed all single excitations greater than 0.195289
Printed all double excitations greater than 0.043151
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 75734
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 57
Start vector guessed from diagonal
... selected element no. 58
Start vector guessed from diagonal
... selected element no. 59
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1005018977 2.7347957534
2 0.1274508299 3.4681135000
3 0.1969482425 5.3592342959
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -104.800278198208957
@@ 1 2 -104.773329266064934
@@ 1 3 -104.703831853464976
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.7348 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6416 %
Double Excitation Contribution (+/-): 0.0766 % / 0.2818 %
||T1||/||T2|| : 16.6732
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | 0.508758 |
| 1 1 | 2 2 | 58 | | -0.223069 |
| 1 1 | 3 2 | 59 | | -0.305534 |
| 1 1 | 4 2 | 60 | | -0.554568 |
| 1 1 | 7 2 | 63 | | 0.424855 |
| 1 1 | 8 2 | 64 | | -0.264943 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | -0.016202 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.199641
Printed all double excitations greater than 0.011974
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.4681 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2975 %
Double Excitation Contribution (+/-): 0.0664 % / 0.6361 %
||T1||/||T2|| : 11.8890
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | 0.672123 |
| 1 1 | 2 2 | 58 | | 0.326740 |
| 1 1 | 3 2 | 59 | | -0.445149 |
| 1 1 | 4 2 | 60 | | 0.341446 |
| 1 1 | 8 2 | 64 | | 0.308500 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 58 57 | (-) 1710 | 0.025553 |
| 1 1 1 1 | 4 1 2 2 | 60 57 | (-) 1827 | 0.039251 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | -0.029426 |
| 1 1 1 1 | 4 3 2 2 | 60 59 | (-) 1829 | -0.023307 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.199296
Printed all double excitations greater than 0.016763
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.3592 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0110 %
Double Excitation Contribution (+/-): 0.0471 % / 0.9419 %
||T1||/||T2|| : 10.0057
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | -0.230944 |
| 1 1 | 2 2 | 58 | | 0.809091 |
| 1 1 | 4 2 | 60 | | -0.203196 |
| 1 1 | 6 2 | 62 | | -0.377693 |
| 1 1 | 8 2 | 64 | | -0.200363 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 58 57 | (-) 1710 | 0.032210 |
| 1 1 1 1 | 4 1 2 2 | 60 57 | (-) 1827 | -0.020975 |
| 1 1 1 1 | 3 2 2 2 | 59 58 | (-) 1769 | 0.030883 |
| 1 1 1 1 | 4 2 2 2 | 60 58 | (-) 1828 | 0.048667 |
| 1 1 1 1 | 7 2 2 2 | 63 58 | (-) 2011 | -0.038173 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.199009
Printed all double excitations greater than 0.019889
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 36046
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 32
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 34
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1541353135 4.1942352352
2 0.2305218386 6.2728183202
3 0.2556071659 6.9554247992
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -104.746644782481710
@@ 2 2 -104.670258257307609
@@ 2 3 -104.645172930015491
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1942 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2809 %
Double Excitation Contribution : 5.7191 %
||T1||/||T2|| : 4.0602
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.848648 |
| 2 1 | 2 2 | 33 | | -0.464286 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 29 41 1 1 | 91 41 | 5451 | -0.096881 |
| 1 1 2 1 | 31 41 1 1 | 93 41 | 5453 | 0.079165 |
| 1 1 2 1 | 32 41 1 1 | 94 41 | 5454 | 0.100918 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | 5457 | -0.081965 |
| 4 1 3 1 | 13 42 1 1 | 131 42 | 5625 | 0.049467 |
| 4 1 3 1 | 16 42 1 1 | 134 42 | 5628 | -0.053557 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.194197
Printed all double excitations greater than 0.047829
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2728 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6370 %
Double Excitation Contribution : 5.3630 %
||T1||/||T2|| : 4.2007
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.467962 |
| 2 1 | 2 2 | 33 | | 0.825941 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 43 1 1 | 3 43 | 5631 | -0.086428 |
| 1 1 2 1 | 29 41 1 1 | 91 41 | 5451 | -0.063251 |
| 1 1 2 1 | 30 41 1 1 | 92 41 | 5452 | 0.048947 |
| 1 1 2 1 | 32 41 1 1 | 94 41 | 5454 | 0.058098 |
| 4 1 3 1 | 13 42 1 1 | 131 42 | 5625 | -0.082053 |
| 4 1 3 1 | 15 42 1 1 | 133 42 | 5627 | 0.082986 |
| 4 1 3 1 | 16 42 1 1 | 134 42 | 5628 | 0.087812 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.194563
Printed all double excitations greater than 0.046316
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.9554 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9911 %
Double Excitation Contribution : 5.0089 %
||T1||/||T2|| : 4.3548
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 2 | 34 | | 0.958338 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 6 44 2 1 | 37 44 | 5799 | -0.070411 |
| 2 1 1 1 | 7 44 2 1 | 38 44 | 5800 | 0.047205 |
| 2 1 1 1 | 8 44 2 1 | 39 44 | 5801 | 0.060610 |
| 2 1 1 1 | 9 44 2 1 | 40 44 | 5802 | 0.092169 |
| 2 1 1 1 | 12 44 2 1 | 43 44 | 5805 | -0.084140 |
| 1 1 2 1 | 29 41 1 1 | 91 41 | 5451 | 0.047758 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.194927
Printed all double excitations greater than 0.044761
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 71958
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 32
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 34
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1323215809 3.6006533768
2 0.2176907956 5.9236678778
3 0.2443868550 6.6501046072
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -104.768458515066243
@@ 2 2 -104.683089300363207
@@ 2 3 -104.656393240957613
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6007 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3556 %
Double Excitation Contribution (+/-): 0.0390 % / 0.6054 %
||T1||/||T2|| : 12.4171
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.745517 |
| 2 1 | 2 2 | 33 | | -0.592980 |
| 2 1 | 4 2 | 35 | | 0.220821 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.016711 |
| 1 1 2 1 | 29 41 1 1 | 91 41 | (-) 5451 | 0.029582 |
| 1 1 2 1 | 31 41 1 1 | 93 41 | (-) 5453 | -0.026497 |
| 1 1 2 1 | 32 41 1 1 | 94 41 | (-) 5454 | -0.028725 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | 0.029459 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.199355
Printed all double excitations greater than 0.016055
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9237 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8270 %
Double Excitation Contribution (+/-): 0.0383 % / 1.1348 %
||T1||/||T2|| : 9.1787
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.643516 |
| 2 1 | 2 2 | 33 | | 0.623063 |
| 2 1 | 3 2 | 34 | | -0.302934 |
| 2 1 | 4 2 | 35 | | -0.284025 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 29 41 1 1 | 91 41 | (-) 5451 | 0.038366 |
| 1 1 2 1 | 31 41 1 1 | 93 41 | (-) 5453 | -0.034602 |
| 1 1 2 1 | 32 41 1 1 | 94 41 | (-) 5454 | -0.043208 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | 0.037601 |
| 4 1 3 1 | 13 42 1 1 | 131 42 | (-) 5625 | 0.031407 |
| 4 1 3 1 | 16 42 1 1 | 134 42 | (-) 5628 | -0.026176 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.198824
Printed all double excitations greater than 0.021661
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.6501 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1043 %
Double Excitation Contribution (+/-): 0.0460 % / 0.8497 %
||T1||/||T2|| : 10.5188
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 2 | 33 | | 0.392201 |
| 2 1 | 3 2 | 34 | | 0.887568 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.019446 |
| 2 1 1 1 | 6 44 2 1 | 37 44 | (-) 5799 | 0.035551 |
| 2 1 1 1 | 8 44 2 1 | 39 44 | (-) 5801 | -0.031803 |
| 2 1 1 1 | 9 44 2 1 | 40 44 | (-) 5802 | -0.034731 |
| 2 1 1 1 | 12 44 2 1 | 43 44 | (-) 5805 | 0.034770 |
| 4 1 3 1 | 13 42 1 1 | 131 42 | (-) 5625 | 0.020295 |
| 4 1 3 1 | 16 42 1 1 | 134 42 | (-) 5628 | -0.019778 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.199102
Printed all double excitations greater than 0.018928
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 36046
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 32
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 34
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1541353135 4.1942352352
2 0.2305218386 6.2728183202
3 0.2556071659 6.9554247992
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -104.746644782481781
@@ 3 2 -104.670258257307722
@@ 3 3 -104.645172930015505
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1942 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2809 %
Double Excitation Contribution : 5.7191 %
||T1||/||T2|| : 4.0602
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.848648 |
| 3 1 | 2 2 | 33 | | -0.464286 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 13 41 1 1 | 91 41 | 5451 | -0.096881 |
| 1 1 3 1 | 15 41 1 1 | 93 41 | 5453 | 0.079165 |
| 1 1 3 1 | 16 41 1 1 | 94 41 | 5454 | 0.100918 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | 5457 | -0.081965 |
| 1 1 3 1 | 53 42 1 1 | 131 42 | 5625 | 0.049467 |
| 1 1 3 1 | 56 42 1 1 | 134 42 | 5628 | -0.053557 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.194197
Printed all double excitations greater than 0.047829
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2728 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6370 %
Double Excitation Contribution : 5.3630 %
||T1||/||T2|| : 4.2007
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.467962 |
| 3 1 | 2 2 | 33 | | 0.825941 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 43 1 1 | 3 43 | 5631 | -0.086428 |
| 1 1 3 1 | 13 41 1 1 | 91 41 | 5451 | -0.063251 |
| 1 1 3 1 | 14 41 1 1 | 92 41 | 5452 | 0.048947 |
| 1 1 3 1 | 16 41 1 1 | 94 41 | 5454 | 0.058098 |
| 1 1 3 1 | 53 42 1 1 | 131 42 | 5625 | -0.082053 |
| 1 1 3 1 | 55 42 1 1 | 133 42 | 5627 | 0.082986 |
| 1 1 3 1 | 56 42 1 1 | 134 42 | 5628 | 0.087812 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.194563
Printed all double excitations greater than 0.046316
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.9554 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9911 %
Double Excitation Contribution : 5.0089 %
||T1||/||T2|| : 4.3548
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 2 | 34 | | 0.958338 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 6 44 2 1 | 37 44 | 5799 | -0.070411 |
| 3 1 1 1 | 7 44 2 1 | 38 44 | 5800 | 0.047205 |
| 3 1 1 1 | 8 44 2 1 | 39 44 | 5801 | 0.060610 |
| 3 1 1 1 | 9 44 2 1 | 40 44 | 5802 | 0.092169 |
| 3 1 1 1 | 12 44 2 1 | 43 44 | 5805 | -0.084140 |
| 1 1 3 1 | 13 41 1 1 | 91 41 | 5451 | 0.047758 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.194927
Printed all double excitations greater than 0.044761
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 71958
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 32
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 34
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1323215809 3.6006533768
2 0.2176907956 5.9236678778
3 0.2443868550 6.6501046072
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -104.768458515066229
@@ 3 2 -104.683089300363292
@@ 3 3 -104.656393240957556
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6007 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3556 %
Double Excitation Contribution (+/-): 0.0390 % / 0.6054 %
||T1||/||T2|| : 12.4171
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.745517 |
| 3 1 | 2 2 | 33 | | -0.592980 |
| 3 1 | 4 2 | 35 | | 0.220821 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.016711 |
| 1 1 3 1 | 13 41 1 1 | 91 41 | (-) 5451 | 0.029582 |
| 1 1 3 1 | 15 41 1 1 | 93 41 | (-) 5453 | -0.026497 |
| 1 1 3 1 | 16 41 1 1 | 94 41 | (-) 5454 | -0.028725 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | 0.029459 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.199355
Printed all double excitations greater than 0.016055
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9237 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8270 %
Double Excitation Contribution (+/-): 0.0383 % / 1.1348 %
||T1||/||T2|| : 9.1787
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.643516 |
| 3 1 | 2 2 | 33 | | 0.623063 |
| 3 1 | 3 2 | 34 | | -0.302934 |
| 3 1 | 4 2 | 35 | | -0.284025 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 13 41 1 1 | 91 41 | (-) 5451 | 0.038366 |
| 1 1 3 1 | 15 41 1 1 | 93 41 | (-) 5453 | -0.034602 |
| 1 1 3 1 | 16 41 1 1 | 94 41 | (-) 5454 | -0.043208 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | 0.037601 |
| 1 1 3 1 | 53 42 1 1 | 131 42 | (-) 5625 | 0.031407 |
| 1 1 3 1 | 56 42 1 1 | 134 42 | (-) 5628 | -0.026176 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.198824
Printed all double excitations greater than 0.021661
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.6501 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1043 %
Double Excitation Contribution (+/-): 0.0460 % / 0.8497 %
||T1||/||T2|| : 10.5188
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 2 | 33 | | 0.392201 |
| 3 1 | 3 2 | 34 | | 0.887568 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.019446 |
| 3 1 1 1 | 6 44 2 1 | 37 44 | (-) 5799 | 0.035551 |
| 3 1 1 1 | 8 44 2 1 | 39 44 | (-) 5801 | -0.031803 |
| 3 1 1 1 | 9 44 2 1 | 40 44 | (-) 5802 | -0.034731 |
| 3 1 1 1 | 12 44 2 1 | 43 44 | (-) 5805 | 0.034770 |
| 1 1 3 1 | 53 42 1 1 | 131 42 | (-) 5625 | 0.020295 |
| 1 1 3 1 | 56 42 1 1 | 134 42 | (-) 5628 | -0.019778 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.199102
Printed all double excitations greater than 0.018928
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 34406
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
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 0.2516131130 6.8467410902
2 0.4780893310 13.0094724712
3 0.5328384637 14.4992721567
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -104.649166982949311
@@ 4 2 -104.422690765002073
@@ 4 3 -104.367941632285735
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8467 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5740 %
Double Excitation Contribution : 5.4260 %
||T1||/||T2|| : 4.1749
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 17 | | 0.960169 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 2 2 | 33 33 | 4321 | 0.052866 |
| 4 1 1 1 | 5 31 2 1 | 21 31 | 20797 | -0.086928 |
| 4 1 1 1 | 7 31 2 1 | 23 31 | 20799 | 0.075878 |
| 4 1 1 1 | 8 31 2 1 | 24 31 | 20800 | 0.107136 |
| 4 1 1 1 | 11 31 2 1 | 27 31 | 20803 | -0.087408 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.194498
Printed all double excitations greater than 0.046587
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0095 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6791 %
Double Excitation Contribution : 5.3209 %
||T1||/||T2|| : 4.2183
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 18 | | 0.953454 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 2 2 | 33 33 | 4321 | 0.054499 |
| 3 2 1 1 | 4 2 2 2 | 35 33 | 4323 | -0.049819 |
| 3 2 1 1 | 2 4 2 2 | 33 35 | 4589 | -0.049820 |
| 4 1 1 1 | 7 33 1 1 | 7 33 | 20971 | -0.069454 |
| 4 1 1 1 | 9 33 1 1 | 9 33 | 20973 | 0.070117 |
| 4 1 1 1 | 10 33 1 1 | 10 33 | 20974 | 0.074187 |
| 4 1 1 1 | 13 33 1 1 | 13 33 | 20977 | -0.083656 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.194606
Printed all double excitations greater than 0.046134
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.4993 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8214 %
Double Excitation Contribution : 7.1786 %
||T1||/||T2|| : 3.5959
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 3 2 | 19 | | -0.956844 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 3 1 2 2 | 34 32 | 4188 | 0.056822 |
| 3 2 1 1 | 3 2 2 2 | 34 33 | 4322 | -0.069114 |
| 3 2 1 1 | 1 3 2 2 | 32 34 | 4454 | 0.056816 |
| 3 2 1 1 | 2 3 2 2 | 33 34 | 4455 | -0.069113 |
| 4 1 1 1 | 5 31 2 1 | 21 31 | 20797 | 0.083946 |
| 4 1 1 1 | 7 31 2 1 | 23 31 | 20799 | -0.068290 |
| 2 1 3 1 | 27 34 1 1 | 90 34 | 21148 | -0.082161 |
| 2 1 3 1 | 30 34 1 1 | 93 34 | 21151 | 0.074586 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.192688
Printed all double excitations greater than 0.053586
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 68718
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
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 0.2504654717 6.8155121822
2 0.4759030998 12.9499820954
3 0.5333621125 14.5135213672
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -104.650314624237907
@@ 4 2 -104.424876996154737
@@ 4 3 -104.367417983418434
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8155 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1393 %
Double Excitation Contribution (+/-): 0.0414 % / 0.8193 %
||T1||/||T2|| : 10.7324
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 17 | | 0.979109 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 31 2 1 | 21 31 | (-) 20797 | 0.038536 |
| 4 1 1 1 | 7 31 2 1 | 23 31 | (-) 20799 | -0.034060 |
| 4 1 1 1 | 8 31 2 1 | 24 31 | (-) 20800 | -0.040874 |
| 4 1 1 1 | 11 31 2 1 | 27 31 | (-) 20803 | 0.040439 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.199137
Printed all double excitations greater than 0.018555
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9500 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1416 %
Double Excitation Contribution (+/-): 0.0478 % / 0.8106 %
||T1||/||T2|| : 10.7470
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 18 | | 0.966408 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 8 31 2 1 | 24 31 | (-) 20800 | 0.020771 |
| 4 1 1 1 | 7 33 1 1 | 7 33 | (-) 20971 | 0.033468 |
| 4 1 1 1 | 9 33 1 1 | 9 33 | (-) 20973 | -0.031137 |
| 4 1 1 1 | 10 33 1 1 | 10 33 | (-) 20974 | -0.033139 |
| 4 1 1 1 | 13 33 1 1 | 13 33 | (-) 20977 | 0.032380 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.199140
Printed all double excitations greater than 0.018530
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.5135 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1639 %
Double Excitation Contribution (+/-): 0.0380 % / 0.7981 %
||T1||/||T2|| : 10.8905
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 3 2 | 19 | | -0.981503 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 31 2 1 | 21 31 | (-) 20797 | -0.023866 |
| 4 1 1 1 | 7 31 2 1 | 23 31 | (-) 20799 | 0.019234 |
| 2 1 3 1 | 24 34 1 1 | 87 34 | (-) 21145 | -0.027605 |
| 2 1 3 1 | 26 34 1 1 | 89 34 | (-) 21147 | 0.024074 |
| 2 1 3 1 | 27 34 1 1 | 90 34 | (-) 21148 | 0.035899 |
| 2 1 3 1 | 30 34 1 1 | 93 34 | (-) 21151 | -0.033783 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.199162
Printed all double excitations greater than 0.018288
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 174
Number of t2 amplitudes : 37780
Total number of amplitudes in ccsd : 37954
Iter. 1: Coupled cluster RSTAR energy : -104.9007800959542607
Iter. 1: Coupled cluster CCSD energy : -104.9069848604459452
Iter. 2: Coupled cluster CCSD energy : -104.9109967148743436
Iter. 3: Coupled cluster CCSD energy : -104.9111611758536782
Iter. 4: Coupled cluster CCSD energy : -104.9110614371349470
Iter. 5: Coupled cluster CCSD energy : -104.9110309649323796
Iter. 6: Coupled cluster CCSD energy : -104.9110347393678069
Iter. 7: Coupled cluster CCSD energy : -104.9110263374169563
Iter. 8: Coupled cluster CCSD energy : -104.9110249762469778
Iter. 9: Coupled cluster CCSD energy : -104.9110250426018354
Iter. 10: Coupled cluster CCSD energy : -104.9110244904950946
Iter. 11: Coupled cluster CCSD energy : -104.9110243265810425
Iter. 12: Coupled cluster CCSD energy : -104.9110242317177324
Iter. 13: Coupled cluster CCSD energy : -104.9110242205887999
Iter. 14: Coupled cluster CCSD energy : -104.9110242055708255
Iter. 15: Coupled cluster CCSD energy : -104.9110242000092086
CCSD energy converged to within 0.10D-07 is -104.911024200009
Final 2-norm of the CC vector function: 7.53305929D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -104.6513549174
Total RSTAR energy: -104.9007800960
Total CCSD energy: -104.9110242000
+--------------------------------------------+
! 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: 37954
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 0.1388647221 3.7787013060
2 0.1756690113 4.7801969616
3 0.1924482807 5.2367841059
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -104.772159477919445
@@ 1 2 -104.735355188660904
@@ 1 3 -104.718575919336587
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7787 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4267 %
Double Excitation Contribution : 9.5733 %
||T1||/||T2|| : 3.0734
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | 0.836119 |
| 1 1 | 2 2 | 58 | | 0.209408 |
| 1 1 | 3 2 | 59 | | -0.384574 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 57 57 | 1653 | -0.108012 |
| 1 1 1 1 | 3 1 2 2 | 59 57 | 1768 | 0.154719 |
| 1 1 1 1 | 4 1 2 2 | 60 57 | 1827 | 0.116405 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | 2010 | -0.137571 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.190186
Printed all double excitations greater than 0.061882
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.7802 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0075 %
Double Excitation Contribution : 7.9925 %
||T1||/||T2|| : 3.3929
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | -0.247131 |
| 1 1 | 2 2 | 58 | | 0.551814 |
| 1 1 | 4 2 | 60 | | 0.597915 |
| 1 1 | 6 2 | 62 | | 0.194083 |
| 1 1 | 7 2 | 63 | | -0.219937 |
| 1 1 | 8 2 | 64 | | 0.287241 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 58 57 | 1710 | -0.077511 |
| 1 1 1 1 | 4 1 2 2 | 60 57 | 1827 | -0.098740 |
| 1 1 1 1 | 4 2 2 2 | 60 58 | 1828 | 0.090925 |
| 1 1 1 1 | 7 2 2 2 | 63 58 | 2011 | -0.067655 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.191841
Printed all double excitations greater than 0.056542
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.2368 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4951 %
Double Excitation Contribution : 10.5049 %
||T1||/||T2|| : 2.9188
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 58 | | 0.701825 |
| 1 1 | 4 2 | 60 | | -0.300555 |
| 1 1 | 6 2 | 62 | | -0.376053 |
| 1 1 | 7 2 | 63 | | 0.225622 |
| 1 1 | 8 2 | 64 | | -0.259712 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 58 57 | 1710 | -0.092842 |
| 1 1 1 1 | 3 2 2 2 | 59 58 | 1769 | 0.067741 |
| 1 1 1 1 | 4 2 2 2 | 60 58 | 1828 | 0.148634 |
| 1 1 1 1 | 7 2 2 2 | 63 58 | 2011 | -0.145408 |
| 1 1 1 1 | 8 2 2 2 | 64 58 | 2074 | 0.077320 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9514
Printed all single excitations greater than 0.189204
Printed all double excitations greater than 0.064823
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 75734
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 0.1021386949 2.7793352685
2 0.1240466459 3.3754809404
3 0.1919181810 5.2223593589
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -104.808885505150229
@@ 1 2 -104.786977554150369
@@ 1 3 -104.719106019052361
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.7793 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4608 %
Double Excitation Contribution (+/-): 0.0793 % / 0.4599 %
||T1||/||T2|| : 13.5810
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | 0.511774 |
| 1 1 | 2 2 | 58 | | -0.228540 |
| 1 1 | 3 2 | 59 | | -0.301711 |
| 1 1 | 4 2 | 60 | | -0.554434 |
| 1 1 | 7 2 | 63 | | 0.420815 |
| 1 1 | 8 2 | 64 | | -0.263026 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | -0.021946 |
| 1 1 1 1 | 7 4 2 2 | 63 60 | (-) 2013 | 0.017090 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.199460
Printed all double excitations greater than 0.014687
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.3755 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3421 %
Double Excitation Contribution (+/-): 0.0584 % / 1.5996 %
||T1||/||T2|| : 7.7017
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | 0.664984 |
| 1 1 | 2 2 | 58 | | 0.336106 |
| 1 1 | 3 2 | 59 | | -0.436740 |
| 1 1 | 4 2 | 60 | | 0.345070 |
| 1 1 | 8 2 | 64 | | 0.304801 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 58 57 | (-) 1710 | 0.036386 |
| 1 1 1 1 | 4 1 2 2 | 60 57 | (-) 1827 | 0.064297 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | -0.051976 |
| 1 1 1 1 | 4 3 2 2 | 60 59 | (-) 1829 | -0.040140 |
| 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | 0.027581 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.198335
Printed all double excitations greater than 0.025752
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.2224 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6465 %
Double Excitation Contribution (+/-): 0.0346 % / 2.3189 %
||T1||/||T2|| : 6.4413
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | -0.219798 |
| 1 1 | 2 2 | 58 | | 0.801024 |
| 1 1 | 4 2 | 60 | | -0.215815 |
| 1 1 | 6 2 | 62 | | -0.377024 |
| 1 1 | 8 2 | 64 | | -0.206375 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 58 57 | (-) 1710 | 0.037593 |
| 1 1 1 1 | 3 2 2 2 | 59 58 | (-) 1769 | 0.039950 |
| 1 1 1 1 | 4 2 2 2 | 60 58 | (-) 1828 | 0.078799 |
| 1 1 1 1 | 7 2 2 2 | 63 58 | (-) 2011 | -0.072676 |
| 1 1 1 1 | 8 2 2 2 | 64 58 | (-) 2074 | 0.034668 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.197632
Printed all double excitations greater than 0.030682
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 36046
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 0.1478199599 4.0223857240
2 0.2256516266 6.1402931090
3 0.2487839129 6.7697546403
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -104.763204240064042
@@ 2 2 -104.685372573409055
@@ 2 3 -104.662240287069281
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0224 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.6327 %
Double Excitation Contribution : 11.3673 %
||T1||/||T2|| : 2.7923
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.817764 |
| 2 1 | 2 2 | 33 | | -0.457285 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 43 1 1 | 3 43 | 5631 | 0.081395 |
| 1 1 2 1 | 29 41 1 1 | 91 41 | 5451 | -0.105034 |
| 1 1 2 1 | 31 41 1 1 | 93 41 | 5453 | 0.094823 |
| 1 1 2 1 | 32 41 1 1 | 94 41 | 5454 | 0.154884 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | 5457 | -0.146826 |
| 4 1 3 1 | 16 42 1 1 | 134 42 | 5628 | -0.090095 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.188290
Printed all double excitations greater than 0.067431
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1403 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.6349 %
Double Excitation Contribution : 10.3651 %
||T1||/||T2|| : 2.9407
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.465274 |
| 2 1 | 2 2 | 33 | | 0.801160 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 43 1 1 | 3 43 | 5631 | -0.142258 |
| 1 1 2 1 | 32 41 1 1 | 94 41 | 5454 | 0.088992 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | 5457 | -0.084032 |
| 4 1 3 1 | 13 42 1 1 | 131 42 | 5625 | -0.095741 |
| 4 1 3 1 | 15 42 1 1 | 133 42 | 5627 | 0.097081 |
| 4 1 3 1 | 16 42 1 1 | 134 42 | 5628 | 0.141567 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.189351
Printed all double excitations greater than 0.064390
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.7698 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.8017 %
Double Excitation Contribution : 11.1983 %
||T1||/||T2|| : 2.8160
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 2 | 34 | | 0.929170 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 6 44 2 1 | 37 44 | 5799 | -0.085536 |
| 2 1 1 1 | 7 44 2 1 | 38 44 | 5800 | 0.074731 |
| 2 1 1 1 | 8 44 2 1 | 39 44 | 5801 | 0.074016 |
| 2 1 1 1 | 9 44 2 1 | 40 44 | 5802 | 0.170998 |
| 2 1 1 1 | 12 44 2 1 | 43 44 | 5805 | -0.157919 |
| 2 1 1 1 | 13 44 2 1 | 44 44 | 5806 | 0.078181 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.188469
Printed all double excitations greater than 0.066928
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 71958
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 0.1290692306 3.5121524223
2 0.2135149355 5.8100369433
3 0.2384990834 6.4898901914
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -104.781954969454858
@@ 2 2 -104.697509264550831
@@ 2 3 -104.672525116633906
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5122 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4043 %
Double Excitation Contribution (+/-): 0.0303 % / 1.5654 %
||T1||/||T2|| : 7.8529
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.749904 |
| 2 1 | 2 2 | 33 | | -0.584669 |
| 2 1 | 4 2 | 35 | | 0.211356 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.031285 |
| 1 1 2 1 | 29 41 1 1 | 91 41 | (-) 5451 | 0.039368 |
| 1 1 2 1 | 31 41 1 1 | 93 41 | (-) 5453 | -0.036865 |
| 1 1 2 1 | 32 41 1 1 | 94 41 | (-) 5454 | -0.052940 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | 0.054420 |
| 4 1 3 1 | 13 42 1 1 | 131 42 | (-) 5625 | -0.025647 |
| 4 1 3 1 | 16 42 1 1 | 134 42 | (-) 5628 | 0.027499 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.198398
Printed all double excitations greater than 0.025264
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8100 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6004 %
Double Excitation Contribution (+/-): 0.0222 % / 2.3774 %
||T1||/||T2|| : 6.3776
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.617754 |
| 2 1 | 2 2 | 33 | | 0.638921 |
| 2 1 | 3 2 | 34 | | -0.298508 |
| 2 1 | 4 2 | 35 | | -0.289525 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.037633 |
| 1 1 2 1 | 29 41 1 1 | 91 41 | (-) 5451 | 0.039529 |
| 1 1 2 1 | 31 41 1 1 | 93 41 | (-) 5453 | -0.038169 |
| 1 1 2 1 | 32 41 1 1 | 94 41 | (-) 5454 | -0.069010 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | 0.067856 |
| 4 1 3 1 | 13 42 1 1 | 131 42 | (-) 5625 | 0.035960 |
| 4 1 3 1 | 16 42 1 1 | 134 42 | (-) 5628 | -0.039552 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.197586
Printed all double excitations greater than 0.030981
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.4899 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7483 %
Double Excitation Contribution (+/-): 0.0322 % / 2.2195 %
||T1||/||T2|| : 6.5887
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 2 | 33 | | 0.376324 |
| 2 1 | 3 2 | 34 | | 0.889146 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.030279 |
| 2 1 1 1 | 6 44 2 1 | 37 44 | (-) 5799 | 0.052156 |
| 2 1 1 1 | 8 44 2 1 | 39 44 | (-) 5801 | -0.048228 |
| 2 1 1 1 | 9 44 2 1 | 40 44 | (-) 5802 | -0.067916 |
| 2 1 1 1 | 12 44 2 1 | 43 44 | (-) 5805 | 0.068321 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.197735
Printed all double excitations greater than 0.030011
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 36046
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 0.1478199599 4.0223857240
2 0.2256516266 6.1402931090
3 0.2487839129 6.7697546403
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -104.763204240064042
@@ 3 2 -104.685372573409111
@@ 3 3 -104.662240287069309
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0224 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.6327 %
Double Excitation Contribution : 11.3673 %
||T1||/||T2|| : 2.7923
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.817764 |
| 3 1 | 2 2 | 33 | | -0.457285 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 43 1 1 | 3 43 | 5631 | 0.081395 |
| 1 1 3 1 | 13 41 1 1 | 91 41 | 5451 | -0.105034 |
| 1 1 3 1 | 15 41 1 1 | 93 41 | 5453 | 0.094823 |
| 1 1 3 1 | 16 41 1 1 | 94 41 | 5454 | 0.154884 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | 5457 | -0.146826 |
| 1 1 3 1 | 56 42 1 1 | 134 42 | 5628 | -0.090095 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.188290
Printed all double excitations greater than 0.067431
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1403 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.6349 %
Double Excitation Contribution : 10.3651 %
||T1||/||T2|| : 2.9407
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.465274 |
| 3 1 | 2 2 | 33 | | 0.801160 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 43 1 1 | 3 43 | 5631 | -0.142258 |
| 1 1 3 1 | 16 41 1 1 | 94 41 | 5454 | 0.088992 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | 5457 | -0.084032 |
| 1 1 3 1 | 53 42 1 1 | 131 42 | 5625 | -0.095741 |
| 1 1 3 1 | 55 42 1 1 | 133 42 | 5627 | 0.097081 |
| 1 1 3 1 | 56 42 1 1 | 134 42 | 5628 | 0.141567 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.189351
Printed all double excitations greater than 0.064390
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.7698 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.8017 %
Double Excitation Contribution : 11.1983 %
||T1||/||T2|| : 2.8160
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 2 | 34 | | 0.929170 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 6 44 2 1 | 37 44 | 5799 | -0.085536 |
| 3 1 1 1 | 7 44 2 1 | 38 44 | 5800 | 0.074731 |
| 3 1 1 1 | 8 44 2 1 | 39 44 | 5801 | 0.074016 |
| 3 1 1 1 | 9 44 2 1 | 40 44 | 5802 | 0.170998 |
| 3 1 1 1 | 12 44 2 1 | 43 44 | 5805 | -0.157919 |
| 3 1 1 1 | 13 44 2 1 | 44 44 | 5806 | 0.078181 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.188469
Printed all double excitations greater than 0.066928
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 71958
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 0.1290692306 3.5121524223
2 0.2135149355 5.8100369433
3 0.2384990834 6.4898901914
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -104.781954969454873
@@ 3 2 -104.697509264550860
@@ 3 3 -104.672525116633921
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5122 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4043 %
Double Excitation Contribution (+/-): 0.0303 % / 1.5654 %
||T1||/||T2|| : 7.8529
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.749904 |
| 3 1 | 2 2 | 33 | | -0.584669 |
| 3 1 | 4 2 | 35 | | 0.211356 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.031285 |
| 1 1 3 1 | 13 41 1 1 | 91 41 | (-) 5451 | 0.039368 |
| 1 1 3 1 | 15 41 1 1 | 93 41 | (-) 5453 | -0.036865 |
| 1 1 3 1 | 16 41 1 1 | 94 41 | (-) 5454 | -0.052940 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | 0.054420 |
| 1 1 3 1 | 53 42 1 1 | 131 42 | (-) 5625 | -0.025647 |
| 1 1 3 1 | 56 42 1 1 | 134 42 | (-) 5628 | 0.027499 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.198398
Printed all double excitations greater than 0.025264
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8100 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6004 %
Double Excitation Contribution (+/-): 0.0222 % / 2.3774 %
||T1||/||T2|| : 6.3776
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.617754 |
| 3 1 | 2 2 | 33 | | 0.638921 |
| 3 1 | 3 2 | 34 | | -0.298508 |
| 3 1 | 4 2 | 35 | | -0.289525 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.037633 |
| 1 1 3 1 | 13 41 1 1 | 91 41 | (-) 5451 | 0.039529 |
| 1 1 3 1 | 15 41 1 1 | 93 41 | (-) 5453 | -0.038169 |
| 1 1 3 1 | 16 41 1 1 | 94 41 | (-) 5454 | -0.069010 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | 0.067856 |
| 1 1 3 1 | 53 42 1 1 | 131 42 | (-) 5625 | 0.035960 |
| 1 1 3 1 | 56 42 1 1 | 134 42 | (-) 5628 | -0.039552 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.197586
Printed all double excitations greater than 0.030981
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.4899 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7483 %
Double Excitation Contribution (+/-): 0.0322 % / 2.2195 %
||T1||/||T2|| : 6.5887
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 2 | 33 | | 0.376324 |
| 3 1 | 3 2 | 34 | | 0.889146 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.030279 |
| 3 1 1 1 | 6 44 2 1 | 37 44 | (-) 5799 | 0.052156 |
| 3 1 1 1 | 8 44 2 1 | 39 44 | (-) 5801 | -0.048228 |
| 3 1 1 1 | 9 44 2 1 | 40 44 | (-) 5802 | -0.067916 |
| 3 1 1 1 | 12 44 2 1 | 43 44 | (-) 5805 | 0.068321 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.197735
Printed all double excitations greater than 0.030011
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 34406
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 0.2445757117 6.6552436584
2 0.4204075094 11.4398702633
3 0.4757943984 12.9470241805
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -104.666448488350042
@@ 4 2 -104.490616690597946
@@ 4 3 -104.435229801585464
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6552 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.8559 %
Double Excitation Contribution : 11.1441 %
||T1||/||T2|| : 2.8237
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 17 | | 0.929711 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 31 2 1 | 21 31 | 20797 | -0.109128 |
| 4 1 1 1 | 7 31 2 1 | 23 31 | 20799 | 0.100098 |
| 4 1 1 1 | 8 31 2 1 | 24 31 | 20800 | 0.161072 |
| 4 1 1 1 | 11 31 2 1 | 27 31 | 20803 | -0.155417 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.188527
Printed all double excitations greater than 0.066766
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4399 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.6724 %
Double Excitation Contribution : 90.3276 %
||T1||/||T2|| : 0.3272
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 18 | | -0.260965 |
| 4 1 | 3 2 | 19 | | 0.148961 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 32 32 | 4186 | -0.301384 |
| 3 2 1 1 | 2 1 2 2 | 33 32 | 4187 | 0.334129 |
| 3 2 1 1 | 4 1 2 2 | 35 32 | 4189 | -0.192875 |
| 3 2 1 1 | 1 2 2 2 | 32 33 | 4320 | 0.334129 |
| 3 2 1 1 | 2 2 2 2 | 33 33 | 4321 | -0.344010 |
| 3 2 1 1 | 1 4 2 2 | 32 35 | 4588 | -0.192875 |
| 4 1 1 1 | 8 31 2 1 | 24 31 | 20800 | 0.264456 |
| 4 1 1 1 | 11 31 2 1 | 27 31 | 20803 | -0.203299 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8417
Printed all single excitations greater than 0.062201
Printed all double excitations greater than 0.190082
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.9470 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.2805 %
Double Excitation Contribution : 20.7195 %
||T1||/||T2|| : 1.9561
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 18 | | 0.875515 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 32 32 | 4186 | -0.194429 |
| 3 2 1 1 | 2 1 2 2 | 33 32 | 4187 | 0.147196 |
| 3 2 1 1 | 1 2 2 2 | 32 33 | 4320 | 0.147198 |
| 4 1 1 1 | 7 33 1 1 | 7 33 | 20971 | -0.115323 |
| 4 1 1 1 | 9 33 1 1 | 9 33 | 20973 | 0.107645 |
| 4 1 1 1 | 10 33 1 1 | 10 33 | 20974 | 0.138923 |
| 4 1 1 1 | 13 33 1 1 | 13 33 | 20977 | -0.138607 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9545
Printed all single excitations greater than 0.178079
Printed all double excitations greater than 0.091037
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 68718
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 0.2435548167 6.6274636944
2 0.4231982638 11.5158105527
3 0.4657920237 12.6748457186
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -104.667469383273158
@@ 4 2 -104.487825936230379
@@ 4 3 -104.445232176317475
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6275 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6332 %
Double Excitation Contribution (+/-): 0.0274 % / 2.3395 %
||T1||/||T2|| : 6.4226
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 17 | | 0.972241 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 31 2 1 | 21 31 | (-) 20797 | 0.054969 |
| 4 1 1 1 | 6 31 2 1 | 22 31 | (-) 20798 | -0.031092 |
| 4 1 1 1 | 7 31 2 1 | 23 31 | (-) 20799 | -0.050525 |
| 4 1 1 1 | 8 31 2 1 | 24 31 | (-) 20800 | -0.078986 |
| 4 1 1 1 | 11 31 2 1 | 27 31 | (-) 20803 | 0.078636 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.197619
Printed all double excitations greater than 0.030769
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5158 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0444 %
Double Excitation Contribution (+/-): 0.1169 % / 99.8386 %
||T1||/||T2|| : 0.0211
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 64 | | -0.009904 |
| 2 3 | 2 1 | 65 | | 0.009609 |
| 2 3 | 4 1 | 67 | | -0.004452 |
| 3 2 | 1 1 | 33 | | 0.009907 |
| 3 2 | 2 1 | 34 | | -0.009611 |
| 3 2 | 4 1 | 36 | | 0.004452 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 32 32 | (-) 4186 | -0.363183 |
| 3 2 1 1 | 2 1 2 2 | 33 32 | (-) 4187 | 0.393537 |
| 3 2 1 1 | 4 1 2 2 | 35 32 | (-) 4189 | -0.224246 |
| 3 2 1 1 | 1 2 2 2 | 32 33 | (-) 4320 | 0.393546 |
| 3 2 1 1 | 2 2 2 2 | 33 33 | (-) 4321 | -0.390347 |
| 3 2 1 1 | 1 4 2 2 | 32 35 | (-) 4588 | -0.224246 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8337
Printed all single excitations greater than 0.004216
Printed all double excitations greater than 0.199956
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.6748 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0017 %
Double Excitation Contribution (+/-): 0.0471 % / 5.9511 %
||T1||/||T2|| : 3.9587
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 18 | | 0.954201 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 6 31 2 1 | 22 31 | (-) 20798 | 0.049132 |
| 4 1 1 1 | 8 31 2 1 | 24 31 | (-) 20800 | 0.124497 |
| 4 1 1 1 | 11 31 2 1 | 27 31 | (-) 20803 | -0.103469 |
| 4 1 1 1 | 12 31 2 1 | 28 31 | (-) 20804 | 0.101756 |
| 4 1 1 1 | 7 33 1 1 | 7 33 | (-) 20971 | 0.049235 |
| 4 1 1 1 | 13 33 1 1 | 13 33 | (-) 20977 | 0.049956 |
| 3 1 2 1 | 1 31 1 1 | 33 31 | (-) 20809 | -0.049210 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.193909
Printed all double excitations greater than 0.048983
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 174
Number of t2 amplitudes : 37780
Total number of amplitudes in ccsd : 37954
Iter. 1: Coupled cluster RSTAR energy : -104.9110242000092086
Iter. 1: Coupled cluster CC3 energy : -104.9177604149930687
Iter. 2: Coupled cluster CC3 energy : -104.9176861626703072
Iter. 3: Coupled cluster CC3 energy : -104.9181348782826007
Iter. 4: Coupled cluster CC3 energy : -104.9181134612988586
Iter. 5: Coupled cluster CC3 energy : -104.9180934354224064
Iter. 6: Coupled cluster CC3 energy : -104.9180925677704863
Iter. 7: Coupled cluster CC3 energy : -104.9180923307554281
Iter. 8: Coupled cluster CC3 energy : -104.9180913487200115
Iter. 9: Coupled cluster CC3 energy : -104.9180915079473664
Iter. 10: Coupled cluster CC3 energy : -104.9180910951227759
Iter. 11: Coupled cluster CC3 energy : -104.9180910171954793
Iter. 12: Coupled cluster CC3 energy : -104.9180909865804381
Iter. 13: Coupled cluster CC3 energy : -104.9180909701781417
Iter. 14: Coupled cluster CC3 energy : -104.9180909655286058
CC3 energy converged to within 0.10D-07 is -104.918090965529
Final 2-norm of the CC vector function: 8.62690849D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -104.6513549174
Total RSTAR energy: -104.9110242000
Total CC3 energy: -104.9180909655
+--------------------------------------------+
! 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: 37954
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= 0.192448
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1334915598 3.6324901218
2 0.1723975527 4.6911760427
3 0.1871359199 5.0922274160
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -104.784599405753852
@@ 1 2 -104.745693412852319
@@ 1 3 -104.730955045625009
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6325 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.7731 %
Double Excitation Contribution : 12.2269 %
||T1||/||T2|| : 2.6793
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | 0.825198 |
| 1 1 | 2 2 | 58 | | 0.205962 |
| 1 1 | 3 2 | 59 | | -0.376769 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 57 57 | 1653 | -0.118836 |
| 1 1 1 1 | 3 1 2 2 | 59 57 | 1768 | 0.169351 |
| 1 1 1 1 | 4 1 2 2 | 60 57 | 1827 | 0.137385 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | 2010 | -0.161036 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.187375
Printed all double excitations greater than 0.069934
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.6912 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4825 %
Double Excitation Contribution : 10.5175 %
||T1||/||T2|| : 2.9168
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | -0.201696 |
| 1 1 | 2 2 | 58 | | 0.644372 |
| 1 1 | 4 2 | 60 | | 0.551480 |
| 1 1 | 8 2 | 64 | | 0.239749 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 58 57 | 1710 | -0.096784 |
| 1 1 1 1 | 4 1 2 2 | 60 57 | 1827 | -0.104560 |
| 1 1 1 1 | 3 2 2 2 | 59 58 | 1769 | 0.070422 |
| 1 1 1 1 | 4 2 2 2 | 60 58 | 1828 | 0.128691 |
| 1 1 1 1 | 7 2 2 2 | 63 58 | 2011 | -0.102976 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9327
Printed all single excitations greater than 0.189190
Printed all double excitations greater than 0.064861
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.0922 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.8881 %
Double Excitation Contribution : 13.1119 %
||T1||/||T2|| : 2.5742
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 58 | | 0.553648 |
| 1 1 | 4 2 | 60 | | -0.416977 |
| 1 1 | 6 2 | 62 | | -0.415791 |
| 1 1 | 7 2 | 63 | | 0.257987 |
| 1 1 | 8 2 | 64 | | -0.308967 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 58 57 | 1710 | -0.082134 |
| 1 1 1 1 | 4 2 2 2 | 60 58 | 1828 | 0.148914 |
| 1 1 1 1 | 7 2 2 2 | 63 58 | 2011 | -0.150979 |
| 1 1 1 1 | 8 2 2 2 | 64 58 | 2074 | 0.098364 |
| 1 1 1 1 | 13 2 2 2 | 69 58 | 2404 | -0.074365 |
| 1 1 1 1 | 6 4 2 2 | 62 60 | 1951 | -0.076708 |
| 1 1 1 1 | 7 6 2 2 | 63 62 | 2015 | 0.082305 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9460
Printed all single excitations greater than 0.186428
Printed all double excitations greater than 0.072421
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= 0.187136
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.133499 3.632689
2 0.172405 4.691373
3 0.187144 5.092441
Converged root to diff. -0.000008 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -104.730947195132515
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6327 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.7732 %
Double Excitation Contribution : 12.2268 %
||T1||/||T2|| : 2.6793
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | 0.825199 |
| 1 1 | 2 2 | 58 | | 0.205959 |
| 1 1 | 3 2 | 59 | | -0.376770 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 57 57 | 1653 | -0.118836 |
| 1 1 1 1 | 3 1 2 2 | 59 57 | 1768 | 0.169351 |
| 1 1 1 1 | 4 1 2 2 | 60 57 | 1827 | 0.137383 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | 2010 | -0.161036 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.187375
Printed all double excitations greater than 0.069934
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.6914 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4827 %
Double Excitation Contribution : 10.5173 %
||T1||/||T2|| : 2.9169
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | -0.201735 |
| 1 1 | 2 2 | 58 | | 0.644304 |
| 1 1 | 4 2 | 60 | | 0.551515 |
| 1 1 | 8 2 | 64 | | 0.239775 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 58 57 | 1710 | -0.096778 |
| 1 1 1 1 | 4 1 2 2 | 60 57 | 1827 | -0.104570 |
| 1 1 1 1 | 3 2 2 2 | 59 58 | 1769 | 0.070416 |
| 1 1 1 1 | 4 2 2 2 | 60 58 | 1828 | 0.128674 |
| 1 1 1 1 | 7 2 2 2 | 63 58 | 2011 | -0.102958 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9327
Printed all single excitations greater than 0.189191
Printed all double excitations greater than 0.064861
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.0924 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.8872 %
Double Excitation Contribution : 13.1128 %
||T1||/||T2|| : 2.5741
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 58 | | 0.553767 |
| 1 1 | 4 2 | 60 | | -0.416883 |
| 1 1 | 6 2 | 62 | | -0.415771 |
| 1 1 | 7 2 | 63 | | 0.257958 |
| 1 1 | 8 2 | 64 | | -0.308926 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 58 57 | 1710 | -0.082150 |
| 1 1 1 1 | 4 2 2 2 | 60 58 | 1828 | 0.148938 |
| 1 1 1 1 | 7 2 2 2 | 63 58 | 2011 | -0.150999 |
| 1 1 1 1 | 8 2 2 2 | 64 58 | 2074 | 0.098370 |
| 1 1 1 1 | 13 2 2 2 | 69 58 | 2404 | -0.074372 |
| 1 1 1 1 | 6 4 2 2 | 62 60 | 1951 | -0.076706 |
| 1 1 1 1 | 7 6 2 2 | 63 62 | 2015 | 0.082302 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9460
Printed all single excitations greater than 0.186427
Printed all double excitations greater than 0.072423
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= 0.172405
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.133526 3.633439
2 0.172427 4.691984
Converged root to diff. -0.000022 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -104.745663713884625
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6334 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.7843 %
Double Excitation Contribution : 12.2157 %
||T1||/||T2|| : 2.6807
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | 0.825246 |
| 1 1 | 2 2 | 58 | | 0.205990 |
| 1 1 | 3 2 | 59 | | -0.376795 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 57 57 | 1653 | -0.118757 |
| 1 1 1 1 | 3 1 2 2 | 59 57 | 1768 | 0.169246 |
| 1 1 1 1 | 4 1 2 2 | 60 57 | 1827 | 0.137344 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | 2010 | -0.160966 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.187387
Printed all double excitations greater than 0.069902
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.6920 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4890 %
Double Excitation Contribution : 10.5110 %
||T1||/||T2|| : 2.9178
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | -0.201940 |
| 1 1 | 2 2 | 58 | | 0.644283 |
| 1 1 | 4 2 | 60 | | 0.551510 |
| 1 1 | 8 2 | 64 | | 0.239800 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 58 57 | 1710 | -0.096736 |
| 1 1 1 1 | 4 1 2 2 | 60 57 | 1827 | -0.104555 |
| 1 1 1 1 | 3 2 2 2 | 59 58 | 1769 | 0.070379 |
| 1 1 1 1 | 4 2 2 2 | 60 58 | 1828 | 0.128640 |
| 1 1 1 1 | 7 2 2 2 | 63 58 | 2011 | -0.102918 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9327
Printed all single excitations greater than 0.189197
Printed all double excitations greater than 0.064841
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.133526
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.133592 3.635222
Converged root to diff. -0.000066 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -104.784499012146782
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6352 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.8131 %
Double Excitation Contribution : 12.1869 %
||T1||/||T2|| : 2.6843
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | 0.825405 |
| 1 1 | 2 2 | 58 | | 0.206007 |
| 1 1 | 3 2 | 59 | | -0.376823 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 57 57 | 1653 | -0.118620 |
| 1 1 1 1 | 3 1 2 2 | 59 57 | 1768 | 0.169014 |
| 1 1 1 1 | 4 1 2 2 | 60 57 | 1827 | 0.137206 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | 2010 | -0.160741 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.187417
Printed all double excitations greater than 0.069819
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 75734
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= 0.191918
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1030313959 2.8036268983
2 0.1206408314 3.2828040136
3 0.1864590933 5.0738100279
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -104.815059569673124
@@ 1 2 -104.797450134166780
@@ 1 3 -104.731631872202485
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8036 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3751 %
Double Excitation Contribution (+/-): 0.0863 % / 0.5386 %
||T1||/||T2|| : 12.6107
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | 0.518515 |
| 1 1 | 2 2 | 58 | | -0.236262 |
| 1 1 | 3 2 | 59 | | -0.296427 |
| 1 1 | 4 2 | 60 | | -0.553937 |
| 1 1 | 7 2 | 63 | | 0.414629 |
| 1 1 | 8 2 | 64 | | -0.260738 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | -0.025173 |
| 1 1 1 1 | 7 4 2 2 | 63 60 | (-) 2013 | 0.019064 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.199374
Printed all double excitations greater than 0.015810
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.2828 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7357 %
Double Excitation Contribution (+/-): 0.0670 % / 2.1973 %
||T1||/||T2|| : 6.5698
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | 0.624374 |
| 1 1 | 2 2 | 58 | | 0.363417 |
| 1 1 | 3 2 | 59 | | -0.406739 |
| 1 1 | 4 2 | 60 | | 0.387725 |
| 1 1 | 8 2 | 64 | | 0.320945 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 58 57 | (-) 1710 | 0.042243 |
| 1 1 1 1 | 4 1 2 2 | 60 57 | (-) 1827 | 0.074966 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | -0.059994 |
| 1 1 1 1 | 4 3 2 2 | 60 59 | (-) 1829 | -0.047643 |
| 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | 0.032577 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.197723
Printed all double excitations greater than 0.030095
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.0738 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7846 %
Double Excitation Contribution (+/-): 0.0377 % / 3.1776 %
||T1||/||T2|| : 5.4864
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | -0.208049 |
| 1 1 | 2 2 | 58 | | 0.796297 |
| 1 1 | 4 2 | 60 | | -0.231254 |
| 1 1 | 6 2 | 62 | | -0.369694 |
| 1 1 | 8 2 | 64 | | -0.212080 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 58 57 | (-) 1710 | 0.041448 |
| 1 1 1 1 | 3 2 2 2 | 59 58 | (-) 1769 | 0.043153 |
| 1 1 1 1 | 4 2 2 2 | 60 58 | (-) 1828 | 0.092852 |
| 1 1 1 1 | 7 2 2 2 | 63 58 | (-) 2011 | -0.086459 |
| 1 1 1 1 | 8 2 2 2 | 64 58 | (-) 2074 | 0.047277 |
| 1 1 1 1 | 13 2 2 2 | 69 58 | (-) 2404 | -0.036089 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.196758
Printed all double excitations greater than 0.035863
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= 0.186459
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.103033 2.803671
2 0.120644 3.282888
3 0.186463 5.073929
Converged root to diff. -0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -104.731627501161654
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8037 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3751 %
Double Excitation Contribution (+/-): 0.0863 % / 0.5386 %
||T1||/||T2|| : 12.6106
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | 0.518542 |
| 1 1 | 2 2 | 58 | | -0.236245 |
| 1 1 | 3 2 | 59 | | -0.296445 |
| 1 1 | 4 2 | 60 | | -0.553922 |
| 1 1 | 7 2 | 63 | | 0.414624 |
| 1 1 | 8 2 | 64 | | -0.260725 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | -0.025176 |
| 1 1 1 1 | 7 4 2 2 | 63 60 | (-) 2013 | 0.019063 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.199374
Printed all double excitations greater than 0.015810
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.2829 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7356 %
Double Excitation Contribution (+/-): 0.0670 % / 2.1973 %
||T1||/||T2|| : 6.5698
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | 0.624411 |
| 1 1 | 2 2 | 58 | | 0.363398 |
| 1 1 | 3 2 | 59 | | -0.406759 |
| 1 1 | 4 2 | 60 | | 0.387689 |
| 1 1 | 8 2 | 64 | | 0.320929 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 58 57 | (-) 1710 | 0.042243 |
| 1 1 1 1 | 4 1 2 2 | 60 57 | (-) 1827 | 0.074968 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | -0.059996 |
| 1 1 1 1 | 4 3 2 2 | 60 59 | (-) 1829 | -0.047643 |
| 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | 0.032577 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.197723
Printed all double excitations greater than 0.030096
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.0739 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7846 %
Double Excitation Contribution (+/-): 0.0377 % / 3.1776 %
||T1||/||T2|| : 5.4864
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | -0.208050 |
| 1 1 | 2 2 | 58 | | 0.796296 |
| 1 1 | 4 2 | 60 | | -0.231255 |
| 1 1 | 6 2 | 62 | | -0.369693 |
| 1 1 | 8 2 | 64 | | -0.212081 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 58 57 | (-) 1710 | 0.041448 |
| 1 1 1 1 | 3 2 2 2 | 59 58 | (-) 1769 | 0.043153 |
| 1 1 1 1 | 4 2 2 2 | 60 58 | (-) 1828 | 0.092852 |
| 1 1 1 1 | 7 2 2 2 | 63 58 | (-) 2011 | -0.086459 |
| 1 1 1 1 | 8 2 2 2 | 64 58 | (-) 2074 | 0.047277 |
| 1 1 1 1 | 13 2 2 2 | 69 58 | (-) 2404 | -0.036089 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.196758
Printed all double excitations greater than 0.035863
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= 0.120644
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.103066 2.804568
2 0.120736 3.285385
Converged root to diff. -0.000092 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -104.797355279168599
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8046 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3760 %
Double Excitation Contribution (+/-): 0.0861 % / 0.5379 %
||T1||/||T2|| : 12.6196
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | 0.518903 |
| 1 1 | 2 2 | 58 | | -0.236049 |
| 1 1 | 3 2 | 59 | | -0.296681 |
| 1 1 | 4 2 | 60 | | -0.553710 |
| 1 1 | 7 2 | 63 | | 0.414547 |
| 1 1 | 8 2 | 64 | | -0.260537 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | -0.025186 |
| 1 1 1 1 | 7 4 2 2 | 63 60 | (-) 2013 | 0.019023 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.199375
Printed all double excitations greater than 0.015799
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.2854 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7458 %
Double Excitation Contribution (+/-): 0.0668 % / 2.1874 %
||T1||/||T2|| : 6.5850
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | 0.625016 |
| 1 1 | 2 2 | 58 | | 0.363144 |
| 1 1 | 3 2 | 59 | | -0.407100 |
| 1 1 | 4 2 | 60 | | 0.387146 |
| 1 1 | 8 2 | 64 | | 0.320675 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 58 57 | (-) 1710 | 0.042157 |
| 1 1 1 1 | 4 1 2 2 | 60 57 | (-) 1827 | 0.074800 |
| 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | -0.059872 |
| 1 1 1 1 | 4 3 2 2 | 60 59 | (-) 1829 | -0.047527 |
| 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | 0.032501 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.197733
Printed all double excitations greater than 0.030028
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.103066
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.103071 2.804705
Converged root to diff. -0.000005 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -104.815019940151771
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8047 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3760 %
Double Excitation Contribution (+/-): 0.0861 % / 0.5379 %
||T1||/||T2|| : 12.6196
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 57 | | 0.518903 |
| 1 1 | 2 2 | 58 | | -0.236049 |
| 1 1 | 3 2 | 59 | | -0.296681 |
| 1 1 | 4 2 | 60 | | -0.553710 |
| 1 1 | 7 2 | 63 | | 0.414547 |
| 1 1 | 8 2 | 64 | | -0.260537 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | -0.025186 |
| 1 1 1 1 | 7 4 2 2 | 63 60 | (-) 2013 | 0.019023 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.199375
Printed all double excitations greater than 0.015799
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 36046
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= 0.248784
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1412003302 3.8422564345
2 0.2196133354 5.9759828466
3 0.2418552739 6.5812167820
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -104.776890635372297
@@ 2 2 -104.698477630151856
@@ 2 3 -104.676235691602145
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8423 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.4355 %
Double Excitation Contribution : 14.5645 %
||T1||/||T2|| : 2.4220
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.801533 |
| 2 1 | 2 2 | 33 | | -0.450203 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 43 1 1 | 3 43 | 5631 | 0.094708 |
| 1 1 2 1 | 29 41 1 1 | 91 41 | 5451 | -0.113969 |
| 1 1 2 1 | 31 41 1 1 | 93 41 | 5453 | 0.101591 |
| 1 1 2 1 | 32 41 1 1 | 94 41 | 5454 | 0.177250 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | 5457 | -0.169895 |
| 4 1 3 1 | 16 42 1 1 | 134 42 | 5628 | -0.103414 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.184863
Printed all double excitations greater than 0.076327
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9760 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.5654 %
Double Excitation Contribution : 13.4346 %
||T1||/||T2|| : 2.5384
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.458829 |
| 2 1 | 2 2 | 33 | | 0.787862 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 43 1 1 | 3 43 | 5631 | -0.164767 |
| 1 1 2 1 | 32 41 1 1 | 94 41 | 5454 | 0.101967 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | 5457 | -0.098038 |
| 4 1 3 1 | 13 42 1 1 | 131 42 | 5625 | -0.104830 |
| 4 1 3 1 | 15 42 1 1 | 133 42 | 5627 | 0.103728 |
| 4 1 3 1 | 16 42 1 1 | 134 42 | 5628 | 0.164320 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.186081
Printed all double excitations greater than 0.073306
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.5812 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.3742 %
Double Excitation Contribution : 14.6258 %
||T1||/||T2|| : 2.4160
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 2 | 34 | | 0.910174 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 6 44 2 1 | 37 44 | 5799 | -0.094189 |
| 2 1 1 1 | 7 44 2 1 | 38 44 | 5800 | 0.083526 |
| 2 1 1 1 | 8 44 2 1 | 39 44 | 5801 | 0.079994 |
| 2 1 1 1 | 9 44 2 1 | 40 44 | 5802 | 0.197028 |
| 2 1 1 1 | 12 44 2 1 | 43 44 | 5805 | -0.183660 |
| 2 1 1 1 | 13 44 2 1 | 44 44 | 5806 | 0.102399 |
| 2 1 1 1 | 18 44 2 1 | 49 44 | 5811 | -0.077503 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.184796
Printed all double excitations greater than 0.076487
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= 0.241855
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.141213 3.842592
2 0.219624 5.976287
3 0.241868 6.581561
Converged root to diff. -0.000013 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -104.676223053263740
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8426 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.4356 %
Double Excitation Contribution : 14.5644 %
||T1||/||T2|| : 2.4220
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.801538 |
| 2 1 | 2 2 | 33 | | -0.450198 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 43 1 1 | 3 43 | 5631 | 0.094707 |
| 1 1 2 1 | 29 41 1 1 | 91 41 | 5451 | -0.113971 |
| 1 1 2 1 | 31 41 1 1 | 93 41 | 5453 | 0.101592 |
| 1 1 2 1 | 32 41 1 1 | 94 41 | 5454 | 0.177251 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | 5457 | -0.169896 |
| 4 1 3 1 | 16 42 1 1 | 134 42 | 5628 | -0.103412 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.184863
Printed all double excitations greater than 0.076327
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9763 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.5655 %
Double Excitation Contribution : 13.4345 %
||T1||/||T2|| : 2.5384
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.458822 |
| 2 1 | 2 2 | 33 | | 0.787865 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 43 1 1 | 3 43 | 5631 | -0.164767 |
| 1 1 2 1 | 32 41 1 1 | 94 41 | 5454 | 0.101967 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | 5457 | -0.098037 |
| 4 1 3 1 | 13 42 1 1 | 131 42 | 5625 | -0.104833 |
| 4 1 3 1 | 15 42 1 1 | 133 42 | 5627 | 0.103731 |
| 4 1 3 1 | 16 42 1 1 | 134 42 | 5628 | 0.164319 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.186081
Printed all double excitations greater than 0.073306
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.5816 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.3740 %
Double Excitation Contribution : 14.6260 %
||T1||/||T2|| : 2.4160
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 2 | 34 | | 0.910174 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 6 44 2 1 | 37 44 | 5799 | -0.094189 |
| 2 1 1 1 | 7 44 2 1 | 38 44 | 5800 | 0.083526 |
| 2 1 1 1 | 8 44 2 1 | 39 44 | 5801 | 0.079993 |
| 2 1 1 1 | 9 44 2 1 | 40 44 | 5802 | 0.197030 |
| 2 1 1 1 | 12 44 2 1 | 43 44 | 5805 | -0.183661 |
| 2 1 1 1 | 13 44 2 1 | 44 44 | 5806 | 0.102401 |
| 2 1 1 1 | 18 44 2 1 | 49 44 | 5811 | -0.077503 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.184796
Printed all double excitations greater than 0.076488
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= 0.219624
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.141256 3.843777
2 0.219665 5.977378
Converged root to diff. -0.000040 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -104.698426365035232
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8438 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.4526 %
Double Excitation Contribution : 14.5474 %
||T1||/||T2|| : 2.4236
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.801630 |
| 2 1 | 2 2 | 33 | | -0.450224 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 43 1 1 | 3 43 | 5631 | 0.094653 |
| 1 1 2 1 | 29 41 1 1 | 91 41 | 5451 | -0.113872 |
| 1 1 2 1 | 31 41 1 1 | 93 41 | 5453 | 0.101509 |
| 1 1 2 1 | 32 41 1 1 | 94 41 | 5454 | 0.177153 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | 5457 | -0.169804 |
| 4 1 3 1 | 16 42 1 1 | 134 42 | 5628 | -0.103360 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.184881
Printed all double excitations greater than 0.076282
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9774 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.5806 %
Double Excitation Contribution : 13.4194 %
||T1||/||T2|| : 2.5401
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.458855 |
| 2 1 | 2 2 | 33 | | 0.787945 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 43 1 1 | 3 43 | 5631 | -0.164671 |
| 1 1 2 1 | 32 41 1 1 | 94 41 | 5454 | 0.101898 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | 5457 | -0.097984 |
| 4 1 3 1 | 13 42 1 1 | 131 42 | 5625 | -0.104759 |
| 4 1 3 1 | 15 42 1 1 | 133 42 | 5627 | 0.103658 |
| 4 1 3 1 | 16 42 1 1 | 134 42 | 5628 | 0.164245 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.186097
Printed all double excitations greater than 0.073265
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.141256
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.141407 3.847868
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.141407
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.141406 3.847861
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 -104.776684672702970
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8479 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.5193 %
Double Excitation Contribution : 14.4807 %
||T1||/||T2|| : 2.4302
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.801984 |
| 2 1 | 2 2 | 33 | | -0.450342 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 43 1 1 | 3 43 | 5631 | 0.094379 |
| 1 1 2 1 | 29 41 1 1 | 91 41 | 5451 | -0.113657 |
| 1 1 2 1 | 31 41 1 1 | 93 41 | 5453 | 0.101313 |
| 1 1 2 1 | 32 41 1 1 | 94 41 | 5454 | 0.176775 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | 5457 | -0.169343 |
| 4 1 3 1 | 16 42 1 1 | 134 42 | 5628 | -0.103122 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.184953
Printed all double excitations greater than 0.076107
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 71958
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= 0.238499
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1257937481 3.4230220111
2 0.2085628577 5.6752840539
3 0.2339128750 6.3650931130
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -104.792297217416689
@@ 2 2 -104.709528107787733
@@ 2 3 -104.684178090539518
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4230 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8505 %
Double Excitation Contribution (+/-): 0.0324 % / 2.1171 %
||T1||/||T2|| : 6.7471
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.757260 |
| 2 1 | 2 2 | 33 | | -0.574523 |
| 2 1 | 4 2 | 35 | | 0.202745 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.036902 |
| 1 1 2 1 | 29 41 1 1 | 91 41 | (-) 5451 | 0.044834 |
| 1 1 2 1 | 31 41 1 1 | 93 41 | (-) 5453 | -0.041303 |
| 1 1 2 1 | 32 41 1 1 | 94 41 | (-) 5454 | -0.063749 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | 0.065318 |
| 4 1 3 1 | 16 42 1 1 | 134 42 | (-) 5628 | 0.033226 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.197839
Printed all double excitations greater than 0.029322
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.6753 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8389 %
Double Excitation Contribution (+/-): 0.0236 % / 3.1374 %
||T1||/||T2|| : 5.5349
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.590926 |
| 2 1 | 2 2 | 33 | | 0.665124 |
| 2 1 | 3 2 | 34 | | -0.283814 |
| 2 1 | 4 2 | 35 | | -0.289871 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.045416 |
| 1 1 2 1 | 29 41 1 1 | 91 41 | (-) 5451 | 0.042486 |
| 1 1 2 1 | 31 41 1 1 | 93 41 | (-) 5453 | -0.040215 |
| 1 1 2 1 | 32 41 1 1 | 94 41 | (-) 5454 | -0.080119 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | 0.079081 |
| 1 1 2 1 | 36 41 1 1 | 98 41 | (-) 5458 | -0.040518 |
| 4 1 3 1 | 13 42 1 1 | 131 42 | (-) 5625 | 0.041013 |
| 4 1 3 1 | 16 42 1 1 | 134 42 | (-) 5628 | -0.046828 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.196814
Printed all double excitations greater than 0.035559
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.3651 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0036 %
Double Excitation Contribution (+/-): 0.0347 % / 2.9616 %
||T1||/||T2|| : 5.6898
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 2 | 33 | | 0.360346 |
| 2 1 | 3 2 | 34 | | 0.893695 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 6 44 2 1 | 37 44 | (-) 5799 | 0.058760 |
| 2 1 1 1 | 8 44 2 1 | 39 44 | (-) 5801 | -0.053399 |
| 2 1 1 1 | 9 44 2 1 | 40 44 | (-) 5802 | -0.081394 |
| 2 1 1 1 | 12 44 2 1 | 43 44 | (-) 5805 | 0.081760 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.196981
Printed all double excitations greater than 0.034620
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= 0.233913
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.125796 3.423090
2 0.208566 5.675367
3 0.233915 6.365165
Converged root to diff. -0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -104.684175466629384
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4231 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8505 %
Double Excitation Contribution (+/-): 0.0324 % / 2.1171 %
||T1||/||T2|| : 6.7471
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.757256 |
| 2 1 | 2 2 | 33 | | -0.574528 |
| 2 1 | 4 2 | 35 | | 0.202746 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.036902 |
| 1 1 2 1 | 29 41 1 1 | 91 41 | (-) 5451 | 0.044833 |
| 1 1 2 1 | 31 41 1 1 | 93 41 | (-) 5453 | -0.041303 |
| 1 1 2 1 | 32 41 1 1 | 94 41 | (-) 5454 | -0.063749 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | 0.065318 |
| 4 1 3 1 | 16 42 1 1 | 134 42 | (-) 5628 | 0.033226 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.197839
Printed all double excitations greater than 0.029322
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.6754 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8389 %
Double Excitation Contribution (+/-): 0.0236 % / 3.1374 %
||T1||/||T2|| : 5.5349
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.590934 |
| 2 1 | 2 2 | 33 | | 0.665114 |
| 2 1 | 3 2 | 34 | | -0.283822 |
| 2 1 | 4 2 | 35 | | -0.289870 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.045415 |
| 1 1 2 1 | 29 41 1 1 | 91 41 | (-) 5451 | 0.042487 |
| 1 1 2 1 | 31 41 1 1 | 93 41 | (-) 5453 | -0.040216 |
| 1 1 2 1 | 32 41 1 1 | 94 41 | (-) 5454 | -0.080120 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | 0.079082 |
| 1 1 2 1 | 36 41 1 1 | 98 41 | (-) 5458 | -0.040518 |
| 4 1 3 1 | 13 42 1 1 | 131 42 | (-) 5625 | 0.041013 |
| 4 1 3 1 | 16 42 1 1 | 134 42 | (-) 5628 | -0.046828 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.196814
Printed all double excitations greater than 0.035559
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.3652 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0036 %
Double Excitation Contribution (+/-): 0.0347 % / 2.9616 %
||T1||/||T2|| : 5.6898
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 2 | 33 | | 0.360348 |
| 2 1 | 3 2 | 34 | | 0.893693 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 6 44 2 1 | 37 44 | (-) 5799 | 0.058760 |
| 2 1 1 1 | 8 44 2 1 | 39 44 | (-) 5801 | -0.053398 |
| 2 1 1 1 | 9 44 2 1 | 40 44 | (-) 5802 | -0.081394 |
| 2 1 1 1 | 12 44 2 1 | 43 44 | (-) 5805 | 0.081760 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.196981
Printed all double excitations greater than 0.034620
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= 0.208566
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.125810 3.423462
2 0.208583 5.675823
Converged root to diff. -0.000017 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -104.709508296558923
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4235 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8506 %
Double Excitation Contribution (+/-): 0.0324 % / 2.1170 %
||T1||/||T2|| : 6.7472
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.757240 |
| 2 1 | 2 2 | 33 | | -0.574545 |
| 2 1 | 4 2 | 35 | | 0.202754 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.036903 |
| 1 1 2 1 | 29 41 1 1 | 91 41 | (-) 5451 | 0.044832 |
| 1 1 2 1 | 31 41 1 1 | 93 41 | (-) 5453 | -0.041302 |
| 1 1 2 1 | 32 41 1 1 | 94 41 | (-) 5454 | -0.063747 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | 0.065315 |
| 4 1 3 1 | 16 42 1 1 | 134 42 | (-) 5628 | 0.033227 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.197839
Printed all double excitations greater than 0.029322
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.6758 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8388 %
Double Excitation Contribution (+/-): 0.0236 % / 3.1376 %
||T1||/||T2|| : 5.5348
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.590979 |
| 2 1 | 2 2 | 33 | | 0.665082 |
| 2 1 | 3 2 | 34 | | -0.283813 |
| 2 1 | 4 2 | 35 | | -0.289858 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.045413 |
| 1 1 2 1 | 29 41 1 1 | 91 41 | (-) 5451 | 0.042489 |
| 1 1 2 1 | 31 41 1 1 | 93 41 | (-) 5453 | -0.040218 |
| 1 1 2 1 | 32 41 1 1 | 94 41 | (-) 5454 | -0.080124 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | 0.079086 |
| 1 1 2 1 | 36 41 1 1 | 98 41 | (-) 5458 | -0.040520 |
| 4 1 3 1 | 13 42 1 1 | 131 42 | (-) 5625 | 0.041011 |
| 4 1 3 1 | 16 42 1 1 | 134 42 | (-) 5628 | -0.046826 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.196813
Printed all double excitations greater than 0.035559
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.125810
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.125923 3.426538
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.125923
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.125923 3.426536
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 -104.792168067800461
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4265 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8653 %
Double Excitation Contribution (+/-): 0.0323 % / 2.1024 %
||T1||/||T2|| : 6.7709
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.757225 |
| 2 1 | 2 2 | 33 | | -0.574642 |
| 2 1 | 4 2 | 35 | | 0.202861 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.036769 |
| 1 1 2 1 | 29 41 1 1 | 91 41 | (-) 5451 | 0.044657 |
| 1 1 2 1 | 31 41 1 1 | 93 41 | (-) 5453 | -0.041137 |
| 1 1 2 1 | 32 41 1 1 | 94 41 | (-) 5454 | -0.063531 |
| 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | 0.065063 |
| 4 1 3 1 | 16 42 1 1 | 134 42 | (-) 5628 | 0.033111 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.197854
Printed all double excitations greater than 0.029221
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 36046
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= 0.248784
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1412003302 3.8422564345
2 0.2196133354 5.9759828466
3 0.2418552739 6.5812167820
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -104.776890635372297
@@ 3 2 -104.698477630151970
@@ 3 3 -104.676235691601931
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8423 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.4355 %
Double Excitation Contribution : 14.5645 %
||T1||/||T2|| : 2.4220
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.801533 |
| 3 1 | 2 2 | 33 | | -0.450203 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 43 1 1 | 3 43 | 5631 | 0.094708 |
| 1 1 3 1 | 13 41 1 1 | 91 41 | 5451 | -0.113969 |
| 1 1 3 1 | 15 41 1 1 | 93 41 | 5453 | 0.101591 |
| 1 1 3 1 | 16 41 1 1 | 94 41 | 5454 | 0.177250 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | 5457 | -0.169895 |
| 1 1 3 1 | 56 42 1 1 | 134 42 | 5628 | -0.103414 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.184863
Printed all double excitations greater than 0.076327
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9760 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.5654 %
Double Excitation Contribution : 13.4346 %
||T1||/||T2|| : 2.5384
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.458829 |
| 3 1 | 2 2 | 33 | | 0.787862 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 43 1 1 | 3 43 | 5631 | -0.164767 |
| 1 1 3 1 | 16 41 1 1 | 94 41 | 5454 | 0.101967 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | 5457 | -0.098038 |
| 1 1 3 1 | 53 42 1 1 | 131 42 | 5625 | -0.104830 |
| 1 1 3 1 | 55 42 1 1 | 133 42 | 5627 | 0.103728 |
| 1 1 3 1 | 56 42 1 1 | 134 42 | 5628 | 0.164320 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.186081
Printed all double excitations greater than 0.073306
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.5812 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.3742 %
Double Excitation Contribution : 14.6258 %
||T1||/||T2|| : 2.4160
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 2 | 34 | | 0.910174 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 6 44 2 1 | 37 44 | 5799 | -0.094189 |
| 3 1 1 1 | 7 44 2 1 | 38 44 | 5800 | 0.083526 |
| 3 1 1 1 | 8 44 2 1 | 39 44 | 5801 | 0.079994 |
| 3 1 1 1 | 9 44 2 1 | 40 44 | 5802 | 0.197028 |
| 3 1 1 1 | 12 44 2 1 | 43 44 | 5805 | -0.183660 |
| 3 1 1 1 | 13 44 2 1 | 44 44 | 5806 | 0.102399 |
| 3 1 1 1 | 18 44 2 1 | 49 44 | 5811 | -0.077503 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.184796
Printed all double excitations greater than 0.076487
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= 0.241855
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.141213 3.842592
2 0.219624 5.976287
3 0.241868 6.581561
Converged root to diff. -0.000013 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -104.676223053263527
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8426 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.4356 %
Double Excitation Contribution : 14.5644 %
||T1||/||T2|| : 2.4220
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.801538 |
| 3 1 | 2 2 | 33 | | -0.450198 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 43 1 1 | 3 43 | 5631 | 0.094707 |
| 1 1 3 1 | 13 41 1 1 | 91 41 | 5451 | -0.113971 |
| 1 1 3 1 | 15 41 1 1 | 93 41 | 5453 | 0.101592 |
| 1 1 3 1 | 16 41 1 1 | 94 41 | 5454 | 0.177251 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | 5457 | -0.169896 |
| 1 1 3 1 | 56 42 1 1 | 134 42 | 5628 | -0.103412 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.184863
Printed all double excitations greater than 0.076327
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9763 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.5655 %
Double Excitation Contribution : 13.4345 %
||T1||/||T2|| : 2.5384
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.458822 |
| 3 1 | 2 2 | 33 | | 0.787865 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 43 1 1 | 3 43 | 5631 | -0.164767 |
| 1 1 3 1 | 16 41 1 1 | 94 41 | 5454 | 0.101967 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | 5457 | -0.098037 |
| 1 1 3 1 | 53 42 1 1 | 131 42 | 5625 | -0.104833 |
| 1 1 3 1 | 55 42 1 1 | 133 42 | 5627 | 0.103731 |
| 1 1 3 1 | 56 42 1 1 | 134 42 | 5628 | 0.164319 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.186081
Printed all double excitations greater than 0.073306
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.5816 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.3740 %
Double Excitation Contribution : 14.6260 %
||T1||/||T2|| : 2.4160
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 2 | 34 | | 0.910174 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 6 44 2 1 | 37 44 | 5799 | -0.094189 |
| 3 1 1 1 | 7 44 2 1 | 38 44 | 5800 | 0.083526 |
| 3 1 1 1 | 8 44 2 1 | 39 44 | 5801 | 0.079993 |
| 3 1 1 1 | 9 44 2 1 | 40 44 | 5802 | 0.197030 |
| 3 1 1 1 | 12 44 2 1 | 43 44 | 5805 | -0.183661 |
| 3 1 1 1 | 13 44 2 1 | 44 44 | 5806 | 0.102401 |
| 3 1 1 1 | 18 44 2 1 | 49 44 | 5811 | -0.077503 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.184796
Printed all double excitations greater than 0.076488
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= 0.219624
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.141256 3.843777
2 0.219665 5.977378
Converged root to diff. -0.000040 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -104.698426365035360
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8438 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.4526 %
Double Excitation Contribution : 14.5474 %
||T1||/||T2|| : 2.4236
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.801630 |
| 3 1 | 2 2 | 33 | | -0.450224 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 43 1 1 | 3 43 | 5631 | 0.094653 |
| 1 1 3 1 | 13 41 1 1 | 91 41 | 5451 | -0.113872 |
| 1 1 3 1 | 15 41 1 1 | 93 41 | 5453 | 0.101509 |
| 1 1 3 1 | 16 41 1 1 | 94 41 | 5454 | 0.177153 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | 5457 | -0.169804 |
| 1 1 3 1 | 56 42 1 1 | 134 42 | 5628 | -0.103360 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.184881
Printed all double excitations greater than 0.076282
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9774 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.5806 %
Double Excitation Contribution : 13.4194 %
||T1||/||T2|| : 2.5401
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.458855 |
| 3 1 | 2 2 | 33 | | 0.787945 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 43 1 1 | 3 43 | 5631 | -0.164671 |
| 1 1 3 1 | 16 41 1 1 | 94 41 | 5454 | 0.101898 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | 5457 | -0.097984 |
| 1 1 3 1 | 53 42 1 1 | 131 42 | 5625 | -0.104759 |
| 1 1 3 1 | 55 42 1 1 | 133 42 | 5627 | 0.103658 |
| 1 1 3 1 | 56 42 1 1 | 134 42 | 5628 | 0.164245 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.186097
Printed all double excitations greater than 0.073265
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.141256
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.141407 3.847868
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.141407
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.141406 3.847861
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 -104.776684672702984
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8479 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.5193 %
Double Excitation Contribution : 14.4807 %
||T1||/||T2|| : 2.4302
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.801984 |
| 3 1 | 2 2 | 33 | | -0.450342 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 43 1 1 | 3 43 | 5631 | 0.094379 |
| 1 1 3 1 | 13 41 1 1 | 91 41 | 5451 | -0.113657 |
| 1 1 3 1 | 15 41 1 1 | 93 41 | 5453 | 0.101313 |
| 1 1 3 1 | 16 41 1 1 | 94 41 | 5454 | 0.176775 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | 5457 | -0.169343 |
| 1 1 3 1 | 56 42 1 1 | 134 42 | 5628 | -0.103122 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.184953
Printed all double excitations greater than 0.076107
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 71958
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= 0.238499
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1257937481 3.4230220111
2 0.2085628577 5.6752840539
3 0.2339128750 6.3650931130
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -104.792297217416703
@@ 3 2 -104.709528107787776
@@ 3 3 -104.684178090539405
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4230 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8505 %
Double Excitation Contribution (+/-): 0.0324 % / 2.1171 %
||T1||/||T2|| : 6.7471
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.757260 |
| 3 1 | 2 2 | 33 | | -0.574523 |
| 3 1 | 4 2 | 35 | | 0.202745 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.036902 |
| 1 1 3 1 | 13 41 1 1 | 91 41 | (-) 5451 | 0.044834 |
| 1 1 3 1 | 15 41 1 1 | 93 41 | (-) 5453 | -0.041303 |
| 1 1 3 1 | 16 41 1 1 | 94 41 | (-) 5454 | -0.063749 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | 0.065318 |
| 1 1 3 1 | 56 42 1 1 | 134 42 | (-) 5628 | 0.033226 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.197839
Printed all double excitations greater than 0.029322
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.6753 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8389 %
Double Excitation Contribution (+/-): 0.0236 % / 3.1374 %
||T1||/||T2|| : 5.5349
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.590926 |
| 3 1 | 2 2 | 33 | | 0.665124 |
| 3 1 | 3 2 | 34 | | -0.283814 |
| 3 1 | 4 2 | 35 | | -0.289871 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.045416 |
| 1 1 3 1 | 13 41 1 1 | 91 41 | (-) 5451 | 0.042486 |
| 1 1 3 1 | 15 41 1 1 | 93 41 | (-) 5453 | -0.040215 |
| 1 1 3 1 | 16 41 1 1 | 94 41 | (-) 5454 | -0.080119 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | 0.079081 |
| 1 1 3 1 | 20 41 1 1 | 98 41 | (-) 5458 | -0.040518 |
| 1 1 3 1 | 53 42 1 1 | 131 42 | (-) 5625 | 0.041013 |
| 1 1 3 1 | 56 42 1 1 | 134 42 | (-) 5628 | -0.046828 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.196814
Printed all double excitations greater than 0.035559
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.3651 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0036 %
Double Excitation Contribution (+/-): 0.0347 % / 2.9616 %
||T1||/||T2|| : 5.6898
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 2 | 33 | | 0.360346 |
| 3 1 | 3 2 | 34 | | 0.893695 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 6 44 2 1 | 37 44 | (-) 5799 | 0.058760 |
| 3 1 1 1 | 8 44 2 1 | 39 44 | (-) 5801 | -0.053399 |
| 3 1 1 1 | 9 44 2 1 | 40 44 | (-) 5802 | -0.081394 |
| 3 1 1 1 | 12 44 2 1 | 43 44 | (-) 5805 | 0.081760 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.196981
Printed all double excitations greater than 0.034620
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= 0.233913
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.125796 3.423090
2 0.208566 5.675367
3 0.233915 6.365165
Converged root to diff. -0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -104.684175466629270
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4231 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8505 %
Double Excitation Contribution (+/-): 0.0324 % / 2.1171 %
||T1||/||T2|| : 6.7471
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.757256 |
| 3 1 | 2 2 | 33 | | -0.574528 |
| 3 1 | 4 2 | 35 | | 0.202746 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.036902 |
| 1 1 3 1 | 13 41 1 1 | 91 41 | (-) 5451 | 0.044833 |
| 1 1 3 1 | 15 41 1 1 | 93 41 | (-) 5453 | -0.041303 |
| 1 1 3 1 | 16 41 1 1 | 94 41 | (-) 5454 | -0.063749 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | 0.065318 |
| 1 1 3 1 | 56 42 1 1 | 134 42 | (-) 5628 | 0.033226 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.197839
Printed all double excitations greater than 0.029322
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.6754 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8389 %
Double Excitation Contribution (+/-): 0.0236 % / 3.1374 %
||T1||/||T2|| : 5.5349
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.590934 |
| 3 1 | 2 2 | 33 | | 0.665114 |
| 3 1 | 3 2 | 34 | | -0.283822 |
| 3 1 | 4 2 | 35 | | -0.289870 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.045415 |
| 1 1 3 1 | 13 41 1 1 | 91 41 | (-) 5451 | 0.042487 |
| 1 1 3 1 | 15 41 1 1 | 93 41 | (-) 5453 | -0.040216 |
| 1 1 3 1 | 16 41 1 1 | 94 41 | (-) 5454 | -0.080120 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | 0.079082 |
| 1 1 3 1 | 20 41 1 1 | 98 41 | (-) 5458 | -0.040518 |
| 1 1 3 1 | 53 42 1 1 | 131 42 | (-) 5625 | 0.041013 |
| 1 1 3 1 | 56 42 1 1 | 134 42 | (-) 5628 | -0.046828 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.196814
Printed all double excitations greater than 0.035559
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.3652 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0036 %
Double Excitation Contribution (+/-): 0.0347 % / 2.9616 %
||T1||/||T2|| : 5.6898
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 2 | 33 | | 0.360348 |
| 3 1 | 3 2 | 34 | | 0.893693 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 6 44 2 1 | 37 44 | (-) 5799 | 0.058760 |
| 3 1 1 1 | 8 44 2 1 | 39 44 | (-) 5801 | -0.053398 |
| 3 1 1 1 | 9 44 2 1 | 40 44 | (-) 5802 | -0.081394 |
| 3 1 1 1 | 12 44 2 1 | 43 44 | (-) 5805 | 0.081760 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.196981
Printed all double excitations greater than 0.034620
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= 0.208566
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.125810 3.423462
2 0.208583 5.675823
Converged root to diff. -0.000017 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -104.709508296558965
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4235 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8506 %
Double Excitation Contribution (+/-): 0.0324 % / 2.1170 %
||T1||/||T2|| : 6.7472
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.757240 |
| 3 1 | 2 2 | 33 | | -0.574545 |
| 3 1 | 4 2 | 35 | | 0.202754 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.036903 |
| 1 1 3 1 | 13 41 1 1 | 91 41 | (-) 5451 | 0.044832 |
| 1 1 3 1 | 15 41 1 1 | 93 41 | (-) 5453 | -0.041302 |
| 1 1 3 1 | 16 41 1 1 | 94 41 | (-) 5454 | -0.063747 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | 0.065315 |
| 1 1 3 1 | 56 42 1 1 | 134 42 | (-) 5628 | 0.033227 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.197839
Printed all double excitations greater than 0.029322
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.6758 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8388 %
Double Excitation Contribution (+/-): 0.0236 % / 3.1376 %
||T1||/||T2|| : 5.5348
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.590979 |
| 3 1 | 2 2 | 33 | | 0.665082 |
| 3 1 | 3 2 | 34 | | -0.283813 |
| 3 1 | 4 2 | 35 | | -0.289858 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.045413 |
| 1 1 3 1 | 13 41 1 1 | 91 41 | (-) 5451 | 0.042489 |
| 1 1 3 1 | 15 41 1 1 | 93 41 | (-) 5453 | -0.040218 |
| 1 1 3 1 | 16 41 1 1 | 94 41 | (-) 5454 | -0.080124 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | 0.079086 |
| 1 1 3 1 | 20 41 1 1 | 98 41 | (-) 5458 | -0.040520 |
| 1 1 3 1 | 53 42 1 1 | 131 42 | (-) 5625 | 0.041011 |
| 1 1 3 1 | 56 42 1 1 | 134 42 | (-) 5628 | -0.046826 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.196813
Printed all double excitations greater than 0.035559
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.125810
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.125923 3.426538
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.125923
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.125923 3.426536
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 -104.792168067800475
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4265 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8653 %
Double Excitation Contribution (+/-): 0.0323 % / 2.1024 %
||T1||/||T2|| : 6.7709
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.757225 |
| 3 1 | 2 2 | 33 | | -0.574642 |
| 3 1 | 4 2 | 35 | | 0.202861 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.036769 |
| 1 1 3 1 | 13 41 1 1 | 91 41 | (-) 5451 | 0.044657 |
| 1 1 3 1 | 15 41 1 1 | 93 41 | (-) 5453 | -0.041137 |
| 1 1 3 1 | 16 41 1 1 | 94 41 | (-) 5454 | -0.063531 |
| 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | 0.065063 |
| 1 1 3 1 | 56 42 1 1 | 134 42 | (-) 5628 | 0.033111 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.197854
Printed all double excitations greater than 0.029221
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 34406
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= 0.475794
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2383612980 6.4861408615
2 0.3929335379 10.6922654681
3 0.4678420979 12.7306310754
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -104.679729667496204
@@ 4 2 -104.525157427653738
@@ 4 3 -104.450248867635551
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4861 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.9418 %
Double Excitation Contribution : 14.0582 %
||T1||/||T2|| : 2.4725
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 17 | | 0.914254 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 31 2 1 | 21 31 | 20797 | -0.119639 |
| 4 1 1 1 | 7 31 2 1 | 23 31 | 20799 | 0.108088 |
| 4 1 1 1 | 8 31 2 1 | 24 31 | 20800 | 0.185057 |
| 4 1 1 1 | 11 31 2 1 | 27 31 | 20803 | -0.180437 |
| 4 1 1 1 | 12 31 2 1 | 28 31 | 20804 | 0.077512 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.185410
Printed all double excitations greater than 0.074988
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.6923 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.8168 %
Double Excitation Contribution : 95.1832 %
||T1||/||T2|| : 0.2250
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 18 | | -0.185064 |
| 4 1 | 3 2 | 19 | | 0.107388 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 32 32 | 4186 | -0.309513 |
| 3 2 1 1 | 2 1 2 2 | 33 32 | 4187 | 0.342528 |
| 3 2 1 1 | 1 2 2 2 | 32 33 | 4320 | 0.342528 |
| 3 2 1 1 | 2 2 2 2 | 33 33 | 4321 | -0.351492 |
| 4 1 1 1 | 8 31 2 1 | 24 31 | 20800 | 0.285211 |
| 4 1 1 1 | 11 31 2 1 | 27 31 | 20803 | -0.228504 |
| 4 1 1 1 | 12 31 2 1 | 28 31 | 20804 | 0.204979 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8218
Printed all single excitations greater than 0.043894
Printed all double excitations greater than 0.195124
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.7306 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 70.4686 %
Double Excitation Contribution : 29.5314 %
||T1||/||T2|| : 1.5447
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 18 | | 0.828185 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 32 32 | 4186 | -0.247982 |
| 3 2 1 1 | 2 1 2 2 | 33 32 | 4187 | 0.169488 |
| 3 2 1 1 | 1 2 2 2 | 32 33 | 4320 | 0.169488 |
| 4 1 1 1 | 12 31 2 1 | 28 31 | 20804 | -0.109345 |
| 4 1 1 1 | 7 33 1 1 | 7 33 | 20971 | -0.131516 |
| 4 1 1 1 | 9 33 1 1 | 9 33 | 20973 | 0.119145 |
| 4 1 1 1 | 10 33 1 1 | 10 33 | 20974 | 0.139406 |
| 4 1 1 1 | 13 33 1 1 | 13 33 | 20977 | -0.143195 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9425
Printed all single excitations greater than 0.167891
Printed all double excitations greater than 0.108686
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= 0.467842
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.238375 6.486523
2 0.393005 10.694202
3 0.467868 12.731331
Converged root to diff. -0.000026 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -104.450223141239206
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4865 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.9420 %
Double Excitation Contribution : 14.0580 %
||T1||/||T2|| : 2.4725
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 17 | | 0.914253 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 31 2 1 | 21 31 | 20797 | -0.119639 |
| 4 1 1 1 | 7 31 2 1 | 23 31 | 20799 | 0.108088 |
| 4 1 1 1 | 8 31 2 1 | 24 31 | 20800 | 0.185053 |
| 4 1 1 1 | 11 31 2 1 | 27 31 | 20803 | -0.180433 |
| 4 1 1 1 | 12 31 2 1 | 28 31 | 20804 | 0.077508 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.185410
Printed all double excitations greater than 0.074988
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.6942 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.8224 %
Double Excitation Contribution : 95.1776 %
||T1||/||T2|| : 0.2251
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 18 | | -0.185221 |
| 4 1 | 3 2 | 19 | | 0.107392 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 32 32 | 4186 | -0.309461 |
| 3 2 1 1 | 2 1 2 2 | 33 32 | 4187 | 0.342491 |
| 3 2 1 1 | 1 2 2 2 | 32 33 | 4320 | 0.342491 |
| 3 2 1 1 | 2 2 2 2 | 33 33 | 4321 | -0.351489 |
| 4 1 1 1 | 8 31 2 1 | 24 31 | 20800 | 0.285240 |
| 4 1 1 1 | 11 31 2 1 | 27 31 | 20803 | -0.228532 |
| 4 1 1 1 | 12 31 2 1 | 28 31 | 20804 | 0.205008 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8218
Printed all single excitations greater than 0.043920
Printed all double excitations greater than 0.195118
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.7313 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 70.4628 %
Double Excitation Contribution : 29.5372 %
||T1||/||T2|| : 1.5445
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 18 | | 0.828150 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 32 32 | 4186 | -0.248037 |
| 3 2 1 1 | 2 1 2 2 | 33 32 | 4187 | 0.169549 |
| 3 2 1 1 | 1 2 2 2 | 32 33 | 4320 | 0.169549 |
| 4 1 1 1 | 12 31 2 1 | 28 31 | 20804 | -0.109311 |
| 4 1 1 1 | 7 33 1 1 | 7 33 | 20971 | -0.131516 |
| 4 1 1 1 | 9 33 1 1 | 9 33 | 20973 | 0.119144 |
| 4 1 1 1 | 10 33 1 1 | 10 33 | 20974 | 0.139413 |
| 4 1 1 1 | 13 33 1 1 | 13 33 | 20977 | -0.143199 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9425
Printed all single excitations greater than 0.167884
Printed all double excitations greater than 0.108696
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= 0.393005
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.238519 6.490426
2 0.393658 10.711972
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= 0.393658
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.238518 6.490396
2 0.393652 10.711821
Converged root to diff. 0.000006 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -104.524438769882721
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4904 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.0041 %
Double Excitation Contribution : 13.9959 %
||T1||/||T2|| : 2.4789
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 17 | | 0.914597 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 31 2 1 | 21 31 | 20797 | -0.119320 |
| 4 1 1 1 | 7 31 2 1 | 23 31 | 20799 | 0.107804 |
| 4 1 1 1 | 8 31 2 1 | 24 31 | 20800 | 0.184691 |
| 4 1 1 1 | 11 31 2 1 | 27 31 | 20803 | -0.179985 |
| 4 1 1 1 | 12 31 2 1 | 28 31 | 20804 | 0.077226 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.185477
Printed all double excitations greater than 0.074822
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7118 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.8835 %
Double Excitation Contribution : 95.1165 %
||T1||/||T2|| : 0.2266
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 18 | | -0.186490 |
| 4 1 | 3 2 | 19 | | 0.108173 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 32 32 | 4186 | -0.308843 |
| 3 2 1 1 | 2 1 2 2 | 33 32 | 4187 | 0.342036 |
| 3 2 1 1 | 1 2 2 2 | 32 33 | 4320 | 0.342036 |
| 3 2 1 1 | 2 2 2 2 | 33 33 | 4321 | -0.351272 |
| 4 1 1 1 | 8 31 2 1 | 24 31 | 20800 | 0.285183 |
| 4 1 1 1 | 11 31 2 1 | 27 31 | 20803 | -0.228497 |
| 4 1 1 1 | 12 31 2 1 | 28 31 | 20804 | 0.204672 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8214
Printed all single excitations greater than 0.044197
Printed all double excitations greater than 0.195055
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.238518
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.238796 6.497981
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.238796
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.238796 6.497969
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -104.679294990859589
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4980 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.1152 %
Double Excitation Contribution : 13.8848 %
||T1||/||T2|| : 2.4904
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 17 | | 0.915198 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 31 2 1 | 21 31 | 20797 | -0.118864 |
| 4 1 1 1 | 7 31 2 1 | 23 31 | 20799 | 0.107398 |
| 4 1 1 1 | 8 31 2 1 | 24 31 | 20800 | 0.184029 |
| 4 1 1 1 | 11 31 2 1 | 27 31 | 20803 | -0.179170 |
| 4 1 1 1 | 12 31 2 1 | 28 31 | 20804 | 0.076612 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.185597
Printed all double excitations greater than 0.074525
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 68718
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= 0.465792
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2382326553 6.4826403158
2 0.3976164348 10.8196935755
3 0.4449872945 12.1087202390
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -104.679858310190042
@@ 4 2 -104.520474530730780
@@ 4 3 -104.473103671035560
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4826 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8047 %
Double Excitation Contribution (+/-): 0.0294 % / 3.1659 %
||T1||/||T2|| : 5.5042
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 17 | | 0.968647 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 31 2 1 | 21 31 | (-) 20797 | 0.061782 |
| 4 1 1 1 | 6 31 2 1 | 22 31 | (-) 20798 | -0.036079 |
| 4 1 1 1 | 7 31 2 1 | 23 31 | (-) 20799 | -0.055868 |
| 4 1 1 1 | 8 31 2 1 | 24 31 | (-) 20800 | -0.093630 |
| 4 1 1 1 | 11 31 2 1 | 27 31 | (-) 20803 | 0.093359 |
| 4 1 1 1 | 12 31 2 1 | 28 31 | (-) 20804 | -0.040184 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.196779
Printed all double excitations greater than 0.035751
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8197 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0281 %
Double Excitation Contribution (+/-): 0.1111 % / 99.8608 %
||T1||/||T2|| : 0.0168
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 64 | | -0.007735 |
| 2 3 | 2 1 | 65 | | 0.007750 |
| 2 3 | 4 1 | 67 | | -0.003754 |
| 3 2 | 1 1 | 33 | | 0.007735 |
| 3 2 | 2 1 | 34 | | -0.007750 |
| 3 2 | 4 1 | 36 | | 0.003754 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 32 32 | (-) 4186 | -0.370651 |
| 3 2 1 1 | 2 1 2 2 | 33 32 | (-) 4187 | 0.401672 |
| 3 2 1 1 | 4 1 2 2 | 35 32 | (-) 4189 | -0.225572 |
| 3 2 1 1 | 1 2 2 2 | 32 33 | (-) 4320 | 0.401672 |
| 3 2 1 1 | 2 2 2 2 | 33 33 | (-) 4321 | -0.399161 |
| 3 2 1 1 | 1 4 2 2 | 32 35 | (-) 4588 | -0.225572 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8494
Printed all single excitations greater than 0.003350
Printed all double excitations greater than 0.199972
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.1087 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 57.4837 %
Double Excitation Contribution (+/-): 0.1477 % / 42.3685 %
||T1||/||T2|| : 1.1628
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 17 | | 0.315409 |
| 4 1 | 2 2 | 18 | | 0.679403 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 8 31 2 1 | 24 31 | (-) 20800 | 0.354979 |
| 4 1 1 1 | 11 31 2 1 | 27 31 | (-) 20803 | -0.296277 |
| 4 1 1 1 | 12 31 2 1 | 28 31 | (-) 20804 | 0.342092 |
| 3 1 2 1 | 1 31 1 1 | 33 31 | (-) 20809 | -0.151622 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9565
Printed all single excitations greater than 0.151636
Printed all double excitations greater than 0.130409
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= 0.444987
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.238259 6.483348
2 0.397805 10.824831
3 0.445159 12.113381
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= 0.445159
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.238258 6.483343
2 0.397804 10.824789
3 0.445158 12.113355
Converged root to diff. 0.000001 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -104.472933356916926
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4833 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8078 %
Double Excitation Contribution (+/-): 0.0294 % / 3.1628 %
||T1||/||T2|| : 5.5069
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 17 | | 0.968660 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 31 2 1 | 21 31 | (-) 20797 | 0.061783 |
| 4 1 1 1 | 6 31 2 1 | 22 31 | (-) 20798 | -0.036058 |
| 4 1 1 1 | 7 31 2 1 | 23 31 | (-) 20799 | -0.055872 |
| 4 1 1 1 | 8 31 2 1 | 24 31 | (-) 20800 | -0.093563 |
| 4 1 1 1 | 11 31 2 1 | 27 31 | (-) 20803 | 0.093302 |
| 4 1 1 1 | 12 31 2 1 | 28 31 | (-) 20804 | -0.040119 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.196782
Printed all double excitations greater than 0.035734
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8248 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0282 %
Double Excitation Contribution (+/-): 0.1112 % / 99.8605 %
||T1||/||T2|| : 0.0168
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 64 | | -0.007769 |
| 2 3 | 2 1 | 65 | | 0.007772 |
| 2 3 | 4 1 | 67 | | -0.003758 |
| 3 2 | 1 1 | 33 | | 0.007769 |
| 3 2 | 2 1 | 34 | | -0.007772 |
| 3 2 | 4 1 | 36 | | 0.003758 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 32 32 | (-) 4186 | -0.370607 |
| 3 2 1 1 | 2 1 2 2 | 33 32 | (-) 4187 | 0.401644 |
| 3 2 1 1 | 4 1 2 2 | 35 32 | (-) 4189 | -0.225602 |
| 3 2 1 1 | 1 2 2 2 | 32 33 | (-) 4320 | 0.401644 |
| 3 2 1 1 | 2 2 2 2 | 33 33 | (-) 4321 | -0.399116 |
| 3 2 1 1 | 1 4 2 2 | 32 35 | (-) 4588 | -0.225602 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8493
Printed all single excitations greater than 0.003362
Printed all double excitations greater than 0.199972
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.1134 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 57.6908 %
Double Excitation Contribution (+/-): 0.1470 % / 42.1622 %
||T1||/||T2|| : 1.1677
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 17 | | 0.313462 |
| 4 1 | 2 2 | 18 | | 0.681793 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 8 31 2 1 | 24 31 | (-) 20800 | 0.354174 |
| 4 1 1 1 | 11 31 2 1 | 27 31 | (-) 20803 | -0.295657 |
| 4 1 1 1 | 12 31 2 1 | 28 31 | (-) 20804 | 0.341128 |
| 3 1 2 1 | 1 31 1 1 | 33 31 | (-) 20809 | -0.151280 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9567
Printed all single excitations greater than 0.151909
Printed all double excitations greater than 0.130091
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= 0.397804
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.238331 6.485320
2 0.398222 10.836169
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= 0.398222
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.238331 6.485312
2 0.398218 10.836070
Converged root to diff. 0.000004 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -104.519872696478444
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4853 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8152 %
Double Excitation Contribution (+/-): 0.0293 % / 3.1555 %
||T1||/||T2|| : 5.5136
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 17 | | 0.968698 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 31 2 1 | 21 31 | (-) 20797 | 0.061663 |
| 4 1 1 1 | 6 31 2 1 | 22 31 | (-) 20798 | -0.036031 |
| 4 1 1 1 | 7 31 2 1 | 23 31 | (-) 20799 | -0.055762 |
| 4 1 1 1 | 8 31 2 1 | 24 31 | (-) 20800 | -0.093483 |
| 4 1 1 1 | 11 31 2 1 | 27 31 | (-) 20803 | 0.093202 |
| 4 1 1 1 | 12 31 2 1 | 28 31 | (-) 20804 | -0.040097 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.196789
Printed all double excitations greater than 0.035692
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8361 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0285 %
Double Excitation Contribution (+/-): 0.1115 % / 99.8600 %
||T1||/||T2|| : 0.0169
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 64 | | -0.007802 |
| 2 3 | 2 1 | 65 | | 0.007805 |
| 2 3 | 4 1 | 67 | | -0.003777 |
| 3 2 | 1 1 | 33 | | 0.007802 |
| 3 2 | 2 1 | 34 | | -0.007805 |
| 3 2 | 4 1 | 36 | | 0.003777 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 32 32 | (-) 4186 | -0.370212 |
| 3 2 1 1 | 2 1 2 2 | 33 32 | (-) 4187 | 0.401369 |
| 3 2 1 1 | 4 1 2 2 | 35 32 | (-) 4189 | -0.225695 |
| 3 2 1 1 | 1 2 2 2 | 32 33 | (-) 4320 | 0.401369 |
| 3 2 1 1 | 2 2 2 2 | 33 33 | (-) 4321 | -0.398944 |
| 3 2 1 1 | 1 4 2 2 | 32 35 | (-) 4588 | -0.225695 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8489
Printed all single excitations greater than 0.003376
Printed all double excitations greater than 0.199971
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.238331
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.238594 6.492468
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.238594
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.238594 6.492464
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 -104.679497306885438
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4925 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8528 %
Double Excitation Contribution (+/-): 0.0293 % / 3.1180 %
||T1||/||T2|| : 5.5474
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 17 | | 0.968869 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 31 2 1 | 21 31 | (-) 20797 | 0.061294 |
| 4 1 1 1 | 6 31 2 1 | 22 31 | (-) 20798 | -0.035894 |
| 4 1 1 1 | 7 31 2 1 | 23 31 | (-) 20799 | -0.055431 |
| 4 1 1 1 | 8 31 2 1 | 24 31 | (-) 20800 | -0.092936 |
| 4 1 1 1 | 11 31 2 1 | 27 31 | (-) 20803 | 0.092583 |
| 4 1 1 1 | 12 31 2 1 | 28 31 | (-) 20804 | -0.039677 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.196828
Printed all double excitations greater than 0.035481
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -104.6513549174
Total MP2 energy: -104.8953663957
Total CC2 energy: -104.9007800960
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1423699 | 3.87408 | 31246.589 | 94.50 |
| ^1A1 | 2 | 0.1778173 | 4.83866 | 39026.388 | 96.11 |
| ^1A1 | 3 | 0.1986228 | 5.40480 | 43592.661 | 95.34 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1005019 | 2.73480 | 22057.617 | 99.64 |
| ^3A1 | 2 | 0.1274508 | 3.46811 | 27972.224 | 99.30 |
| ^3A1 | 3 | 0.1969482 | 5.35923 | 43225.143 | 99.01 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1541353 | 4.19424 | 33828.791 | 94.28 |
| ^1B1 | 2 | 0.2305218 | 6.27282 | 50593.695 | 94.64 |
| ^1B1 | 3 | 0.2556072 | 6.95542 | 56099.288 | 94.99 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1323216 | 3.60065 | 29041.230 | 99.36 |
| ^3B1 | 2 | 0.2176908 | 5.92367 | 47777.607 | 98.83 |
| ^3B1 | 3 | 0.2443869 | 6.65010 | 53636.714 | 99.10 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1541353 | 4.19424 | 33828.791 | 94.28 |
| ^1B2 | 2 | 0.2305218 | 6.27282 | 50593.695 | 94.64 |
| ^1B2 | 3 | 0.2556072 | 6.95542 | 56099.288 | 94.99 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1323216 | 3.60065 | 29041.230 | 99.36 |
| ^3B2 | 2 | 0.2176908 | 5.92367 | 47777.607 | 98.83 |
| ^3B2 | 3 | 0.2443869 | 6.65010 | 53636.714 | 99.10 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2516131 | 6.84674 | 55222.695 | 94.57 |
| ^1A2 | 2 | 0.4780893 | 13.00947 | 104928.479 | 94.68 |
| ^1A2 | 3 | 0.5328385 | 14.49927 | 116944.524 | 92.82 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2504655 | 6.81551 | 54970.817 | 99.14 |
| ^3A2 | 2 | 0.4759031 | 12.94998 | 104448.656 | 99.14 |
| ^3A2 | 3 | 0.5333621 | 14.51352 | 117059.452 | 99.16 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -104.7584101605
2 ^1A1 -104.7229627883
3 ^1A1 -104.7021573179
1 ^3A1 -104.8002781982
2 ^3A1 -104.7733292661
3 ^3A1 -104.7038318535
1 ^1B1 -104.7466447825
2 ^1B1 -104.6702582573
3 ^1B1 -104.6451729300
1 ^3B1 -104.7684585151
2 ^3B1 -104.6830893004
3 ^3B1 -104.6563932410
1 ^1B2 -104.7466447825
2 ^1B2 -104.6702582573
3 ^1B2 -104.6451729300
1 ^3B2 -104.7684585151
2 ^3B2 -104.6830893004
3 ^3B2 -104.6563932410
1 ^1A2 -104.6491669829
2 ^1A2 -104.4226907650
3 ^1A2 -104.3679416323
1 ^3A2 -104.6503146242
2 ^3A2 -104.4248769962
3 ^3A2 -104.3674179834
Total SCF energy: -104.6513549174
Total RSTAR energy: -104.9007800960
Total CCSD energy: -104.9110242000
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1388647 | 3.77870 | 30477.283 | 90.43 |
| ^1A1 | 2 | 0.1756690 | 4.78020 | 38554.891 | 92.01 |
| ^1A1 | 3 | 0.1924483 | 5.23678 | 42237.515 | 89.50 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1021387 | 2.77934 | 22416.852 | 99.46 |
| ^3A1 | 2 | 0.1240466 | 3.37548 | 27225.092 | 98.34 |
| ^3A1 | 3 | 0.1919182 | 5.22236 | 42121.172 | 97.65 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1478200 | 4.02239 | 32442.731 | 88.63 |
| ^1B1 | 2 | 0.2256516 | 6.14029 | 49524.807 | 89.63 |
| ^1B1 | 3 | 0.2487839 | 6.76975 | 54601.757 | 88.80 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1290692 | 3.51215 | 28327.422 | 98.40 |
| ^3B1 | 2 | 0.2135149 | 5.81004 | 46861.111 | 97.60 |
| ^3B1 | 3 | 0.2384991 | 6.48989 | 52344.498 | 97.75 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1478200 | 4.02239 | 32442.731 | 88.63 |
| ^1B2 | 2 | 0.2256516 | 6.14029 | 49524.807 | 89.63 |
| ^1B2 | 3 | 0.2487839 | 6.76975 | 54601.757 | 88.80 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1290692 | 3.51215 | 28327.422 | 98.40 |
| ^3B2 | 2 | 0.2135149 | 5.81004 | 46861.111 | 97.60 |
| ^3B2 | 3 | 0.2384991 | 6.48989 | 52344.498 | 97.75 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2445757 | 6.65524 | 53678.164 | 88.86 |
| ^1A2 | 2 | 0.4204075 | 11.43987 | 92268.782 | 9.67 |
| ^1A2 | 3 | 0.4757944 | 12.94702 | 104424.799 | 79.28 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2435548 | 6.62746 | 53454.103 | 97.63 |
| ^3A2 | 2 | 0.4231983 | 11.51581 | 92881.282 | 0.04 |
| ^3A2 | 3 | 0.4657920 | 12.67485 | 102229.532 | 94.00 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -104.7721594779
2 ^1A1 -104.7353551887
3 ^1A1 -104.7185759193
1 ^3A1 -104.8088855052
2 ^3A1 -104.7869775542
3 ^3A1 -104.7191060191
1 ^1B1 -104.7632042401
2 ^1B1 -104.6853725734
3 ^1B1 -104.6622402871
1 ^3B1 -104.7819549695
2 ^3B1 -104.6975092646
3 ^3B1 -104.6725251166
1 ^1B2 -104.7632042401
2 ^1B2 -104.6853725734
3 ^1B2 -104.6622402871
1 ^3B2 -104.7819549695
2 ^3B2 -104.6975092646
3 ^3B2 -104.6725251166
1 ^1A2 -104.6664484884
2 ^1A2 -104.4906166906
3 ^1A2 -104.4352298016
1 ^3A2 -104.6674693833
2 ^3A2 -104.4878259362
3 ^3A2 -104.4452321763
Total SCF energy: -104.6513549174
Total RSTAR energy: -104.9110242000
Total CC3 energy: -104.9180909655
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1335920 | 3.63522 | 29320.044 | 87.81 |
| ^1A1 | 2 | 0.1724273 | 4.69198 | 37843.407 | 89.49 |
| ^1A1 | 3 | 0.1871438 | 5.09244 | 41073.310 | 86.89 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1030710 | 2.80471 | 22621.475 | 99.38 |
| ^3A1 | 2 | 0.1207357 | 3.28539 | 26498.420 | 97.75 |
| ^3A1 | 3 | 0.1864635 | 5.07393 | 40924.000 | 96.78 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1414063 | 3.84786 | 31035.094 | 85.52 |
| ^1B1 | 2 | 0.2196646 | 5.97738 | 48210.807 | 86.58 |
| ^1B1 | 3 | 0.2418679 | 6.58156 | 53083.870 | 85.37 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1259229 | 3.42654 | 27636.881 | 97.87 |
| ^3B1 | 2 | 0.2085827 | 5.67582 | 45778.604 | 96.84 |
| ^3B1 | 3 | 0.2339155 | 6.36516 | 51338.517 | 97.00 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1414063 | 3.84786 | 31035.094 | 85.52 |
| ^1B2 | 2 | 0.2196646 | 5.97738 | 48210.807 | 86.58 |
| ^1B2 | 3 | 0.2418679 | 6.58156 | 53083.870 | 85.37 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1259229 | 3.42654 | 27636.881 | 97.87 |
| ^3B2 | 2 | 0.2085827 | 5.67582 | 45778.604 | 96.84 |
| ^3B2 | 3 | 0.2339155 | 6.36516 | 51338.517 | 97.00 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2387960 | 6.49797 | 52409.658 | 86.12 |
| ^1A2 | 2 | 0.3936522 | 10.71182 | 86396.670 | 4.88 |
| ^1A2 | 3 | 0.4678678 | 12.73133 | 102685.117 | 70.46 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2385937 | 6.49246 | 52365.255 | 96.85 |
| ^3A2 | 2 | 0.3982183 | 10.83607 | 87398.807 | 0.03 |
| ^3A2 | 3 | 0.4451576 | 12.11335 | 97700.801 | 57.69 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -104.7844990121
2 ^1A1 -104.7456637139
3 ^1A1 -104.7309471951
1 ^3A1 -104.8150199402
2 ^3A1 -104.7973552792
3 ^3A1 -104.7316275012
1 ^1B1 -104.7766846727
2 ^1B1 -104.6984263650
3 ^1B1 -104.6762230533
1 ^3B1 -104.7921680678
2 ^3B1 -104.7095082966
3 ^3B1 -104.6841754666
1 ^1B2 -104.7766846727
2 ^1B2 -104.6984263650
3 ^1B2 -104.6762230533
1 ^3B2 -104.7921680678
2 ^3B2 -104.7095082966
3 ^3B2 -104.6841754666
1 ^1A2 -104.6792949909
2 ^1A2 -104.5244387699
3 ^1A2 -104.4502231412
1 ^3A2 -104.6794973069
2 ^3A2 -104.5198726965
3 ^3A2 -104.4729333569
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 20988.658 5283.349
Date and time (Linux) : Wed Jan 22 22:30:41 2020
Host name : nazare087.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 5 hours 49 minutes 57 seconds
Total wall time used in DALTON: 1 hour 28 minutes 6 seconds
Date and time (Linux) : Wed Jan 22 22:30:41 2020
Host name : nazare087.cluster
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