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BSE-PES/Data/diatomics/BF/QZ/bf_bf-17.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 09:40:54 2020
Host name : nazare013.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/BF/QZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVQZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=5.0 Atoms=1
B 0.0000000 0.0000000000 0.000
Charge=9.0 Atoms=1
F 0.00000000 0.0000000000 1.700
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 5.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 5 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
Atomic type no. 2
--------------------
Nuclear charge: 9.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 9 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: C(oo,v)
Symmetry Independent Centres
----------------------------
9 : 0.00000000 0.00000000 0.62370037 Isotope 1
5 : 0.00000000 0.00000000 -1.07629963 Isotope 1
The following elements were found: X Y
SYMGRP: Point group information
-------------------------------
@ Full point group is: C(oo,v)
@ Represented as: C2v
@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
* Group multiplication table
| E C2z Oxz Oyz
-----+--------------------
E | E C2z Oxz Oyz
C2z | C2z E Oyz Oxz
Oxz | Oxz Oyz E C2z
Oyz | Oyz Oxz C2z E
* Character table
| E C2z Oxz Oyz
-----+--------------------
A1 | 1 1 1 1
B1 | 1 -1 1 -1
B2 | 1 -1 -1 1
A2 | 1 1 -1 -1
* Direct product table
| A1 B1 B2 A2
-----+--------------------
A1 | A1 B1 B2 A2
B1 | B1 A1 A2 B2
B2 | B2 A2 A1 B1
A2 | A2 B2 B1 A1
Isotopic Masses
---------------
B 11.009305
F 18.998403
Total mass: 30.007708 amu
Natural abundance: 80.100 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 2
Total number of atoms: 2
Basis set used is "cc-pVQZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
B 1 5.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
F 1 9.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
----------------------------------------------------------------------
total: 2 14.0000 166 140
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
B : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.0762996327
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.6237003673
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 B z 3
2 F z 6
Symmetry B1 ( 2)
3 B x 1
4 F x 4
Symmetry B2 ( 3)
5 B y 2
6 F y 5
Interatomic separations (in Angstrom):
--------------------------------------
B F
------ ------
B : 0.000000
F : 0.899601 0.000000
Max interatomic separation is 0.8996 Angstrom ( 1.7000 Bohr)
between atoms 2 and 1, "F " and "B ".
Min YX interatomic separation is 0.8996 Angstrom ( 1.7000 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 B 0.899601
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 5.640847 0.000000 1.000000 0.000000
IC 5.640847 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 89592.76 MHz ( 2.988493 cm-1)
@ Nuclear repulsion energy : 26.470588235294 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 60 32 32 16
Symmetry A1 ( 1)
1 B s 1
2 B s 2
3 B s 3
4 B s 4
5 B s 5
6 B pz 8
7 B pz 11
8 B pz 14
9 B pz 17
10 B dxx 18
11 B dyy 21
12 B dzz 23
13 B dxx 24
14 B dyy 27
15 B dzz 29
16 B dxx 30
17 B dyy 33
18 B dzz 35
19 B fxxz 38
20 B fyyz 43
21 B fzzz 45
22 B fxxz 48
23 B fyyz 53
24 B fzzz 55
25 B g500 56
26 B g500 59
27 B g500 61
28 B g500 66
29 B g500 68
30 B g500 70
31 F s 71
32 F s 72
33 F s 73
34 F s 74
35 F s 75
36 F pz 78
37 F pz 81
38 F pz 84
39 F pz 87
40 F dxx 88
41 F dyy 91
42 F dzz 93
43 F dxx 94
44 F dyy 97
45 F dzz 99
46 F dxx 100
47 F dyy 103
48 F dzz 105
49 F fxxz 108
50 F fyyz 113
51 F fzzz 115
52 F fxxz 118
53 F fyyz 123
54 F fzzz 125
55 F g500 126
56 F g500 129
57 F g500 131
58 F g500 136
59 F g500 138
60 F g500 140
Symmetry B1 ( 2)
61 B px 6
62 B px 9
63 B px 12
64 B px 15
65 B dxz 20
66 B dxz 26
67 B dxz 32
68 B fxxx 36
69 B fxyy 39
70 B fxzz 41
71 B fxxx 46
72 B fxyy 49
73 B fxzz 51
74 B g500 58
75 B g500 63
76 B g500 65
77 F px 76
78 F px 79
79 F px 82
80 F px 85
81 F dxz 90
82 F dxz 96
83 F dxz 102
84 F fxxx 106
85 F fxyy 109
86 F fxzz 111
87 F fxxx 116
88 F fxyy 119
89 F fxzz 121
90 F g500 128
91 F g500 133
92 F g500 135
Symmetry B2 ( 3)
93 B py 7
94 B py 10
95 B py 13
96 B py 16
97 B dyz 22
98 B dyz 28
99 B dyz 34
100 B fxxy 37
101 B fyyy 42
102 B fyzz 44
103 B fxxy 47
104 B fyyy 52
105 B fyzz 54
106 B g500 60
107 B g500 67
108 B g500 69
109 F py 77
110 F py 80
111 F py 83
112 F py 86
113 F dyz 92
114 F dyz 98
115 F dyz 104
116 F fxxy 107
117 F fyyy 112
118 F fyzz 114
119 F fxxy 117
120 F fyyy 122
121 F fyzz 124
122 F g500 130
123 F g500 137
124 F g500 139
Symmetry A2 ( 4)
125 B dxy 19
126 B dxy 25
127 B dxy 31
128 B fxyz 40
129 B fxyz 50
130 B g500 57
131 B g500 62
132 B g500 64
133 F dxy 89
134 F dxy 95
135 F dxy 101
136 F fxyz 110
137 F fxyz 120
138 F g500 127
139 F g500 132
140 F g500 134
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
au Debye C m (/(10**-30)
z 0.23180514 0.58918986 1.96532583
Time used in DERHAM is 0.11 seconds
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 11673137 ( 24.0% )
HERMIT - Megabytes written: 133.668
Time used in TWOINT is 3.53 seconds
Total CPU time used in HERMIT: 3.81 seconds
Total wall time used in HERMIT: 0.97 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
-26.388337 -7.755253 -1.795357 -0.772690 -0.352796
-0.120668
Huckel EWMO eigenvalues for symmetry : 2
-0.812556 -0.227344
Huckel EWMO eigenvalues for symmetry : 3
-0.812556 -0.227344
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Jan 22 09:40:55 2020
Host name : nazare013.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 14
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 140 | 60 32 32 16
@ Number of basis functions 140 | 60 32 32 16
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 7 | 5 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 14 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 1.08 seconds
WALL time used in FORMSUP is 0.49 seconds
@ 1 -123.405412078 3.55D+00 -1.23D+02 5 1 1 0
Virial theorem: -V/T = 1.990234
@ MULPOP B -0.20; F 0.20;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -123.824572157 9.56D-01 -4.19D-01 5 1 1 0
Virial theorem: -V/T = 1.970942
@ MULPOP B -0.24; F 0.24;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -123.853496986 2.45D-01 -2.89D-02 5 1 1 0
Virial theorem: -V/T = 1.983054
@ MULPOP B -0.30; F 0.30;
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 4 -123.857061977 7.86D-02 -3.56D-03 5 1 1 0
Virial theorem: -V/T = 1.980264
@ MULPOP B -0.24; F 0.24;
4 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 5 -123.857542091 1.59D-02 -4.80D-04 5 1 1 0
Virial theorem: -V/T = 1.980976
@ MULPOP B -0.24; F 0.24;
-----------------------------------------------------------------------------
@ 6 -123.857587290 2.88D-03 -4.52D-05 5 1 1 0
Virial theorem: -V/T = 1.980915
@ MULPOP B -0.23; F 0.23;
-----------------------------------------------------------------------------
@ 7 -123.857589018 4.62D-04 -1.73D-06 5 1 1 0
Virial theorem: -V/T = 1.980931
@ MULPOP B -0.23; F 0.23;
-----------------------------------------------------------------------------
@ 8 -123.857589048 6.56D-05 -3.05D-08 5 1 1 0
Virial theorem: -V/T = 1.980928
@ MULPOP B -0.23; F 0.23;
-----------------------------------------------------------------------------
@ 9 -123.857589049 9.27D-06 -5.42D-10 5 1 1 0
Virial theorem: -V/T = 1.980928
@ MULPOP B -0.23; F 0.23;
-----------------------------------------------------------------------------
@ 10 -123.857589049 1.03D-06 -6.31D-12 5 1 1 0
Virial theorem: -V/T = 1.980928
@ MULPOP B -0.23; F 0.23;
-----------------------------------------------------------------------------
@ 11 -123.857589049 2.99D-07 -1.42D-13 5 1 1 0
@ *** DIIS converged in 11 iterations !
@ Converged SCF energy, gradient: -123.857589048979 2.99D-07
- total time used in SIRFCK : 0.00 seconds
*** SCF orbital energy analysis ***
Only the 20 lowest virtual orbital energies printed in each symmetry.
Number of electrons : 14
Orbital occupations : 5 1 1 0
Sym Hartree-Fock orbital energies
1 A1 -26.44676370 -7.63414509 -1.91046683 -0.98954806 -0.36420041
0.10616055 0.16639014 0.35094106 0.37662637 0.46598418
0.56789670 0.63749444 0.94481013 1.04869617 1.20291587
1.21825995 1.29706883 1.41456395 1.53676472 2.05156064
2.05622276 2.40090506 2.41674074 2.55096176 2.81803635
2 B1 -0.92322878 0.10875527 0.28607278 0.44520297 0.63882819
0.79247416 1.22698070 1.24679855 1.48665620 1.55443335
2.09524886 2.57583835 3.12752965 3.34683329 3.83474318
3.94898450 4.08235434 4.69093948 5.03316278 5.08428903
5.62549761
3 B2 -0.92322878 0.10875527 0.28607278 0.44520297 0.63882819
0.79247416 1.22698070 1.24679855 1.48665620 1.55443335
2.09524886 2.57583835 3.12752965 3.34683329 3.83474318
3.94898450 4.08235434 4.69093948 5.03316278 5.08428903
5.62549761
4 A2 0.37662637 1.04869617 1.20291587 2.05622276 2.41674074
3.41588027 3.76010407 3.93227718 5.06518567 5.56254499
6.47492973 11.79516141 12.46454102 14.95846908 16.02886373
31.50363972
E(LUMO) : 0.10616055 au (symmetry 1)
- E(HOMO) : -0.36420041 au (symmetry 1)
------------------------------------------
gap : 0.47036097 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 2.214 0.777
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -123.857589048979
@ Nuclear repulsion: 26.470588235294
@ Electronic energy: -150.328177284273
@ Final gradient norm: 0.000000298567
Date and time (Linux) : Wed Jan 22 09:40:56 2020
Host name : nazare013.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 22Jan20 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :s 0.0001 0.9996 -0.0406 0.0162 -0.0042 -0.1065 0.1120
2 B :s 0.0004 0.0225 0.4853 -0.5048 0.6620 -0.6184 0.7598
3 B :s -0.0028 -0.0210 -0.0277 -0.0976 -0.1460 -3.5974 3.7831
4 B :s 0.0006 -0.0042 -0.2928 0.3370 0.1440 2.8676 -5.8386
5 B :s -0.0001 -0.0070 -0.1384 0.1709 0.3566 6.2873 -5.9461
6 B :pz 0.0006 0.0616 0.5743 -0.6412 -0.6516 0.2349 -0.1411
7 B :pz -0.0022 -0.0475 -0.1224 0.0210 0.0153 0.0854 0.3938
8 B :pz 0.0000 -0.0267 -0.2742 0.3120 0.1111 -2.1884 -3.1532
9 B :pz -0.0001 -0.0158 -0.1451 0.1684 0.0985 1.0264 1.5113
10 B :dxx 0.0000 -0.0017 -0.0101 0.0121 0.0102 0.1443 -0.1602
11 B :dyy 0.0000 -0.0017 -0.0101 0.0121 0.0102 0.1443 -0.1602
12 B :dzz -0.0001 0.0023 0.0236 -0.0289 -0.0066 0.1221 -0.1794
13 B :dxx -0.0001 -0.0020 0.0037 -0.0136 -0.0274 -1.1075 1.3886
14 B :dyy -0.0001 -0.0020 0.0037 -0.0136 -0.0274 -1.1075 1.3886
15 B :dzz 0.0001 -0.0114 0.0011 -0.0221 -0.0455 -1.1890 1.3228
16 B :dxx -0.0000 -0.0003 -0.0003 -0.0047 -0.0223 -1.1754 1.2776
17 B :dyy -0.0000 -0.0003 -0.0003 -0.0047 -0.0223 -1.1754 1.2776
18 B :dzz 0.0001 -0.0001 0.0039 -0.0091 -0.0466 -1.2469 1.2757
19 B :fxxz 0.0000 0.0009 -0.0001 0.0038 0.0014 0.0185 0.0277
20 B :fyyz 0.0000 0.0009 -0.0001 0.0038 0.0014 0.0185 0.0277
21 B :fzzz 0.0001 0.0023 0.0108 -0.0093 -0.0032 0.0099 0.0247
22 B :fxxz 0.0000 -0.0006 -0.0004 -0.0030 0.0000 0.1682 0.2821
23 B :fyyz 0.0000 -0.0006 -0.0004 -0.0030 0.0000 0.1682 0.2821
24 B :fzzz 0.0000 -0.0013 0.0036 -0.0072 -0.0033 0.1641 0.2960
25 B :g500 0.0000 -0.0000 -0.0008 0.0012 0.0017 0.0458 -0.0568
26 B :g500 0.0000 -0.0001 -0.0015 0.0023 0.0035 0.0917 -0.1136
27 B :g500 -0.0001 0.0002 -0.0003 0.0005 0.0030 0.0925 -0.1116
28 B :g500 0.0000 -0.0000 -0.0008 0.0012 0.0017 0.0458 -0.0568
29 B :g500 -0.0001 0.0002 -0.0003 0.0005 0.0030 0.0925 -0.1116
30 B :g500 -0.0000 0.0006 0.0027 -0.0031 0.0002 0.0464 -0.0530
31 F :s 1.0019 -0.0017 -0.0107 -0.0006 -0.0003 0.0055 0.0014
32 F :s 0.0094 0.0173 0.9176 0.2455 -0.1366 -0.0893 -0.0811
33 F :s 0.0004 0.0039 0.0102 -0.0052 -0.0145 -0.1191 -0.0746
34 F :s -0.0011 -0.0013 -0.0974 0.1779 0.0350 0.0401 -0.0706
35 F :s -0.0049 -0.0009 -0.0829 0.1360 0.0700 1.4469 1.0765
36 F :pz -0.0055 -0.0167 -0.2287 0.9700 0.0874 -0.1083 -0.0076
37 F :pz 0.0031 0.0092 0.0142 0.0026 0.0009 0.0164 -0.0044
38 F :pz -0.0014 -0.0338 0.0045 -0.1547 -0.0295 -0.1838 0.0065
39 F :pz 0.0014 0.0018 0.0347 -0.0901 -0.0356 -0.3992 -0.4121
45 F :dzz 0.0004 0.0017 0.0010 -0.0056 -0.0027 -0.0165 -0.0075
46 F :dxx 0.0003 0.0036 0.0050 0.0084 -0.0042 -0.0985 -0.0797
47 F :dyy 0.0003 0.0036 0.0050 0.0084 -0.0042 -0.0985 -0.0797
48 F :dzz 0.0009 0.0073 0.0191 0.0097 -0.0066 -0.0380 -0.0091
52 F :fxxz 0.0003 0.0040 0.0056 0.0036 -0.0015 0.0073 -0.0107
53 F :fyyz 0.0003 0.0040 0.0056 0.0036 -0.0015 0.0073 -0.0107
54 F :fzzz 0.0002 0.0029 0.0010 0.0069 0.0008 0.0006 -0.0194
Orbital 8 9 10 11 12 13 14
1 B :s -0.1279 0.0000 0.1657 0.2615 0.0890 0.3249 -0.0000
2 B :s -0.3712 0.0000 0.5276 0.7141 0.4395 1.7887 -0.0000
3 B :s -3.1771 0.0000 6.4845 9.5583 3.3785 10.3508 -0.0000
4 B :s 16.0116 -0.0000 0.9540 -22.2509 7.4381 -29.3796 0.0000
5 B :s 3.0969 0.0000 -7.0825 -7.4187 -1.0030 -4.8651 0.0000
6 B :pz -0.0485 0.0000 0.0527 0.6061 0.1868 -0.4800 -0.0000
7 B :pz 3.1945 -0.0000 0.7862 0.3111 5.2184 -3.9673 0.0000
8 B :pz -1.4583 0.0000 8.4199 -8.2756 -7.3803 6.6133 -0.0000
9 B :pz 0.3566 -0.0000 -1.1397 1.1401 -0.3767 -0.6387 0.0000
10 B :dxx 0.1798 0.1330 -0.2265 -0.4258 -0.0139 -0.4804 -0.3157
11 B :dyy 0.1798 -0.1330 -0.2265 -0.4258 -0.0139 -0.4804 0.3157
12 B :dzz 0.1742 0.0000 -0.1787 -0.3856 -0.2765 -0.2161 -0.0000
13 B :dxx -1.6723 -0.7584 1.6249 3.5688 -0.1528 3.7013 2.1977
14 B :dyy -1.6723 0.7584 1.6249 3.5688 -0.1528 3.7013 -2.1977
15 B :dzz -0.2241 -0.0000 2.5012 2.9660 2.8214 1.8582 0.0000
16 B :dxx -1.5253 0.6622 1.4638 2.5320 0.2421 2.1722 -0.5362
17 B :dyy -1.5253 -0.6622 1.4638 2.5320 0.2421 2.1722 0.5362
18 B :dzz -0.1320 -0.0000 2.8124 2.2866 -1.3487 1.1411 0.0000
19 B :fxxz -0.0117 -0.0000 -0.0597 0.0617 -0.0197 -0.0722 -0.0156
20 B :fyyz -0.0117 0.0000 -0.0597 0.0617 -0.0197 -0.0722 0.0156
21 B :fzzz 0.0414 -0.0000 -0.0106 0.0554 0.0119 -0.0904 0.0000
22 B :fxxz 0.6674 0.0214 -0.3350 0.5290 1.2992 -1.5097 0.2096
23 B :fyyz 0.6674 -0.0214 -0.3350 0.5290 1.2992 -1.5097 -0.2096
24 B :fzzz 0.8989 -0.0000 -0.1890 0.5332 1.2908 -1.7891 0.0000
25 B :g500 0.0690 0.0633 -0.0666 -0.1484 0.0207 -0.1586 -0.1681
26 B :g500 0.1380 -0.0000 -0.1332 -0.2968 0.0414 -0.3172 0.0000
27 B :g500 0.0665 0.0657 -0.1689 -0.2582 -0.1461 -0.1912 -0.1580
28 B :g500 0.0690 -0.0633 -0.0666 -0.1484 0.0207 -0.1586 0.1681
29 B :g500 0.0665 -0.0657 -0.1689 -0.2582 -0.1461 -0.1912 0.1580
30 B :g500 0.0166 0.0000 -0.0880 -0.1074 -0.1774 -0.0565 -0.0000
31 F :s -0.0285 -0.0000 -0.0477 0.0186 0.0146 0.0328 0.0000
32 F :s -0.0812 -0.0000 -0.4341 0.2312 0.0000 0.1994 0.0000
33 F :s 0.4831 0.0000 0.7418 -0.3430 0.0224 -0.3910 -0.0000
34 F :s -0.2643 -0.0000 0.0714 -0.4670 -0.7572 -0.7568 0.0000
35 F :s -13.2797 0.0000 -14.5998 7.8997 -8.4713 15.8216 -0.0000
36 F :pz -0.1782 -0.0000 -0.1461 -0.0772 -0.0921 -0.2909 0.0000
37 F :pz -0.0434 0.0000 -0.0938 -0.0048 0.0580 0.0340 -0.0000
38 F :pz 1.0479 0.0000 1.1735 -0.1573 0.4391 -0.6918 0.0000
39 F :pz 3.1040 -0.0000 2.4283 -2.0061 6.5835 -2.7041 0.0000
40 F :dxx 0.0127 0.0011 0.0194 -0.0075 -0.0017 -0.0129 0.0061
41 F :dyy 0.0127 -0.0011 0.0194 -0.0075 -0.0017 -0.0129 -0.0061
42 F :dzz 0.0064 -0.0000 0.0087 -0.0028 -0.0122 -0.0080 0.0000
43 F :dxx 0.0291 0.0034 0.0474 -0.0250 -0.0121 -0.0306 0.0065
44 F :dyy 0.0291 -0.0034 0.0474 -0.0250 -0.0121 -0.0306 -0.0065
45 F :dzz 0.0494 0.0000 0.0815 -0.0328 0.0393 -0.0151 -0.0000
46 F :dxx 0.4250 0.0063 0.6972 -0.3899 -0.0306 -0.4447 0.0216
47 F :dyy 0.4250 -0.0063 0.6972 -0.3899 -0.0306 -0.4447 -0.0216
48 F :dzz 0.2511 -0.0000 0.4586 -0.1768 -0.4869 -0.5439 0.0000
52 F :fxxz -0.0491 0.0025 -0.0576 -0.0085 0.0114 0.0666 -0.0005
53 F :fyyz -0.0491 -0.0025 -0.0576 -0.0085 0.0114 0.0666 0.0005
54 F :fzzz -0.0215 0.0000 -0.0295 -0.0405 0.0733 0.0631 -0.0000
56 F :g500 0.0125 0.0000 0.0171 -0.0057 0.0043 -0.0110 -0.0000
57 F :g500 0.0051 0.0003 0.0103 -0.0070 -0.0070 -0.0049 0.0016
59 F :g500 0.0051 -0.0003 0.0103 -0.0070 -0.0070 -0.0049 -0.0016
Orbital 15
10 B :dxx -0.1624
11 B :dyy 0.1624
13 B :dxx 1.0717
14 B :dyy -1.0717
16 B :dxx -0.2320
17 B :dyy 0.2320
19 B :fxxz 0.0389
20 B :fyyz -0.0389
22 B :fxxz -0.5096
23 B :fyyz 0.5096
25 B :g500 -0.0808
27 B :g500 -0.1150
28 B :g500 0.0808
29 B :g500 0.1150
46 F :dxx 0.0748
47 F :dyy -0.0748
52 F :fxxz -0.0252
53 F :fyyz 0.0252
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :px -0.4811 -0.2443 -0.5869 0.0547 -1.0718 0.9152 0.0000
2 B :px 0.0144 -0.5233 0.9393 0.8141 -2.1614 1.1652 -0.0000
3 B :px 0.2305 2.2907 -4.2776 -5.2835 5.9759 -9.3586 0.0000
4 B :px 0.1145 -1.3996 1.3559 0.7661 -0.9353 0.3652 -0.0000
5 B :dxz -0.0315 0.0025 0.1276 -0.2875 -0.1030 0.1331 0.0000
6 B :dxz -0.0645 -0.0270 -0.5767 1.4125 -0.5857 -2.2222 -0.0000
7 B :dxz -0.0034 -0.0293 0.4675 -1.8417 -1.3497 -1.2688 -0.0000
8 B :fxxx 0.0013 -0.0131 0.0187 0.0235 -0.0266 0.0513 -0.0264
9 B :fxyy 0.0013 -0.0131 0.0187 0.0235 -0.0266 0.0513 0.0791
10 B :fxzz -0.0135 -0.0176 0.0344 -0.0037 -0.1248 -0.0630 -0.0000
11 B :fxxx -0.0057 -0.2379 0.3992 0.4708 -0.7691 0.7907 0.2178
12 B :fxyy -0.0057 -0.2379 0.3992 0.4708 -0.7691 0.7907 -0.6535
13 B :fxzz -0.0180 -0.2511 0.4493 0.3201 -1.0836 0.4116 -0.0000
14 B :g500 0.0024 0.0008 0.0531 -0.1268 0.0115 0.1414 0.0044
15 B :g500 0.0024 0.0008 0.0531 -0.1268 0.0115 0.1414 -0.0132
16 B :g500 -0.0019 -0.0020 0.0605 -0.1475 -0.0374 0.0867 0.0000
17 F :px -0.9118 0.2261 0.2467 0.3222 0.0249 -0.3405 0.0000
18 F :px -0.0132 -0.0127 0.0516 0.0815 0.0817 0.3943 -0.0000
19 F :px 0.0864 0.0824 -0.2748 -0.1481 -0.0915 -1.5195 0.0000
20 F :px 0.0687 0.1471 0.1725 1.3077 2.9250 4.4124 0.0000
22 F :dxz 0.0114 0.0026 0.0050 0.0087 0.0402 0.0218 -0.0000
23 F :dxz 0.0010 -0.0277 0.0807 -0.1719 -0.3912 -0.5158 -0.0000
24 F :fxxx -0.0002 0.0001 0.0009 0.0018 0.0055 0.0112 0.0007
25 F :fxyy -0.0002 0.0001 0.0009 0.0018 0.0055 0.0112 -0.0021
27 F :fxxx -0.0055 -0.0048 0.0240 0.0353 0.0549 0.1979 -0.0014
28 F :fxyy -0.0055 -0.0048 0.0240 0.0353 0.0549 0.1979 0.0041
29 F :fxzz -0.0078 -0.0005 0.0158 0.0530 0.1047 0.2629 -0.0000
Orbital 8 9 10 11
1 B :px -0.1877 0.8252 0.5395 0.4949
2 B :px 0.5822 -3.2223 0.3690 0.7491
3 B :px 2.2457 8.1494 5.3469 4.1725
4 B :px 0.0551 -1.1388 -0.5368 -0.1890
5 B :dxz 0.8413 0.2632 -0.3202 -0.2245
6 B :dxz -3.7281 -3.7117 4.3240 3.3283
7 B :dxz 1.8363 -0.4510 0.5860 0.6770
8 B :fxxx -0.0166 -0.0561 -0.0285 -0.0612
9 B :fxyy -0.0166 -0.0561 -0.0285 -0.0612
10 B :fxzz 0.1331 -0.2089 0.0679 0.2113
11 B :fxxx -0.2065 -1.2226 -0.7968 -0.4346
12 B :fxyy -0.2065 -1.2226 -0.7968 -0.4346
13 B :fxzz 0.5948 -2.3945 0.8523 -0.0271
14 B :g500 0.3396 0.2037 -0.2402 -0.2573
15 B :g500 0.3396 0.2037 -0.2402 -0.2573
16 B :g500 0.4383 0.0894 -0.1247 -0.1554
17 F :px 0.3271 0.3124 -0.3843 -0.5269
18 F :px 0.0197 -1.0445 1.3792 -1.2317
19 F :px -0.6577 5.1447 -6.5786 4.4521
20 F :px -2.5827 1.8289 -1.9675 -3.4282
21 F :dxz 0.0128 -0.0140 -0.0035 0.0312
22 F :dxz -0.0234 0.0061 -0.0409 0.0139
23 F :dxz 0.8178 -0.9113 0.6024 1.6983
24 F :fxxx -0.0044 -0.0065 0.0092 -0.0261
25 F :fxyy -0.0044 -0.0065 0.0092 -0.0261
26 F :fxzz 0.0028 -0.0060 0.0129 -0.0180
27 F :fxxx -0.0114 -0.3986 0.5303 -0.5648
28 F :fxyy -0.0114 -0.3986 0.5303 -0.5648
29 F :fxzz -0.0827 -0.3127 0.4647 -0.7264
32 F :g500 0.0087 -0.0089 0.0074 0.0148
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :py -0.4811 -0.2443 -0.5869 0.0547 -1.0718 0.9152 -0.0000
2 B :py 0.0144 -0.5233 0.9393 0.8141 -2.1614 1.1652 -0.0000
3 B :py 0.2305 2.2907 -4.2776 -5.2835 5.9759 -9.3586 0.0000
4 B :py 0.1145 -1.3996 1.3559 0.7661 -0.9353 0.3652 0.0000
5 B :dyz -0.0315 0.0025 0.1276 -0.2875 -0.1030 0.1331 0.0000
6 B :dyz -0.0645 -0.0270 -0.5767 1.4125 -0.5857 -2.2222 -0.0000
7 B :dyz -0.0034 -0.0293 0.4675 -1.8417 -1.3497 -1.2688 -0.0000
8 B :fxxy 0.0013 -0.0131 0.0187 0.0235 -0.0266 0.0513 0.0791
9 B :fyyy 0.0013 -0.0131 0.0187 0.0235 -0.0266 0.0513 -0.0264
10 B :fyzz -0.0135 -0.0176 0.0344 -0.0037 -0.1248 -0.0630 -0.0000
11 B :fxxy -0.0057 -0.2379 0.3992 0.4708 -0.7691 0.7907 -0.6535
12 B :fyyy -0.0057 -0.2379 0.3992 0.4708 -0.7691 0.7907 0.2178
13 B :fyzz -0.0180 -0.2511 0.4493 0.3201 -1.0836 0.4116 -0.0000
14 B :g500 0.0024 0.0008 0.0531 -0.1268 0.0115 0.1414 -0.0132
15 B :g500 0.0024 0.0008 0.0531 -0.1268 0.0115 0.1414 0.0044
16 B :g500 -0.0019 -0.0020 0.0605 -0.1475 -0.0374 0.0867 0.0000
17 F :py -0.9118 0.2261 0.2467 0.3222 0.0249 -0.3405 -0.0000
18 F :py -0.0132 -0.0127 0.0516 0.0815 0.0817 0.3943 0.0000
19 F :py 0.0864 0.0824 -0.2748 -0.1481 -0.0915 -1.5195 0.0000
20 F :py 0.0687 0.1471 0.1725 1.3077 2.9250 4.4124 0.0000
22 F :dyz 0.0114 0.0026 0.0050 0.0087 0.0402 0.0218 0.0000
23 F :dyz 0.0010 -0.0277 0.0807 -0.1719 -0.3912 -0.5158 -0.0000
24 F :fxxy -0.0002 0.0001 0.0009 0.0018 0.0055 0.0112 -0.0021
25 F :fyyy -0.0002 0.0001 0.0009 0.0018 0.0055 0.0112 0.0007
27 F :fxxy -0.0055 -0.0048 0.0240 0.0353 0.0549 0.1979 0.0041
28 F :fyyy -0.0055 -0.0048 0.0240 0.0353 0.0549 0.1979 -0.0014
29 F :fyzz -0.0078 -0.0005 0.0158 0.0530 0.1047 0.2629 -0.0000
Orbital 8 9 10 11
1 B :py -0.1877 0.8252 0.5395 0.4949
2 B :py 0.5822 -3.2223 0.3690 0.7491
3 B :py 2.2457 8.1494 5.3469 4.1725
4 B :py 0.0551 -1.1388 -0.5368 -0.1890
5 B :dyz 0.8413 0.2632 -0.3202 -0.2245
6 B :dyz -3.7281 -3.7117 4.3240 3.3283
7 B :dyz 1.8363 -0.4510 0.5860 0.6770
8 B :fxxy -0.0166 -0.0561 -0.0285 -0.0612
9 B :fyyy -0.0166 -0.0561 -0.0285 -0.0612
10 B :fyzz 0.1331 -0.2089 0.0679 0.2113
11 B :fxxy -0.2065 -1.2226 -0.7968 -0.4346
12 B :fyyy -0.2065 -1.2226 -0.7968 -0.4346
13 B :fyzz 0.5948 -2.3945 0.8523 -0.0271
14 B :g500 0.3396 0.2037 -0.2402 -0.2573
15 B :g500 0.3396 0.2037 -0.2402 -0.2573
16 B :g500 0.4383 0.0894 -0.1247 -0.1554
17 F :py 0.3271 0.3124 -0.3843 -0.5269
18 F :py 0.0197 -1.0445 1.3792 -1.2317
19 F :py -0.6577 5.1447 -6.5786 4.4521
20 F :py -2.5827 1.8289 -1.9675 -3.4282
21 F :dyz 0.0128 -0.0140 -0.0035 0.0312
22 F :dyz -0.0234 0.0061 -0.0409 0.0139
23 F :dyz 0.8178 -0.9113 0.6024 1.6983
24 F :fxxy -0.0044 -0.0065 0.0092 -0.0261
25 F :fyyy -0.0044 -0.0065 0.0092 -0.0261
26 F :fyzz 0.0028 -0.0060 0.0129 -0.0180
27 F :fxxy -0.0114 -0.3986 0.5303 -0.5648
28 F :fyyy -0.0114 -0.3986 0.5303 -0.5648
29 F :fyzz -0.0827 -0.3127 0.4647 -0.7264
32 F :g500 0.0087 -0.0089 0.0074 0.0148
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :dxy 0.2660 -0.6314 -0.3247 -0.3269 -1.5723 0.0000 -0.1203
2 B :dxy -1.5167 4.3953 2.1434 2.3952 6.7362 -0.0000 0.0158
3 B :dxy 1.3243 -1.0723 -0.4640 -0.1821 -0.8427 0.0000 -0.0414
4 B :fxyz -0.0001 -0.0313 0.0778 0.0677 -0.0868 0.0000 0.4935
5 B :fxyz 0.0427 0.4191 -1.0192 0.9845 -0.1101 -0.0000 -0.7531
6 B :g500 0.1267 -0.3362 -0.1615 -0.1702 -0.7112 -0.2887 0.0605
7 B :g500 0.1267 -0.3362 -0.1615 -0.1702 -0.7112 0.2887 0.0605
8 B :g500 0.1314 -0.3160 -0.2301 -0.0408 -0.7502 0.0000 -0.7834
9 F :dxy 0.0022 0.0121 -0.0092 0.0001 -0.0055 0.0000 0.0155
10 F :dxy 0.0068 0.0130 0.0038 -0.1394 -0.0042 -0.0000 -0.0130
11 F :dxy 0.0125 0.0432 0.1496 -1.7874 0.3087 0.0000 0.9162
12 F :fxyz -0.0014 -0.0023 0.0083 -0.0112 0.0089 -0.0000 0.0283
13 F :fxyz 0.0050 -0.0010 -0.0504 0.0983 -0.0202 -0.0000 -0.3446
14 F :g500 -0.0000 0.0024 -0.0027 0.0297 -0.0048 -0.0001 0.0134
15 F :g500 -0.0000 0.0024 -0.0027 0.0297 -0.0048 0.0001 0.0134
16 F :g500 0.0006 0.0033 -0.0063 0.0192 -0.0048 0.0000 0.0220
Orbital 8 9 10
1 B :dxy 0.1434 0.2908 -0.0645
2 B :dxy -1.4001 5.3586 -1.2902
3 B :dxy 0.0593 -0.5065 0.0503
4 B :fxyz -0.9575 -0.1938 -0.0518
5 B :fxyz -0.2225 -0.0650 -0.4613
6 B :g500 0.2000 -0.6854 0.1034
7 B :g500 0.2000 -0.6854 0.1034
8 B :g500 -0.5817 -0.7684 0.0517
9 F :dxy -0.0297 -0.0116 -0.2328
10 F :dxy -0.0751 -0.0210 0.0309
11 F :dxy 1.3493 0.3064 1.3402
12 F :fxyz 0.0075 0.0108 0.0426
13 F :fxyz -0.0460 -0.2134 -0.5736
14 F :g500 -0.0209 -0.0082 -0.1466
15 F :g500 -0.0209 -0.0082 -0.1466
16 F :g500 0.0233 0.0023 -0.1479
Total CPU time used in SIRIUS : 2.30 seconds
Total wall time used in SIRIUS : 0.80 seconds
Date and time (Linux) : Wed Jan 22 09:40:56 2020
Host name : nazare013.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
NOTE: 1 warnings have been issued.
Check output, result, and error files for "WARNING".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 337
Number of t2 amplitudes : 118408
Total number of amplitudes in ccsd : 118745
Iter. 1: Coupled cluster MP2 energy : -124.2697381073333958
Iter. 1: Coupled cluster CC2 energy : -124.2696734625492070
Iter. 2: Coupled cluster CC2 energy : -124.2720022359475962
Iter. 3: Coupled cluster CC2 energy : -124.2723435259048443
Iter. 4: Coupled cluster CC2 energy : -124.2722677912943254
Iter. 5: Coupled cluster CC2 energy : -124.2722631621948750
Iter. 6: Coupled cluster CC2 energy : -124.2722675708581903
Iter. 7: Coupled cluster CC2 energy : -124.2722674757671513
Iter. 8: Coupled cluster CC2 energy : -124.2722673341800146
Iter. 9: Coupled cluster CC2 energy : -124.2722673440955106
CC2 energy converged to within 0.10D-07 is -124.272267344096
Final 2-norm of the CC vector function: 7.17266035D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -123.8575890490
Total MP2 energy: -124.2697381073
Total CC2 energy: -124.2722673441
+--------------------------------------------+
! 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: 118745
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.221
Start vector guessed from diagonal
... selected element no.222
Start vector guessed from diagonal
... selected element no.223
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2894958478 7.8775827425
2 0.3441177483 9.3639202616
3 0.4918845188 13.3848586271
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -123.982771496266281
@@ 1 2 -123.928149595825516
@@ 1 3 -123.780382825327109
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8776 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2707 %
Double Excitation Contribution : 2.7293 %
||T1||/||T2|| : 5.9699
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.964010 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.082551 |
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.045822 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | 0.043443 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | -0.051371 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | 0.033928 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | 0.033928 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.197252
Printed all double excitations greater than 0.033041
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3639 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6029 %
Double Excitation Contribution : 2.3971 %
||T1||/||T2|| : 6.3809
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 222 | | 0.965553 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.065181 |
| 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | 0.079734 |
| 1 1 1 1 | 5 2 5 5 | 225 222 | 25422 | -0.038742 |
| 1 1 1 1 | 6 2 5 5 | 226 222 | 25647 | -0.040119 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.197588
Printed all double excitations greater than 0.030965
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3849 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2294 %
Double Excitation Contribution : 2.7706 %
||T1||/||T2|| : 5.9240
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 5 | 223 | | 0.974986 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | -0.047364 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | 24975 | 0.066053 |
| 1 1 1 1 | 5 3 5 5 | 225 223 | 25423 | -0.040236 |
| 1 1 1 1 | 6 3 5 5 | 226 223 | 25648 | -0.044353 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.197210
Printed all double excitations greater than 0.033290
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 237153
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.221
Start vector guessed from diagonal
... selected element no.222
Start vector guessed from diagonal
... selected element no.223
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2631507781 7.1606969291
2 0.3100134958 8.4358963458
3 0.4554424868 12.3932204943
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.009116565954869
@@ 1 2 -123.962253848245581
@@ 1 3 -123.816824857279798
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1607 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4718 %
Double Excitation Contribution (+/-): 0.0960 % / 0.4322 %
||T1||/||T2|| : 13.7236
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.950396 |
| 1 1 | 3 5 | 223 | | -0.202227 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.025520 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.022159 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | (-) 25421 | -0.019297 |
| 1 1 1 1 | 6 1 5 5 | 226 221 | (-) 25646 | -0.014681 |
| 1 1 1 1 | 8 1 5 5 | 228 221 | (-) 26099 | 0.017850 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.015147 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.015147 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.199471
Printed all double excitations greater than 0.014535
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4359 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5664 %
Double Excitation Contribution (+/-): 0.0536 % / 0.3800 %
||T1||/||T2|| : 15.1534
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 222 | | 0.965245 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.031825 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | 0.016407 |
| 1 1 1 1 | 5 2 5 5 | 225 222 | (-) 25422 | -0.015704 |
| 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | -0.022832 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.199566
Printed all double excitations greater than 0.013170
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.3932 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3844 %
Double Excitation Contribution (+/-): 0.0984 % / 0.5172 %
||T1||/||T2|| : 12.7060
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.224854 |
| 1 1 | 3 5 | 223 | | 0.947101 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.016048 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.038953 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | -0.020525 |
| 1 1 1 1 | 5 3 5 5 | 225 223 | (-) 25423 | -0.015915 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.199383
Printed all double excitations greater than 0.015692
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 108480
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.125
Start vector guessed from diagonal
... selected element no.126
Start vector guessed from diagonal
... selected element no.127
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2698697291 7.3435288865
2 0.3946769559 10.7397062849
3 0.5554253679 15.1138930852
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.002397614947640
@@ 2 2 -123.877590388228299
@@ 2 3 -123.716841976222028
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3435 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7551 %
Double Excitation Contribution : 3.2449 %
||T1||/||T2|| : 5.4606
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.953502 |
| 2 1 | 2 5 | 126 | | 0.224249 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.079034 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.063648 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | 0.056917 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | -0.039187 |
| 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | -0.036434 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.196728
Printed all double excitations greater than 0.036027
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7397 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4048 %
Double Excitation Contribution : 2.5952 %
||T1||/||T2|| : 6.1264
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | -0.220850 |
| 2 1 | 2 5 | 126 | | 0.937940 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.065918 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.056720 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.197388
Printed all double excitations greater than 0.032219
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1139 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3078 %
Double Excitation Contribution : 3.6922 %
||T1||/||T2|| : 5.1073
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 5 | 127 | | 0.967612 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.039425 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.065056 |
| 1 1 2 1 | 40 24 1 4 | 195 189 | 42683 | -0.068227 |
| 1 1 2 1 | 41 24 1 4 | 196 189 | 42684 | 0.059198 |
| 1 1 2 1 | 42 24 1 4 | 197 189 | 42685 | 0.042543 |
| 1 1 2 1 | 44 24 1 4 | 199 189 | 42687 | -0.050732 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.196273
Printed all double excitations greater than 0.038430
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 216734
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.125
Start vector guessed from diagonal
... selected element no.126
Start vector guessed from diagonal
... selected element no.127
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1876422764 5.1060060779
2 0.3516360257 9.5685029981
3 0.5514188250 15.0048695065
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.084625067669208
@@ 2 2 -123.920631318367924
@@ 2 3 -123.720848519139992
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1060 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6769 %
Double Excitation Contribution (+/-): 0.0574 % / 0.2657 %
||T1||/||T2|| : 17.5638
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.790956 |
| 2 1 | 2 5 | 126 | | 0.591702 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.017281 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.015906 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | 0.012922 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.199677
Printed all double excitations greater than 0.011369
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5685 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4111 %
Double Excitation Contribution (+/-): 0.0794 % / 0.5095 %
||T1||/||T2|| : 12.9923
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | -0.596370 |
| 2 1 | 2 5 | 126 | | 0.769722 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.026672 |
| 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.019724 |
| 2 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.016647 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | -0.019081 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.020342 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | -0.016160 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.199410
Printed all double excitations greater than 0.015348
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.0049 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4117 %
Double Excitation Contribution (+/-): 0.0867 % / 0.5016 %
||T1||/||T2|| : 12.9995
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 5 | 127 | | 0.979698 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 40 24 1 4 | 195 189 | (-) 42683 | 0.027344 |
| 1 1 2 1 | 41 24 1 4 | 196 189 | (-) 42684 | -0.026400 |
| 1 1 2 1 | 42 24 1 4 | 197 189 | (-) 42685 | -0.018199 |
| 1 1 2 1 | 44 24 1 4 | 199 189 | (-) 42687 | 0.016983 |
| 1 1 2 1 | 45 24 1 4 | 200 189 | (-) 42688 | 0.016280 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.199411
Printed all double excitations greater than 0.015340
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 108480
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.125
Start vector guessed from diagonal
... selected element no.126
Start vector guessed from diagonal
... selected element no.127
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2698697291 7.3435288865
2 0.3946769559 10.7397062849
3 0.5554253679 15.1138930852
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.002397614947668
@@ 3 2 -123.877590388228626
@@ 3 3 -123.716841976222284
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3435 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7551 %
Double Excitation Contribution : 3.2449 %
||T1||/||T2|| : 5.4606
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.953502 |
| 3 1 | 2 5 | 126 | | 0.224249 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.079034 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.063648 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | 0.056917 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | -0.039187 |
| 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | -0.036434 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.196728
Printed all double excitations greater than 0.036027
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7397 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4048 %
Double Excitation Contribution : 2.5952 %
||T1||/||T2|| : 6.1264
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | -0.220850 |
| 3 1 | 2 5 | 126 | | 0.937940 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.065918 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.056720 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.197388
Printed all double excitations greater than 0.032219
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1139 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3078 %
Double Excitation Contribution : 3.6922 %
||T1||/||T2|| : 5.1073
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 5 | 127 | | 0.967612 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.039425 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.065056 |
| 1 1 3 1 | 24 24 1 4 | 195 189 | 42683 | -0.068227 |
| 1 1 3 1 | 25 24 1 4 | 196 189 | 42684 | 0.059198 |
| 1 1 3 1 | 26 24 1 4 | 197 189 | 42685 | 0.042543 |
| 1 1 3 1 | 28 24 1 4 | 199 189 | 42687 | -0.050732 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.196273
Printed all double excitations greater than 0.038430
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 216734
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.125
Start vector guessed from diagonal
... selected element no.126
Start vector guessed from diagonal
... selected element no.127
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1876422764 5.1060060779
2 0.3516360257 9.5685029981
3 0.5514188250 15.0048695065
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.084625067669208
@@ 3 2 -123.920631318368166
@@ 3 3 -123.720848519140247
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1060 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6769 %
Double Excitation Contribution (+/-): 0.0574 % / 0.2657 %
||T1||/||T2|| : 17.5638
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.790956 |
| 3 1 | 2 5 | 126 | | 0.591702 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.017281 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.015906 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | 0.012922 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.199677
Printed all double excitations greater than 0.011369
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5685 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4111 %
Double Excitation Contribution (+/-): 0.0794 % / 0.5095 %
||T1||/||T2|| : 12.9923
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | -0.596370 |
| 3 1 | 2 5 | 126 | | 0.769722 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.026672 |
| 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.019724 |
| 3 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.016647 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | -0.019081 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.020342 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | -0.016160 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.199410
Printed all double excitations greater than 0.015348
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.0049 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4117 %
Double Excitation Contribution (+/-): 0.0867 % / 0.5016 %
||T1||/||T2|| : 12.9995
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 5 | 127 | | 0.979698 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 24 24 1 4 | 195 189 | (-) 42683 | 0.027344 |
| 1 1 3 1 | 25 24 1 4 | 196 189 | (-) 42684 | -0.026400 |
| 1 1 3 1 | 26 24 1 4 | 197 189 | (-) 42685 | -0.018199 |
| 1 1 3 1 | 28 24 1 4 | 199 189 | (-) 42687 | 0.016983 |
| 1 1 3 1 | 29 24 1 4 | 200 189 | (-) 42688 | 0.016280 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.199411
Printed all double excitations greater than 0.015340
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 99072
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 65
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 81
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4832495073 13.1498880114
2 0.6932674892 18.8647680076
3 0.6944223644 18.8961937620
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.789017836833168
@@ 4 2 -123.578999854944641
@@ 4 3 -123.577844979685310
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1499 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9772 %
Double Excitation Contribution : 4.0228 %
||T1||/||T2|| : 4.8845
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 65 | | 0.976619 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.086283 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.051135 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.051133 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | -0.047218 |
| 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | -0.072779 |
| 4 1 1 1 | 16 44 4 3 | 64 154 | 72866 | 0.050612 |
| 4 1 1 1 | 1 44 5 3 | 65 154 | 72867 | 0.061755 |
| 4 1 1 1 | 3 44 5 3 | 67 154 | 72869 | -0.044921 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.195936
Printed all double excitations greater than 0.040114
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.8648 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8015 %
Double Excitation Contribution : 4.1985 %
||T1||/||T2|| : 4.7768
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 | 112 | | -0.577613 |
| 2 3 | 2 1 | 113 | | -0.347614 |
| 3 2 | 1 1 | 81 | | 0.577652 |
| 3 2 | 2 1 | 82 | | 0.347640 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.014809 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.014808 |
| 4 2 2 1 | 9 1 1 3 | 164 63 | 14176 | 0.008270 |
| 4 2 2 1 | 16 1 1 3 | 171 63 | 14183 | -0.008815 |
| 4 2 2 1 | 4 1 1 5 | 159 125 | 28183 | 0.016114 |
| 4 2 2 1 | 4 2 1 5 | 159 126 | 28409 | 0.015262 |
| 4 2 2 1 | 10 2 1 5 | 165 126 | 28415 | 0.008752 |
| 1 2 3 1 | 41 1 1 3 | 212 63 | 14224 | 0.008270 |
| 1 2 3 1 | 43 1 1 3 | 214 63 | 14226 | -0.008815 |
| 1 2 3 1 | 40 1 1 5 | 211 125 | 28235 | 0.016113 |
| 1 2 3 1 | 40 2 1 5 | 211 126 | 28461 | 0.015261 |
| 1 2 3 1 | 42 2 1 5 | 213 126 | 28463 | 0.008752 |
| 3 1 1 2 | 1 1 5 1 | 125 156 | 35155 | -0.016113 |
| 3 1 1 2 | 2 1 5 1 | 126 156 | 35156 | -0.015261 |
| 3 1 1 2 | 1 2 3 1 | 63 157 | 35319 | -0.008269 |
| 3 1 1 2 | 2 3 5 1 | 126 158 | 35608 | -0.008752 |
| 3 1 1 2 | 1 4 3 1 | 63 159 | 35771 | 0.008815 |
| 3 1 1 2 | 1 20 5 1 | 125 175 | 39449 | 0.016112 |
| 3 1 1 2 | 2 20 5 1 | 126 175 | 39450 | 0.015260 |
| 3 1 1 2 | 1 25 3 1 | 63 180 | 40517 | 0.008269 |
| 3 1 1 2 | 2 26 5 1 | 126 181 | 40806 | 0.008751 |
| 3 1 1 2 | 1 32 3 1 | 63 187 | 42099 | -0.008815 |
| 4 1 1 1 | 7 45 1 3 | 7 155 | 72951 | 0.008905 |
| 4 1 1 1 | 4 27 1 4 | 4 192 | 78202 | -0.015291 |
| 4 1 1 1 | 6 27 1 4 | 6 192 | 78204 | -0.014143 |
| 4 1 1 1 | 8 27 1 4 | 8 192 | 78206 | -0.014951 |
| 4 1 1 1 | 10 27 1 4 | 10 192 | 78208 | -0.008359 |
| 4 1 1 1 | 11 27 1 4 | 11 192 | 78209 | -0.017254 |
| 4 1 1 1 | 14 27 1 4 | 14 192 | 78212 | -0.011549 |
| 4 1 1 1 | 2 27 2 4 | 18 192 | 78216 | 0.013112 |
| 4 1 1 1 | 12 27 4 4 | 60 192 | 78258 | 0.020273 |
| 4 1 1 1 | 14 27 4 4 | 62 192 | 78260 | 0.008905 |
| 4 1 1 1 | 16 27 4 4 | 64 192 | 78262 | -0.022507 |
| 4 1 1 1 | 6 27 5 4 | 70 192 | 78268 | 0.012405 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.032844 |
| 4 1 1 1 | 4 28 1 4 | 4 193 | 78344 | -0.027655 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | 78345 | -0.028315 |
| 4 1 1 1 | 7 28 1 4 | 7 193 | 78347 | 0.022033 |
| 4 1 1 1 | 9 28 1 4 | 9 193 | 78349 | -0.012662 |
| 4 1 1 1 | 12 28 1 4 | 12 193 | 78352 | 0.011080 |
| 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | -0.015385 |
| 4 1 1 1 | 10 30 2 4 | 26 195 | 78650 | -0.019985 |
| 4 1 1 1 | 11 30 2 4 | 27 195 | 78651 | -0.014079 |
| 4 1 1 1 | 13 30 2 4 | 29 195 | 78653 | 0.014323 |
| 4 1 1 1 | 8 30 4 4 | 56 195 | 78680 | -0.016642 |
| 4 1 1 1 | 9 30 4 4 | 57 195 | 78681 | -0.019985 |
| 4 1 1 1 | 10 30 4 4 | 58 195 | 78682 | -0.012677 |
| 4 1 1 1 | 12 30 4 4 | 60 195 | 78684 | 0.012636 |
| 4 1 1 1 | 2 45 3 5 | 34 265 | 88598 | 0.010557 |
| 4 1 1 1 | 9 45 3 5 | 41 265 | 88605 | 0.009118 |
| 4 1 1 1 | 1 46 1 5 | 1 266 | 88707 | 0.008905 |
| 4 1 1 1 | 3 46 1 5 | 3 266 | 88709 | 0.022505 |
| 4 1 1 1 | 9 46 1 5 | 9 266 | 88715 | -0.012404 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.032841 |
| 4 1 1 1 | 6 46 4 5 | 54 266 | 88760 | 0.027653 |
| 4 1 1 1 | 7 46 4 5 | 55 266 | 88761 | 0.028313 |
| 4 1 1 1 | 9 46 4 5 | 57 266 | 88763 | -0.022032 |
| 4 1 1 1 | 11 46 4 5 | 59 266 | 88765 | 0.012661 |
| 4 1 1 1 | 14 46 4 5 | 62 266 | 88768 | -0.011079 |
| 4 1 1 1 | 3 48 4 5 | 51 268 | 89041 | -0.013859 |
| 4 1 1 1 | 5 48 4 5 | 53 268 | 89043 | 0.010242 |
| 4 1 1 1 | 7 48 4 5 | 55 268 | 89045 | -0.010950 |
| 3 1 2 1 | 15 26 1 4 | 95 191 | 78151 | -0.010558 |
| 3 1 2 1 | 22 26 1 4 | 102 191 | 78158 | -0.009118 |
| 3 1 2 1 | 5 45 1 5 | 85 265 | 88649 | 0.015290 |
| 3 1 2 1 | 7 45 1 5 | 87 265 | 88651 | 0.014142 |
| 3 1 2 1 | 9 45 1 5 | 89 265 | 88653 | 0.014950 |
| 3 1 2 1 | 11 45 1 5 | 91 265 | 88655 | 0.008358 |
| 3 1 2 1 | 12 45 1 5 | 92 265 | 88656 | 0.017253 |
| 3 1 2 1 | 15 45 1 5 | 95 265 | 88659 | 0.011548 |
| 3 1 2 1 | 19 45 1 5 | 99 265 | 88663 | -0.013111 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.032841 |
| 3 1 2 1 | 5 46 1 5 | 85 266 | 88791 | 0.028910 |
| 3 1 2 1 | 6 46 1 5 | 86 266 | 88792 | 0.031226 |
| 3 1 2 1 | 8 46 1 5 | 88 266 | 88794 | -0.025278 |
| 3 1 2 1 | 10 46 1 5 | 90 266 | 88796 | 0.013288 |
| 3 1 2 1 | 13 46 1 5 | 93 266 | 88799 | -0.013141 |
| 3 1 2 1 | 26 48 1 5 | 106 268 | 89096 | 0.016641 |
| 3 1 2 1 | 27 48 1 5 | 107 268 | 89097 | 0.019983 |
| 3 1 2 1 | 28 48 1 5 | 108 268 | 89098 | 0.012676 |
| 3 1 2 1 | 30 48 1 5 | 110 268 | 89100 | -0.012635 |
| 2 1 3 1 | 7 44 1 3 | 118 154 | 72920 | -0.008905 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.032844 |
| 2 1 3 1 | 4 27 1 4 | 115 192 | 78313 | -0.028913 |
| 2 1 3 1 | 5 27 1 4 | 116 192 | 78314 | -0.031228 |
| 2 1 3 1 | 7 27 1 4 | 118 192 | 78316 | 0.025280 |
| 2 1 3 1 | 9 27 1 4 | 120 192 | 78318 | -0.013289 |
| 2 1 3 1 | 12 27 1 4 | 123 192 | 78321 | 0.013143 |
| 2 1 3 1 | 1 29 1 4 | 112 194 | 78594 | 0.013860 |
| 2 1 3 1 | 3 29 1 4 | 114 194 | 78596 | -0.010243 |
| 2 1 3 1 | 5 29 1 4 | 116 194 | 78598 | 0.010950 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | 88705 | -0.020272 |
| 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | 0.015383 |
| 2 1 3 1 | 27 48 1 5 | 138 268 | 89128 | 0.019983 |
| 2 1 3 1 | 28 48 1 5 | 139 268 | 89129 | 0.014077 |
| 2 1 3 1 | 30 48 1 5 | 141 268 | 89131 | -0.014322 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.195757
Printed all double excitations greater than 0.008196
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.8962 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1804 %
Double Excitation Contribution : 4.8196 %
||T1||/||T2|| : 4.4439
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 | 112 | | 0.581575 |
| 2 3 | 2 1 | 113 | | 0.340199 |
| 3 2 | 1 1 | 81 | | 0.581545 |
| 3 2 | 2 1 | 82 | | 0.340185 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.045609 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9539
Printed all single excitations greater than 0.195121
Printed all double excitations greater than 0.043907
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 198002
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 65
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 81
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4707070835 12.8085912984
2 0.6777526374 18.4425874166
3 0.6921960440 18.8356125007
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.801560260635142
@@ 4 2 -123.594514706658885
@@ 4 3 -123.580071300138883
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8086 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5199 %
Double Excitation Contribution (+/-): 0.0654 % / 0.4147 %
||T1||/||T2|| : 14.3976
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 65 | | 0.990156 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.026975 |
| 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | -0.022751 |
| 4 1 1 1 | 1 44 5 3 | 65 154 | (-) 72867 | -0.018354 |
| 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | 0.017839 |
| 4 1 1 1 | 6 44 5 3 | 70 154 | (-) 72872 | -0.015750 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.199519
Printed all double excitations greater than 0.013858
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.4426 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6718 %
Double Excitation Contribution (+/-): 0.3660 % / 0.9622 %
||T1||/||T2|| : 8.6192
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 | 112 | | 0.565402 |
| 2 3 | 2 1 | 113 | | 0.371222 |
| 3 2 | 1 1 | 81 | | 0.565375 |
| 3 2 | 2 1 | 82 | | 0.371205 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.007650 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.007668 |
| 4 2 2 1 | 4 1 1 5 | 159 125 | (-) 28183 | 0.005786 |
| 4 2 2 1 | 4 2 1 5 | 159 126 | (-) 28409 | 0.006482 |
| 1 2 3 1 | 40 1 1 5 | 211 125 | (-) 28235 | -0.008374 |
| 1 2 3 1 | 40 2 1 5 | 211 126 | (-) 28461 | -0.007999 |
| 3 1 1 2 | 1 1 5 1 | 125 156 | (-) 35155 | 0.008374 |
| 3 1 1 2 | 2 1 5 1 | 126 156 | (-) 35156 | 0.007998 |
| 3 1 1 2 | 1 20 5 1 | 125 175 | (-) 39449 | 0.005787 |
| 3 1 1 2 | 2 20 5 1 | 126 175 | (-) 39450 | 0.006483 |
| 4 1 1 1 | 4 27 1 4 | 4 192 | (+) 78202 | -0.006740 |
| 4 1 1 1 | 4 27 1 4 | 4 192 | (-) 78202 | 0.007292 |
| 4 1 1 1 | 6 27 1 4 | 6 192 | (+) 78204 | -0.005921 |
| 4 1 1 1 | 6 27 1 4 | 6 192 | (-) 78204 | 0.006758 |
| 4 1 1 1 | 8 27 1 4 | 8 192 | (+) 78206 | -0.006626 |
| 4 1 1 1 | 8 27 1 4 | 8 192 | (-) 78206 | 0.007144 |
| 4 1 1 1 | 11 27 1 4 | 11 192 | (+) 78209 | -0.007628 |
| 4 1 1 1 | 11 27 1 4 | 11 192 | (-) 78209 | 0.008286 |
| 4 1 1 1 | 14 27 1 4 | 14 192 | (+) 78212 | -0.005427 |
| 4 1 1 1 | 14 27 1 4 | 14 192 | (-) 78212 | 0.005549 |
| 4 1 1 1 | 2 27 2 4 | 18 192 | (+) 78216 | 0.005732 |
| 4 1 1 1 | 2 27 2 4 | 18 192 | (-) 78216 | -0.006312 |
| 4 1 1 1 | 12 27 4 4 | 60 192 | (+) 78258 | 0.008299 |
| 4 1 1 1 | 12 27 4 4 | 60 192 | (-) 78258 | -0.009342 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | -0.006938 |
| 4 1 1 1 | 16 27 4 4 | 64 192 | (+) 78262 | -0.009367 |
| 4 1 1 1 | 16 27 4 4 | 64 192 | (-) 78262 | 0.010565 |
| 4 1 1 1 | 2 27 5 4 | 66 192 | (+) 78264 | -0.004655 |
| 4 1 1 1 | 6 27 5 4 | 70 192 | (+) 78268 | 0.005018 |
| 4 1 1 1 | 6 27 5 4 | 70 192 | (-) 78268 | -0.005932 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.013358 |
| 4 1 1 1 | 4 28 1 4 | 4 193 | (-) 78344 | 0.012026 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | (+) 78345 | -0.011458 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | (-) 78345 | 0.013142 |
| 4 1 1 1 | 7 28 1 4 | 7 193 | (+) 78347 | 0.009708 |
| 4 1 1 1 | 7 28 1 4 | 7 193 | (-) 78347 | -0.010392 |
| 4 1 1 1 | 9 28 1 4 | 9 193 | (+) 78349 | -0.006839 |
| 4 1 1 1 | 9 28 1 4 | 9 193 | (-) 78349 | 0.006034 |
| 4 1 1 1 | 12 28 1 4 | 12 193 | (+) 78352 | 0.004988 |
| 4 1 1 1 | 12 28 1 4 | 12 193 | (-) 78352 | -0.005309 |
| 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | 0.007673 |
| 4 1 1 1 | 10 30 2 4 | 26 195 | (-) 78650 | 0.009358 |
| 4 1 1 1 | 11 30 2 4 | 27 195 | (-) 78651 | 0.007447 |
| 4 1 1 1 | 13 30 2 4 | 29 195 | (-) 78653 | -0.007386 |
| 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | 0.006640 |
| 4 1 1 1 | 9 30 4 4 | 57 195 | (-) 78681 | 0.009226 |
| 4 1 1 1 | 10 30 4 4 | 58 195 | (+) 78682 | -0.005275 |
| 4 1 1 1 | 10 30 4 4 | 58 195 | (-) 78682 | 0.006319 |
| 4 1 1 1 | 12 30 4 4 | 60 195 | (+) 78684 | 0.004614 |
| 4 1 1 1 | 12 30 4 4 | 60 195 | (-) 78684 | -0.006459 |
| 4 1 1 1 | 14 30 4 4 | 62 195 | (+) 78686 | -0.004772 |
| 4 1 1 1 | 2 45 3 5 | 34 265 | (-) 88598 | 0.005078 |
| 4 1 1 1 | 3 46 1 5 | 3 266 | (+) 88709 | -0.009369 |
| 4 1 1 1 | 3 46 1 5 | 3 266 | (-) 88709 | 0.010568 |
| 4 1 1 1 | 5 46 1 5 | 5 266 | (+) 88711 | -0.004655 |
| 4 1 1 1 | 9 46 1 5 | 9 266 | (+) 88715 | 0.005017 |
| 4 1 1 1 | 9 46 1 5 | 9 266 | (-) 88715 | -0.005932 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.013361 |
| 4 1 1 1 | 6 46 4 5 | 54 266 | (-) 88760 | 0.012028 |
| 4 1 1 1 | 7 46 4 5 | 55 266 | (-) 88761 | 0.013142 |
| 4 1 1 1 | 9 46 4 5 | 57 266 | (-) 88763 | -0.010391 |
| 4 1 1 1 | 11 46 4 5 | 59 266 | (-) 88765 | 0.006034 |
| 4 1 1 1 | 14 46 4 5 | 62 266 | (-) 88768 | -0.005310 |
| 4 1 1 1 | 3 48 4 5 | 51 268 | (+) 89041 | 0.006867 |
| 4 1 1 1 | 3 48 4 5 | 51 268 | (-) 89041 | -0.006957 |
| 4 1 1 1 | 5 48 4 5 | 53 268 | (+) 89043 | -0.007671 |
| 4 1 1 1 | 5 48 4 5 | 53 268 | (-) 89043 | 0.005177 |
| 4 1 1 1 | 7 48 4 5 | 55 268 | (+) 89045 | 0.004977 |
| 4 1 1 1 | 7 48 4 5 | 55 268 | (-) 89045 | -0.005611 |
| 4 1 1 1 | 10 48 4 5 | 58 268 | (+) 89048 | -0.005615 |
| 4 1 1 1 | 1 51 2 5 | 17 271 | (+) 89433 | 0.011458 |
| 4 1 1 1 | 2 51 2 5 | 18 271 | (+) 89434 | 0.005276 |
| 3 1 2 1 | 15 26 1 4 | 95 191 | (-) 78151 | 0.005078 |
| 3 1 2 1 | 5 45 1 5 | 85 265 | (+) 88649 | -0.006742 |
| 3 1 2 1 | 5 45 1 5 | 85 265 | (-) 88649 | 0.007293 |
| 3 1 2 1 | 7 45 1 5 | 87 265 | (+) 88651 | -0.005921 |
| 3 1 2 1 | 7 45 1 5 | 87 265 | (-) 88651 | 0.006759 |
| 3 1 2 1 | 9 45 1 5 | 89 265 | (+) 88653 | -0.006626 |
| 3 1 2 1 | 9 45 1 5 | 89 265 | (-) 88653 | 0.007144 |
| 3 1 2 1 | 12 45 1 5 | 92 265 | (+) 88656 | -0.007627 |
| 3 1 2 1 | 12 45 1 5 | 92 265 | (-) 88656 | 0.008285 |
| 3 1 2 1 | 15 45 1 5 | 95 265 | (+) 88659 | -0.005427 |
| 3 1 2 1 | 15 45 1 5 | 95 265 | (-) 88659 | 0.005548 |
| 3 1 2 1 | 19 45 1 5 | 99 265 | (+) 88663 | 0.005734 |
| 3 1 2 1 | 19 45 1 5 | 99 265 | (-) 88663 | -0.006313 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.015328 |
| 3 1 2 1 | 5 46 1 5 | 85 266 | (-) 88791 | 0.013560 |
| 3 1 2 1 | 6 46 1 5 | 86 266 | (-) 88792 | 0.014935 |
| 3 1 2 1 | 8 46 1 5 | 88 266 | (-) 88794 | -0.012379 |
| 3 1 2 1 | 10 46 1 5 | 90 266 | (-) 88796 | 0.006550 |
| 3 1 2 1 | 13 46 1 5 | 93 266 | (-) 88799 | -0.006394 |
| 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | 0.006641 |
| 3 1 2 1 | 27 48 1 5 | 107 268 | (-) 89097 | 0.009227 |
| 3 1 2 1 | 28 48 1 5 | 108 268 | (-) 89098 | 0.006319 |
| 3 1 2 1 | 30 48 1 5 | 110 268 | (-) 89100 | -0.006459 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.015324 |
| 2 1 3 1 | 4 27 1 4 | 115 192 | (-) 78313 | 0.013558 |
| 2 1 3 1 | 5 27 1 4 | 116 192 | (-) 78314 | 0.014934 |
| 2 1 3 1 | 7 27 1 4 | 118 192 | (-) 78316 | -0.012381 |
| 2 1 3 1 | 9 27 1 4 | 120 192 | (-) 78318 | 0.006550 |
| 2 1 3 1 | 12 27 1 4 | 123 192 | (-) 78321 | -0.006392 |
| 2 1 3 1 | 1 29 1 4 | 112 194 | (+) 78594 | 0.006868 |
| 2 1 3 1 | 1 29 1 4 | 112 194 | (-) 78594 | -0.006957 |
| 2 1 3 1 | 3 29 1 4 | 114 194 | (+) 78596 | -0.007670 |
| 2 1 3 1 | 3 29 1 4 | 114 194 | (-) 78596 | 0.005177 |
| 2 1 3 1 | 5 29 1 4 | 116 194 | (+) 78598 | 0.004977 |
| 2 1 3 1 | 5 29 1 4 | 116 194 | (-) 78598 | -0.005610 |
| 2 1 3 1 | 8 29 1 4 | 119 194 | (+) 78601 | -0.005615 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | (+) 88705 | 0.008294 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | (-) 88705 | -0.009336 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | -0.006938 |
| 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | 0.007674 |
| 2 1 3 1 | 27 48 1 5 | 138 268 | (-) 89128 | 0.009358 |
| 2 1 3 1 | 28 48 1 5 | 139 268 | (-) 89129 | 0.007448 |
| 2 1 3 1 | 30 48 1 5 | 141 268 | (-) 89131 | -0.007387 |
| 2 1 3 1 | 12 55 1 5 | 123 275 | (+) 90107 | -0.009707 |
| 2 1 3 1 | 13 55 1 5 | 124 275 | (+) 90108 | -0.004614 |
| 3 2 2 2 | 7 5 1 1 | 87 280 | (+) 90781 | 0.006839 |
| 3 2 2 2 | 8 5 1 1 | 88 280 | (+) 90782 | 0.004773 |
| 3 2 2 2 | 24 12 1 1 | 104 287 | (+) 91792 | -0.004989 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9607
Printed all single excitations greater than 0.198667
Printed all double excitations greater than 0.004610
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.8356 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4138 %
Double Excitation Contribution (+/-): 0.4059 % / 1.1803 %
||T1||/||T2|| : 7.8768
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 | 112 | | -0.585528 |
| 2 3 | 2 1 | 113 | | -0.351901 |
| 3 2 | 1 1 | 81 | | 0.585582 |
| 3 2 | 2 1 | 82 | | 0.351930 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.023178 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.015696 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.015712 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | (-) 28376 | -0.009873 |
| 4 2 2 1 | 4 1 1 5 | 159 125 | (-) 28183 | 0.006143 |
| 4 2 2 1 | 4 2 1 5 | 159 126 | (-) 28409 | 0.006686 |
| 1 2 3 1 | 40 1 1 5 | 211 125 | (-) 28235 | 0.006142 |
| 1 2 3 1 | 40 2 1 5 | 211 126 | (-) 28461 | 0.006687 |
| 3 1 1 2 | 1 1 5 1 | 125 156 | (-) 35155 | 0.006143 |
| 3 1 1 2 | 2 1 5 1 | 126 156 | (-) 35156 | 0.006686 |
| 3 1 1 2 | 1 20 5 1 | 125 175 | (-) 39449 | -0.006142 |
| 3 1 1 2 | 2 20 5 1 | 126 175 | (-) 39450 | -0.006686 |
| 4 1 1 1 | 4 27 1 4 | 4 192 | (+) 78202 | -0.007153 |
| 4 1 1 1 | 4 27 1 4 | 4 192 | (-) 78202 | 0.007744 |
| 4 1 1 1 | 6 27 1 4 | 6 192 | (+) 78204 | -0.006289 |
| 4 1 1 1 | 6 27 1 4 | 6 192 | (-) 78204 | 0.007163 |
| 4 1 1 1 | 8 27 1 4 | 8 192 | (+) 78206 | -0.007007 |
| 4 1 1 1 | 8 27 1 4 | 8 192 | (-) 78206 | 0.007573 |
| 4 1 1 1 | 11 27 1 4 | 11 192 | (+) 78209 | -0.008061 |
| 4 1 1 1 | 11 27 1 4 | 11 192 | (-) 78209 | 0.008741 |
| 4 1 1 1 | 14 27 1 4 | 14 192 | (+) 78212 | -0.005714 |
| 4 1 1 1 | 14 27 1 4 | 14 192 | (-) 78212 | 0.005851 |
| 4 1 1 1 | 2 27 2 4 | 18 192 | (+) 78216 | 0.006039 |
| 4 1 1 1 | 2 27 2 4 | 18 192 | (-) 78216 | -0.006643 |
| 4 1 1 1 | 12 27 4 4 | 60 192 | (+) 78258 | 0.008899 |
| 4 1 1 1 | 12 27 4 4 | 60 192 | (-) 78258 | -0.010259 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | -0.007264 |
| 4 1 1 1 | 16 27 4 4 | 64 192 | (+) 78262 | -0.010002 |
| 4 1 1 1 | 16 27 4 4 | 64 192 | (-) 78262 | 0.011397 |
| 4 1 1 1 | 6 27 5 4 | 70 192 | (+) 78268 | 0.005337 |
| 4 1 1 1 | 6 27 5 4 | 70 192 | (-) 78268 | -0.006284 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.014586 |
| 4 1 1 1 | 4 28 1 4 | 4 193 | (+) 78344 | -0.005584 |
| 4 1 1 1 | 4 28 1 4 | 4 193 | (-) 78344 | 0.013031 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | (+) 78345 | -0.012707 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | (-) 78345 | 0.013954 |
| 4 1 1 1 | 7 28 1 4 | 7 193 | (+) 78347 | 0.010523 |
| 4 1 1 1 | 7 28 1 4 | 7 193 | (-) 78347 | -0.010735 |
| 4 1 1 1 | 9 28 1 4 | 9 193 | (+) 78349 | -0.007494 |
| 4 1 1 1 | 9 28 1 4 | 9 193 | (-) 78349 | 0.006196 |
| 4 1 1 1 | 12 28 1 4 | 12 193 | (+) 78352 | 0.005250 |
| 4 1 1 1 | 12 28 1 4 | 12 193 | (-) 78352 | -0.005538 |
| 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | 0.009390 |
| 4 1 1 1 | 10 30 2 4 | 26 195 | (-) 78650 | 0.010199 |
| 4 1 1 1 | 11 30 2 4 | 27 195 | (-) 78651 | 0.007484 |
| 4 1 1 1 | 13 30 2 4 | 29 195 | (-) 78653 | -0.007271 |
| 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | 0.006808 |
| 4 1 1 1 | 9 30 4 4 | 57 195 | (-) 78681 | 0.010026 |
| 4 1 1 1 | 10 30 4 4 | 58 195 | (+) 78682 | -0.005358 |
| 4 1 1 1 | 10 30 4 4 | 58 195 | (-) 78682 | 0.006045 |
| 4 1 1 1 | 12 30 4 4 | 60 195 | (-) 78684 | -0.006366 |
| 4 1 1 1 | 2 45 3 5 | 34 265 | (-) 88598 | -0.005348 |
| 4 1 1 1 | 3 46 1 5 | 3 266 | (+) 88709 | 0.010003 |
| 4 1 1 1 | 3 46 1 5 | 3 266 | (-) 88709 | -0.011398 |
| 4 1 1 1 | 9 46 1 5 | 9 266 | (+) 88715 | -0.005335 |
| 4 1 1 1 | 9 46 1 5 | 9 266 | (-) 88715 | 0.006282 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | -0.014587 |
| 4 1 1 1 | 6 46 4 5 | 54 266 | (-) 88760 | -0.013032 |
| 4 1 1 1 | 7 46 4 5 | 55 266 | (-) 88761 | -0.013953 |
| 4 1 1 1 | 9 46 4 5 | 57 266 | (-) 88763 | 0.010733 |
| 4 1 1 1 | 11 46 4 5 | 59 266 | (-) 88765 | -0.006194 |
| 4 1 1 1 | 14 46 4 5 | 62 266 | (-) 88768 | 0.005538 |
| 4 1 1 1 | 3 48 4 5 | 51 268 | (+) 89041 | -0.007038 |
| 4 1 1 1 | 3 48 4 5 | 51 268 | (-) 89041 | 0.007015 |
| 4 1 1 1 | 5 48 4 5 | 53 268 | (+) 89043 | 0.007693 |
| 4 1 1 1 | 5 48 4 5 | 53 268 | (-) 89043 | -0.005183 |
| 4 1 1 1 | 7 48 4 5 | 55 268 | (-) 89045 | 0.005543 |
| 4 1 1 1 | 10 48 4 5 | 58 268 | (+) 89048 | 0.005472 |
| 4 1 1 1 | 1 51 2 5 | 17 271 | (+) 89433 | -0.012706 |
| 4 1 1 1 | 2 51 2 5 | 18 271 | (+) 89434 | -0.005358 |
| 3 1 2 1 | 15 26 1 4 | 95 191 | (-) 78151 | 0.005349 |
| 3 1 2 1 | 5 45 1 5 | 85 265 | (+) 88649 | 0.007154 |
| 3 1 2 1 | 5 45 1 5 | 85 265 | (-) 88649 | -0.007745 |
| 3 1 2 1 | 7 45 1 5 | 87 265 | (+) 88651 | 0.006289 |
| 3 1 2 1 | 7 45 1 5 | 87 265 | (-) 88651 | -0.007163 |
| 3 1 2 1 | 9 45 1 5 | 89 265 | (+) 88653 | 0.007006 |
| 3 1 2 1 | 9 45 1 5 | 89 265 | (-) 88653 | -0.007572 |
| 3 1 2 1 | 12 45 1 5 | 92 265 | (+) 88656 | 0.008059 |
| 3 1 2 1 | 12 45 1 5 | 92 265 | (-) 88656 | -0.008738 |
| 3 1 2 1 | 15 45 1 5 | 95 265 | (+) 88659 | 0.005713 |
| 3 1 2 1 | 15 45 1 5 | 95 265 | (-) 88659 | -0.005850 |
| 3 1 2 1 | 19 45 1 5 | 99 265 | (+) 88663 | -0.006039 |
| 3 1 2 1 | 19 45 1 5 | 99 265 | (-) 88663 | 0.006643 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.018681 |
| 3 1 2 1 | 5 46 1 5 | 85 266 | (-) 88791 | -0.015613 |
| 3 1 2 1 | 6 46 1 5 | 86 266 | (-) 88792 | -0.016201 |
| 3 1 2 1 | 8 46 1 5 | 88 266 | (-) 88794 | 0.013227 |
| 3 1 2 1 | 10 46 1 5 | 90 266 | (-) 88796 | -0.006950 |
| 3 1 2 1 | 13 46 1 5 | 93 266 | (-) 88799 | 0.006736 |
| 3 1 2 1 | 26 48 1 5 | 106 268 | (+) 89096 | -0.005585 |
| 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | -0.006808 |
| 3 1 2 1 | 27 48 1 5 | 107 268 | (-) 89097 | -0.010026 |
| 3 1 2 1 | 28 48 1 5 | 108 268 | (-) 89098 | -0.006045 |
| 3 1 2 1 | 30 48 1 5 | 110 268 | (-) 89100 | 0.006366 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.018679 |
| 2 1 3 1 | 4 27 1 4 | 115 192 | (-) 78313 | 0.015613 |
| 2 1 3 1 | 5 27 1 4 | 116 192 | (-) 78314 | 0.016203 |
| 2 1 3 1 | 7 27 1 4 | 118 192 | (-) 78316 | -0.013230 |
| 2 1 3 1 | 9 27 1 4 | 120 192 | (-) 78318 | 0.006951 |
| 2 1 3 1 | 12 27 1 4 | 123 192 | (-) 78321 | -0.006735 |
| 2 1 3 1 | 1 29 1 4 | 112 194 | (+) 78594 | 0.007040 |
| 2 1 3 1 | 1 29 1 4 | 112 194 | (-) 78594 | -0.007016 |
| 2 1 3 1 | 3 29 1 4 | 114 194 | (+) 78596 | -0.007693 |
| 2 1 3 1 | 3 29 1 4 | 114 194 | (-) 78596 | 0.005184 |
| 2 1 3 1 | 5 29 1 4 | 116 194 | (-) 78598 | -0.005544 |
| 2 1 3 1 | 8 29 1 4 | 119 194 | (+) 78601 | -0.005472 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | (+) 88705 | -0.008894 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | (-) 88705 | 0.010251 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | 0.007263 |
| 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | -0.009389 |
| 2 1 3 1 | 27 48 1 5 | 138 268 | (-) 89128 | -0.010199 |
| 2 1 3 1 | 28 48 1 5 | 139 268 | (-) 89129 | -0.007484 |
| 2 1 3 1 | 30 48 1 5 | 141 268 | (-) 89131 | 0.007270 |
| 2 1 3 1 | 12 55 1 5 | 123 275 | (+) 90107 | 0.010521 |
| 3 2 2 2 | 7 5 1 1 | 87 280 | (+) 90781 | -0.007493 |
| 3 2 2 2 | 24 12 1 1 | 104 287 | (+) 91792 | 0.005251 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.198407
Printed all double excitations greater than 0.005038
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 337
Number of t2 amplitudes : 118408
Total number of amplitudes in ccsd : 118745
Iter. 1: Coupled cluster RSTAR energy : -124.2722673440955106
Iter. 1: Coupled cluster CCSD energy : -124.2755643108459793
Iter. 2: Coupled cluster CCSD energy : -124.2820621682068634
Iter. 3: Coupled cluster CCSD energy : -124.2817983215280719
Iter. 4: Coupled cluster CCSD energy : -124.2815620725728678
Iter. 5: Coupled cluster CCSD energy : -124.2815862348591196
Iter. 6: Coupled cluster CCSD energy : -124.2815848322146906
Iter. 7: Coupled cluster CCSD energy : -124.2815845779762611
Iter. 8: Coupled cluster CCSD energy : -124.2815847282594746
Iter. 9: Coupled cluster CCSD energy : -124.2815848096664126
Iter. 10: Coupled cluster CCSD energy : -124.2815848079833927
CCSD energy converged to within 0.10D-07 is -124.281584807983
Final 2-norm of the CC vector function: 1.09727044D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -123.8575890490
Total RSTAR energy: -124.2722673441
Total CCSD energy: -124.2815848080
+--------------------------------------------+
! 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: 118745
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 0.2892787737 7.8716758546
2 0.3418329746 9.3017484073
3 0.4900215748 13.3341653441
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -123.992306034297357
@@ 1 2 -123.939751833388499
@@ 1 3 -123.791563233146462
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8717 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6911 %
Double Excitation Contribution : 4.3089 %
||T1||/||T2|| : 4.7125
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.957524 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.090569 |
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.060974 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | 0.070562 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | -0.067748 |
| 1 1 1 1 | 6 1 5 5 | 226 221 | 25646 | -0.042414 |
| 1 1 1 1 | 8 1 5 5 | 228 221 | 26099 | 0.049473 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.195644
Printed all double excitations greater than 0.041516
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3017 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5267 %
Double Excitation Contribution : 4.4733 %
||T1||/||T2|| : 4.6212
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 222 | | 0.957455 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.087325 |
| 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | 0.099068 |
| 1 1 1 1 | 5 2 5 5 | 225 222 | 25422 | -0.057468 |
| 1 1 1 1 | 6 2 5 5 | 226 222 | 25647 | -0.070407 |
| 1 1 1 1 | 8 2 5 5 | 228 222 | 26100 | 0.044545 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.195476
Printed all double excitations greater than 0.042300
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3342 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6849 %
Double Excitation Contribution : 5.3151 %
||T1||/||T2|| : 4.2207
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 5 | 223 | | 0.961608 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | -0.053587 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | 24975 | 0.091781 |
| 1 1 1 1 | 3 3 5 5 | 223 223 | 24976 | 0.046903 |
| 1 1 1 1 | 5 3 5 5 | 225 223 | 25423 | -0.050703 |
| 1 1 1 1 | 6 3 5 5 | 226 223 | 25648 | -0.060604 |
| 2 2 1 1 | 1 1 5 5 | 125 125 | 64828 | 0.047338 |
| 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | 0.063262 |
| 3 3 1 1 | 1 1 5 5 | 125 125 | 90479 | 0.047338 |
| 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | 0.063262 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.194612
Printed all double excitations greater than 0.046109
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 237153
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 0.2648598336 7.2072026932
2 0.3115651968 8.4781202761
3 0.4559485366 12.4069908098
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.016724974408262
@@ 1 2 -123.970019611200186
@@ 1 3 -123.825636271370058
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2072 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1752 %
Double Excitation Contribution (+/-): 0.1048 % / 0.7200 %
||T1||/||T2|| : 10.9655
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.952122 |
| 1 1 | 3 5 | 223 | | -0.200337 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.032083 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.027344 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | (-) 25421 | -0.023844 |
| 1 1 1 1 | 6 1 5 5 | 226 221 | (-) 25646 | -0.019451 |
| 1 1 1 1 | 8 1 5 5 | 228 221 | (-) 26099 | 0.026615 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.019156 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.019156 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.199173
Printed all double excitations greater than 0.018164
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4781 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2440 %
Double Excitation Contribution (+/-): 0.0528 % / 0.7032 %
||T1||/||T2|| : 11.4577
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 222 | | 0.966957 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.041181 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | 0.025985 |
| 1 1 1 1 | 5 2 5 5 | 225 222 | (-) 25422 | -0.022712 |
| 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | -0.028730 |
| 1 1 1 1 | 8 2 5 5 | 228 222 | (-) 26100 | 0.020560 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.199243
Printed all double excitations greater than 0.017389
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.4070 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0035 %
Double Excitation Contribution (+/-): 0.1029 % / 0.8936 %
||T1||/||T2|| : 9.9675
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.217939 |
| 1 1 | 3 5 | 223 | | 0.947130 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.049822 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | -0.028551 |
| 1 1 1 1 | 5 3 5 5 | 225 223 | (-) 25423 | -0.021449 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.199001
Printed all double excitations greater than 0.019965
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 108480
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 0.2682161568 7.2985328943
2 0.3943774309 10.7315557961
3 0.5479874855 14.9114980111
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.013368651172811
@@ 2 2 -123.887207377077715
@@ 2 3 -123.733597322450095
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2985 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6847 %
Double Excitation Contribution : 5.3153 %
||T1||/||T2|| : 4.2206
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.942072 |
| 2 1 | 2 5 | 126 | | 0.226337 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.096190 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.080402 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | 0.076773 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | -0.055962 |
| 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | -0.048527 |
| 1 1 2 1 | 51 21 1 4 | 206 186 | 42016 | 0.055394 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.194612
Printed all double excitations greater than 0.046110
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7316 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5000 %
Double Excitation Contribution : 4.5000 %
||T1||/||T2|| : 4.6068
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | -0.217280 |
| 2 1 | 2 5 | 126 | | 0.927375 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 24 23 3 4 | 86 188 | 42348 | 0.045789 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.072591 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.083283 |
| 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | 0.044109 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.195448
Printed all double excitations greater than 0.042426
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9115 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4497 %
Double Excitation Contribution : 10.5503 %
||T1||/||T2|| : 2.9118
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 5 | 127 | | 0.926651 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.154113 |
| 2 1 1 1 | 27 23 3 4 | 89 188 | 42351 | 0.073678 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.142299 |
| 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | 0.075655 |
| 1 1 2 1 | 40 24 1 4 | 195 189 | 42683 | -0.082221 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9595
Printed all single excitations greater than 0.189156
Printed all double excitations greater than 0.064962
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 216734
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 0.1898261397 5.1654320197
2 0.3514647152 9.5638414011
3 0.5495221433 14.9532581740
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.091758668312437
@@ 2 2 -123.930120092798489
@@ 2 3 -123.732062664653682
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1654 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4534 %
Double Excitation Contribution (+/-): 0.0596 % / 0.4870 %
||T1||/||T2|| : 13.4891
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.792307 |
| 2 1 | 2 5 | 126 | | 0.588142 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.024902 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.022075 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | -0.016657 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | 0.018481 |
| 1 1 2 1 | 51 21 1 4 | 206 186 | (-) 42016 | -0.015152 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.199453
Printed all double excitations greater than 0.014786
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5638 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9703 %
Double Excitation Contribution (+/-): 0.0846 % / 0.9451 %
||T1||/||T2|| : 9.8037
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | -0.589912 |
| 2 1 | 2 5 | 126 | | 0.771681 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.040295 |
| 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.028113 |
| 2 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.026658 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | -0.021513 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.025639 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | -0.021645 |
| 1 1 2 1 | 51 21 1 4 | 206 186 | (-) 42016 | 0.022113 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.198968
Printed all double excitations greater than 0.020295
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9533 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7425 %
Double Excitation Contribution (+/-): 0.0908 % / 1.1667 %
||T1||/||T2|| : 8.8613
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 5 | 127 | | 0.977588 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.027553 |
| 1 1 2 1 | 40 24 1 4 | 195 189 | (-) 42683 | 0.038007 |
| 1 1 2 1 | 41 24 1 4 | 196 189 | (-) 42684 | -0.038985 |
| 1 1 2 1 | 42 24 1 4 | 197 189 | (-) 42685 | -0.027721 |
| 1 1 2 1 | 44 24 1 4 | 199 189 | (-) 42687 | 0.026484 |
| 1 1 2 1 | 45 24 1 4 | 200 189 | (-) 42688 | 0.024350 |
| 1 1 2 1 | 47 24 1 4 | 202 189 | (-) 42690 | -0.025037 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.198739
Printed all double excitations greater than 0.022428
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 108480
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 0.2682161568 7.2985328943
2 0.3943774309 10.7315557961
3 0.5479874855 14.9114980111
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.013368651172826
@@ 3 2 -123.887207377077701
@@ 3 3 -123.733597322450109
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2985 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6847 %
Double Excitation Contribution : 5.3153 %
||T1||/||T2|| : 4.2206
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.942072 |
| 3 1 | 2 5 | 126 | | 0.226337 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.096190 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.080402 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | 0.076773 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | -0.055962 |
| 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | -0.048527 |
| 1 1 3 1 | 35 21 1 4 | 206 186 | 42016 | 0.055394 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.194612
Printed all double excitations greater than 0.046110
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7316 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5000 %
Double Excitation Contribution : 4.5000 %
||T1||/||T2|| : 4.6068
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | -0.217280 |
| 3 1 | 2 5 | 126 | | 0.927375 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 24 23 3 4 | 86 188 | 42348 | 0.045789 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.072591 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.083283 |
| 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | 0.044109 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.195448
Printed all double excitations greater than 0.042426
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9115 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4497 %
Double Excitation Contribution : 10.5503 %
||T1||/||T2|| : 2.9118
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 5 | 127 | | 0.926651 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.154113 |
| 3 1 1 1 | 27 23 3 4 | 89 188 | 42351 | 0.073678 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.142299 |
| 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | 0.075655 |
| 1 1 3 1 | 24 24 1 4 | 195 189 | 42683 | -0.082221 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9595
Printed all single excitations greater than 0.189156
Printed all double excitations greater than 0.064962
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 216734
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 0.1898261397 5.1654320197
2 0.3514647152 9.5638414011
3 0.5495221433 14.9532581740
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.091758668312423
@@ 3 2 -123.930120092798504
@@ 3 3 -123.732062664653725
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1654 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4534 %
Double Excitation Contribution (+/-): 0.0596 % / 0.4870 %
||T1||/||T2|| : 13.4891
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.792307 |
| 3 1 | 2 5 | 126 | | 0.588142 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.024902 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.022075 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | -0.016657 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | 0.018481 |
| 1 1 3 1 | 35 21 1 4 | 206 186 | (-) 42016 | -0.015152 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.199453
Printed all double excitations greater than 0.014786
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5638 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9703 %
Double Excitation Contribution (+/-): 0.0846 % / 0.9451 %
||T1||/||T2|| : 9.8037
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | -0.589912 |
| 3 1 | 2 5 | 126 | | 0.771681 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.040295 |
| 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.028113 |
| 3 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.026658 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | -0.021513 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.025639 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | -0.021645 |
| 1 1 3 1 | 35 21 1 4 | 206 186 | (-) 42016 | 0.022113 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.198968
Printed all double excitations greater than 0.020295
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9533 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7425 %
Double Excitation Contribution (+/-): 0.0908 % / 1.1667 %
||T1||/||T2|| : 8.8613
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 5 | 127 | | 0.977588 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.027553 |
| 1 1 3 1 | 24 24 1 4 | 195 189 | (-) 42683 | 0.038007 |
| 1 1 3 1 | 25 24 1 4 | 196 189 | (-) 42684 | -0.038985 |
| 1 1 3 1 | 26 24 1 4 | 197 189 | (-) 42685 | -0.027721 |
| 1 1 3 1 | 28 24 1 4 | 199 189 | (-) 42687 | 0.026484 |
| 1 1 3 1 | 29 24 1 4 | 200 189 | (-) 42688 | 0.024350 |
| 1 1 3 1 | 31 24 1 4 | 202 189 | (-) 42690 | -0.025037 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.198739
Printed all double excitations greater than 0.022428
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 99072
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 0.4654497823 12.6655328556
2 0.5943475280 16.1730189377
3 0.6812241990 18.5370534111
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.816135025719745
@@ 4 2 -123.687237280018834
@@ 4 3 -123.600360609021280
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.6655 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.1903 %
Double Excitation Contribution : 19.8097 %
||T1||/||T2|| : 2.0120
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 65 | | 0.889566 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.222231 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.205995 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.205995 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | -0.168177 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.179098
Printed all double excitations greater than 0.089016
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1730 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 22.3590 %
Double Excitation Contribution : 77.6410 %
||T1||/||T2|| : 0.5366
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 | 112 | | 0.150574 |
| 3 2 | 1 1 | 81 | | 0.150574 |
| 4 1 | 1 5 | 65 | | 0.393634 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.509573 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.439264 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.439264 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | 0.242039 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9510
Printed all single excitations greater than 0.094571
Printed all double excitations greater than 0.176228
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.5371 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 37.9019 %
Double Excitation Contribution : 62.0981 %
||T1||/||T2|| : 0.7813
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 | 112 | | -0.390301 |
| 2 3 | 2 1 | 113 | | -0.169139 |
| 3 2 | 1 1 | 81 | | 0.390301 |
| 3 2 | 2 1 | 82 | | 0.169139 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.511006 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.511006 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9403
Printed all single excitations greater than 0.123129
Printed all double excitations greater than 0.157605
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 198002
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 0.4691612374 12.7665266879
2 0.5541098511 15.0780960539
3 0.6725053235 18.2998007420
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.812423570560341
@@ 4 2 -123.727474956844475
@@ 4 3 -123.609079484446312
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.7665 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9656 %
Double Excitation Contribution (+/-): 0.0738 % / 0.9606 %
||T1||/||T2|| : 9.7815
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 65 | | 0.987781 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.040592 |
| 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | -0.035033 |
| 4 1 1 1 | 1 44 5 3 | 65 154 | (-) 72867 | -0.030693 |
| 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | 0.027518 |
| 4 1 1 1 | 6 44 5 3 | 70 154 | (-) 72872 | -0.026371 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.198963
Printed all double excitations greater than 0.020341
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0781 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.4438 %
Double Excitation Contribution (+/-): 0.3732 % / 85.1830 %
||T1||/||T2|| : 0.4109
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 | 112 | | 0.218812 |
| 2 3 | 2 1 | 113 | | 0.147469 |
| 3 2 | 1 1 | 81 | | -0.218812 |
| 3 2 | 2 1 | 82 | | -0.147469 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.519678 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.465606 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.465606 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | (-) 28376 | 0.318211 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.076010
Printed all double excitations greater than 0.184993
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.2998 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8679 %
Double Excitation Contribution (+/-): 0.3560 % / 6.7761 %
||T1||/||T2|| : 3.6085
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 | 112 | | 0.559236 |
| 2 3 | 2 1 | 113 | | 0.342079 |
| 3 2 | 1 1 | 81 | | 0.559236 |
| 3 2 | 2 1 | 82 | | 0.342079 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.156584 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.156584 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9532
Printed all single excitations greater than 0.192736
Printed all double excitations greater than 0.053412
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 337
Number of t2 amplitudes : 118408
Total number of amplitudes in ccsd : 118745
Iter. 1: Coupled cluster RSTAR energy : -124.2815848079833927
Iter. 1: Coupled cluster CC3 energy : -124.2921807884678458
Iter. 2: Coupled cluster CC3 energy : -124.2921481735333913
Iter. 3: Coupled cluster CC3 energy : -124.2924881729568511
Iter. 4: Coupled cluster CC3 energy : -124.2925498398017083
Iter. 5: Coupled cluster CC3 energy : -124.2925361629644669
Iter. 6: Coupled cluster CC3 energy : -124.2925372702318185
Iter. 7: Coupled cluster CC3 energy : -124.2925374789553956
Iter. 8: Coupled cluster CC3 energy : -124.2925373671611879
Iter. 9: Coupled cluster CC3 energy : -124.2925373711708943
CC3 energy converged to within 0.10D-07 is -124.292537371171
Final 2-norm of the CC vector function: 5.04619370D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -123.8575890490
Total RSTAR energy: -124.2815848080
Total CC3 energy: -124.2925373712
+--------------------------------------------+
! 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: 118745
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= 0.490022
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2860180864 7.7829480405
2 0.3399194573 9.2496789535
3 0.4864140245 13.2359989044
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.006519284754432
@@ 1 2 -123.952617913853373
@@ 1 3 -123.806123346720497
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7829 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9056 %
Double Excitation Contribution : 5.0944 %
||T1||/||T2|| : 4.3162
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.952855 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.101276 |
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.062683 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | 0.073585 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | -0.075367 |
| 1 1 1 1 | 8 1 5 5 | 228 221 | 26099 | 0.049776 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | 0.048211 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | 0.048211 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.194839
Printed all double excitations greater than 0.045141
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2497 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9989 %
Double Excitation Contribution : 5.0011 %
||T1||/||T2|| : 4.3584
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 222 | | 0.955364 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.092905 |
| 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | 0.102798 |
| 1 1 1 1 | 5 2 5 5 | 225 222 | 25422 | -0.059612 |
| 1 1 1 1 | 6 2 5 5 | 226 222 | 25647 | -0.072298 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.194935
Printed all double excitations greater than 0.044726
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.2360 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4930 %
Double Excitation Contribution : 7.5070 %
||T1||/||T2|| : 3.5101
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 5 | 223 | | 0.950584 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | -0.054913 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | 24975 | 0.095336 |
| 1 1 1 1 | 6 3 5 5 | 226 223 | 25648 | -0.061316 |
| 2 2 1 1 | 1 1 5 5 | 125 125 | 64828 | 0.070672 |
| 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | 0.096954 |
| 3 3 1 1 | 1 1 5 5 | 125 125 | 90479 | 0.070672 |
| 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | 0.096954 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.192347
Printed all double excitations greater than 0.054798
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= 0.486414
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.286023 7.783072
2 0.339922 9.249749
3 0.486419 13.236142
Converged root to diff. -0.000005 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -123.806118092575957
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7831 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9056 %
Double Excitation Contribution : 5.0944 %
||T1||/||T2|| : 4.3162
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.952856 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.101276 |
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.062684 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | 0.073585 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | -0.075367 |
| 1 1 1 1 | 8 1 5 5 | 228 221 | 26099 | 0.049776 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | 0.048211 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | 0.048211 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.194839
Printed all double excitations greater than 0.045141
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2497 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9989 %
Double Excitation Contribution : 5.0011 %
||T1||/||T2|| : 4.3584
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 222 | | 0.955364 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.092905 |
| 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | 0.102798 |
| 1 1 1 1 | 5 2 5 5 | 225 222 | 25422 | -0.059612 |
| 1 1 1 1 | 6 2 5 5 | 226 222 | 25647 | -0.072298 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.194935
Printed all double excitations greater than 0.044726
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.2361 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4930 %
Double Excitation Contribution : 7.5070 %
||T1||/||T2|| : 3.5101
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 5 | 223 | | 0.950584 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | -0.054913 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | 24975 | 0.095336 |
| 1 1 1 1 | 6 3 5 5 | 226 223 | 25648 | -0.061316 |
| 2 2 1 1 | 1 1 5 5 | 125 125 | 64828 | 0.070672 |
| 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | 0.096954 |
| 3 3 1 1 | 1 1 5 5 | 125 125 | 90479 | 0.070672 |
| 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | 0.096954 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.192347
Printed all double excitations greater than 0.054798
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= 0.339922
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.286281 7.790108
2 0.340062 9.253559
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= 0.340062
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.286281 7.790103
2 0.340062 9.253557
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -123.952475401447785
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7901 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9496 %
Double Excitation Contribution : 5.0504 %
||T1||/||T2|| : 4.3360
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.953141 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.100589 |
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.062569 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | 0.073422 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | -0.074944 |
| 1 1 1 1 | 8 1 5 5 | 228 221 | 26099 | 0.049782 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | 0.047838 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | 0.047838 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.194884
Printed all double excitations greater than 0.044946
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2536 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0232 %
Double Excitation Contribution : 4.9768 %
||T1||/||T2|| : 4.3696
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 222 | | 0.955467 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.092568 |
| 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | 0.102579 |
| 1 1 1 1 | 5 2 5 5 | 225 222 | 25422 | -0.059513 |
| 1 1 1 1 | 6 2 5 5 | 226 222 | 25647 | -0.072236 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.194960
Printed all double excitations greater than 0.044617
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.286281
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.286370 7.792527
Converged root to diff. -0.000089 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -124.006167258183609
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7925 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9638 %
Double Excitation Contribution : 5.0362 %
||T1||/||T2|| : 4.3424
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.953219 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.100362 |
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.062523 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | 0.073380 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | -0.074809 |
| 1 1 1 1 | 8 1 5 5 | 228 221 | 26099 | 0.049788 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | 0.047717 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | 0.047717 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.194899
Printed all double excitations greater than 0.044883
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 237153
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= 0.455949
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2624306748 7.1411019205
2 0.3108261474 8.4580097198
3 0.4538470247 12.3498057628
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.030106696371007
@@ 1 2 -123.981711223756392
@@ 1 3 -123.838690346430269
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1411 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0201 %
Double Excitation Contribution (+/-): 0.1313 % / 0.8486 %
||T1||/||T2|| : 10.0527
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.953381 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.034793 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.029390 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | (-) 25421 | -0.024991 |
| 1 1 1 1 | 6 1 5 5 | 226 221 | (-) 25646 | -0.019991 |
| 1 1 1 1 | 8 1 5 5 | 228 221 | (-) 26099 | 0.027327 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.022565 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.022565 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9559
Printed all single excitations greater than 0.199018
Printed all double excitations greater than 0.019797
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4580 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1365 %
Double Excitation Contribution (+/-): 0.0648 % / 0.7987 %
||T1||/||T2|| : 10.7146
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 222 | | 0.969136 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.044162 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | 0.026716 |
| 1 1 1 1 | 5 2 5 5 | 225 222 | (-) 25422 | -0.024517 |
| 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | -0.029337 |
| 1 1 1 1 | 8 2 5 5 | 228 222 | (-) 26100 | 0.020768 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.199135
Printed all double excitations greater than 0.018585
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.3498 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8124 %
Double Excitation Contribution (+/-): 0.1262 % / 1.0614 %
||T1||/||T2|| : 9.1217
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.209870 |
| 1 1 | 3 5 | 223 | | 0.948619 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.054823 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | -0.029911 |
| 1 1 1 1 | 5 3 5 5 | 225 223 | (-) 25423 | -0.023519 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.198809
Printed all double excitations greater than 0.021795
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= 0.453847
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.262432 7.141149
2 0.310827 8.458024
3 0.453848 12.349838
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -123.838689178821127
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1411 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0202 %
Double Excitation Contribution (+/-): 0.1313 % / 0.8486 %
||T1||/||T2|| : 10.0527
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.953380 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.034792 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.029390 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | (-) 25421 | -0.024991 |
| 1 1 1 1 | 6 1 5 5 | 226 221 | (-) 25646 | -0.019991 |
| 1 1 1 1 | 8 1 5 5 | 228 221 | (-) 26099 | 0.027327 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.022565 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.022565 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9559
Printed all single excitations greater than 0.199018
Printed all double excitations greater than 0.019797
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4580 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1365 %
Double Excitation Contribution (+/-): 0.0648 % / 0.7988 %
||T1||/||T2|| : 10.7146
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 222 | | 0.969136 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.044162 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | 0.026716 |
| 1 1 1 1 | 5 2 5 5 | 225 222 | (-) 25422 | -0.024517 |
| 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | -0.029337 |
| 1 1 1 1 | 8 2 5 5 | 228 222 | (-) 26100 | 0.020768 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.199135
Printed all double excitations greater than 0.018585
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.3498 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8124 %
Double Excitation Contribution (+/-): 0.1262 % / 1.0614 %
||T1||/||T2|| : 9.1217
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.209872 |
| 1 1 | 3 5 | 223 | | 0.948619 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.054823 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | -0.029911 |
| 1 1 1 1 | 5 3 5 5 | 225 223 | (-) 25423 | -0.023519 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.198809
Printed all double excitations greater than 0.021795
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= 0.310827
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.262644 7.146910
2 0.310926 8.460720
Converged root to diff. -0.000099 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -123.981611637284047
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1469 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0275 %
Double Excitation Contribution (+/-): 0.1301 % / 0.8424 %
||T1||/||T2|| : 10.0907
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.953341 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.034620 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.029281 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | (-) 25421 | -0.024936 |
| 1 1 1 1 | 6 1 5 5 | 226 221 | (-) 25646 | -0.019960 |
| 1 1 1 1 | 8 1 5 5 | 228 221 | (-) 26099 | 0.027301 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.022406 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.022406 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9559
Printed all single excitations greater than 0.199025
Printed all double excitations greater than 0.019724
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4607 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1414 %
Double Excitation Contribution (+/-): 0.0643 % / 0.7944 %
||T1||/||T2|| : 10.7453
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 222 | | 0.969034 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.043994 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | 0.026684 |
| 1 1 1 1 | 5 2 5 5 | 225 222 | (-) 25422 | -0.024433 |
| 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | -0.029305 |
| 1 1 1 1 | 8 2 5 5 | 228 222 | (-) 26100 | 0.020765 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.199139
Printed all double excitations greater than 0.018533
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.262644
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.262709 7.148665
Converged root to diff. -0.000065 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -124.029828746279904
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1487 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0292 %
Double Excitation Contribution (+/-): 0.1298 % / 0.8410 %
||T1||/||T2|| : 10.0999
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.953343 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.034586 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.029252 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | (-) 25421 | -0.024922 |
| 1 1 1 1 | 6 1 5 5 | 226 221 | (-) 25646 | -0.019952 |
| 1 1 1 1 | 8 1 5 5 | 228 221 | (-) 26099 | 0.027299 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.022372 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.022372 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9559
Printed all single excitations greater than 0.199027
Printed all double excitations greater than 0.019706
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 108480
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= 0.547987
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2659414084 7.2366338406
2 0.3925249543 10.6811473446
3 0.5426233862 14.7655334420
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.026595962796719
@@ 2 2 -123.900012416828034
@@ 2 3 -123.749913985016676
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2366 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9239 %
Double Excitation Contribution : 6.0761 %
||T1||/||T2|| : 3.9317
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.939038 |
| 2 1 | 2 5 | 126 | | 0.221859 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.107120 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.084075 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | 0.081008 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | -0.060266 |
| 1 1 2 1 | 51 21 1 4 | 206 186 | 42016 | 0.056299 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.193829
Printed all double excitations greater than 0.049299
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.6811 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7246 %
Double Excitation Contribution : 5.2754 %
||T1||/||T2|| : 4.2374
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | -0.211500 |
| 2 1 | 2 5 | 126 | | 0.924820 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 24 23 3 4 | 86 188 | 42348 | 0.048910 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.083295 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.091652 |
| 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | 0.046426 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9591
Printed all single excitations greater than 0.194653
Printed all double excitations greater than 0.045937
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7655 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.0311 %
Double Excitation Contribution : 15.9689 %
||T1||/||T2|| : 2.2939
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 5 | 127 | | 0.897209 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 22 23 3 4 | 84 188 | 42346 | -0.102591 |
| 2 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.191559 |
| 2 1 1 1 | 27 23 3 4 | 89 188 | 42351 | 0.081091 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.106886 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.178857 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | 0.082132 |
| 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | 0.085729 |
| 1 1 2 1 | 40 24 1 4 | 195 189 | 42683 | -0.092803 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.183337
Printed all double excitations greater than 0.079922
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= 0.542623
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.265949 7.236828
2 0.392532 10.681341
3 0.542636 14.765887
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 -123.749900984324171
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2368 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9240 %
Double Excitation Contribution : 6.0760 %
||T1||/||T2|| : 3.9317
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.939038 |
| 2 1 | 2 5 | 126 | | 0.221862 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.107118 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.084077 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | 0.081007 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | -0.060266 |
| 1 1 2 1 | 51 21 1 4 | 206 186 | 42016 | 0.056299 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.193829
Printed all double excitations greater than 0.049299
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.6813 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7246 %
Double Excitation Contribution : 5.2754 %
||T1||/||T2|| : 4.2374
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | -0.211491 |
| 2 1 | 2 5 | 126 | | 0.924822 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 24 23 3 4 | 86 188 | 42348 | 0.048910 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.083294 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.091651 |
| 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | 0.046425 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9591
Printed all single excitations greater than 0.194653
Printed all double excitations greater than 0.045937
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7659 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.0311 %
Double Excitation Contribution : 15.9689 %
||T1||/||T2|| : 2.2939
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 5 | 127 | | 0.897209 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 22 23 3 4 | 84 188 | 42346 | -0.102591 |
| 2 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.191559 |
| 2 1 1 1 | 27 23 3 4 | 89 188 | 42351 | 0.081091 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.106887 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.178856 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | 0.082132 |
| 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | 0.085728 |
| 1 1 2 1 | 40 24 1 4 | 195 189 | 42683 | -0.092803 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.183337
Printed all double excitations greater than 0.079922
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= 0.392532
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.266164 7.242678
2 0.392744 10.687098
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= 0.392744
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.266163 7.242671
2 0.392743 10.687091
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -123.899794001818506
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2427 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9635 %
Double Excitation Contribution : 6.0365 %
||T1||/||T2|| : 3.9454
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.939240 |
| 2 1 | 2 5 | 126 | | 0.221945 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.106476 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.083887 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | 0.080816 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | -0.060050 |
| 1 1 2 1 | 51 21 1 4 | 206 186 | 42016 | 0.056286 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.193870
Printed all double excitations greater than 0.049138
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.6871 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7649 %
Double Excitation Contribution : 5.2351 %
||T1||/||T2|| : 4.2546
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | -0.211517 |
| 2 1 | 2 5 | 126 | | 0.925024 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 24 23 3 4 | 86 188 | 42348 | 0.048767 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.082537 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.091210 |
| 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | 0.046325 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9592
Printed all single excitations greater than 0.194695
Printed all double excitations greater than 0.045761
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.266163
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.266329 7.247185
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.266329
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.266329 7.247180
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 -124.026208416822413
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2472 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9925 %
Double Excitation Contribution : 6.0075 %
||T1||/||T2|| : 3.9555
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.939399 |
| 2 1 | 2 5 | 126 | | 0.221970 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.106011 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.083762 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | 0.080669 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | -0.059894 |
| 1 1 2 1 | 51 21 1 4 | 206 186 | 42016 | 0.056276 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.193899
Printed all double excitations greater than 0.049021
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 216734
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= 0.549522
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1896059082 5.1594392166
2 0.3498740190 9.5205563557
3 0.5473276677 14.8935434546
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.102931462969309
@@ 2 2 -123.942663352183885
@@ 2 3 -123.745209703466472
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1594 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3658 %
Double Excitation Contribution (+/-): 0.0696 % / 0.5646 %
||T1||/||T2|| : 12.5175
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.795340 |
| 2 1 | 2 5 | 126 | | 0.583483 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.027905 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.023093 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | -0.017766 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | 0.020069 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.199365
Printed all double excitations greater than 0.015927
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5206 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7987 %
Double Excitation Contribution (+/-): 0.1053 % / 1.0960 %
||T1||/||T2|| : 9.0688
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | -0.585274 |
| 2 1 | 2 5 | 126 | | 0.774159 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.044983 |
| 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.029338 |
| 2 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.028356 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | -0.022964 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.026871 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | -0.022775 |
| 1 1 2 1 | 51 21 1 4 | 206 186 | (-) 42016 | 0.022292 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.198795
Printed all double excitations greater than 0.021921
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8935 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2991 %
Double Excitation Contribution (+/-): 0.1135 % / 1.5874 %
||T1||/||T2|| : 7.6021
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 5 | 127 | | 0.975997 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.040113 |
| 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.031440 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | -0.031206 |
| 1 1 2 1 | 40 24 1 4 | 195 189 | (-) 42683 | 0.040471 |
| 1 1 2 1 | 41 24 1 4 | 196 189 | (-) 42684 | -0.042834 |
| 1 1 2 1 | 42 24 1 4 | 197 189 | (-) 42685 | -0.028328 |
| 1 1 2 1 | 44 24 1 4 | 199 189 | (-) 42687 | 0.028405 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.198292
Printed all double excitations greater than 0.026084
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= 0.547328
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.189607 5.159478
2 0.349875 9.520586
3 0.547329 14.893578
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -123.745208435802965
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1595 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3658 %
Double Excitation Contribution (+/-): 0.0696 % / 0.5646 %
||T1||/||T2|| : 12.5175
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.795339 |
| 2 1 | 2 5 | 126 | | 0.583484 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.027905 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.023093 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | -0.017766 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | 0.020069 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.199365
Printed all double excitations greater than 0.015927
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5206 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7987 %
Double Excitation Contribution (+/-): 0.1053 % / 1.0960 %
||T1||/||T2|| : 9.0688
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | -0.585273 |
| 2 1 | 2 5 | 126 | | 0.774160 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.044983 |
| 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.029338 |
| 2 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.028356 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | -0.022963 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.026871 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | -0.022775 |
| 1 1 2 1 | 51 21 1 4 | 206 186 | (-) 42016 | 0.022292 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.198795
Printed all double excitations greater than 0.021921
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8936 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2991 %
Double Excitation Contribution (+/-): 0.1135 % / 1.5874 %
||T1||/||T2|| : 7.6021
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 5 | 127 | | 0.975997 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.040113 |
| 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.031440 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | -0.031206 |
| 1 1 2 1 | 40 24 1 4 | 195 189 | (-) 42683 | 0.040471 |
| 1 1 2 1 | 41 24 1 4 | 196 189 | (-) 42684 | -0.042834 |
| 1 1 2 1 | 42 24 1 4 | 197 189 | (-) 42685 | -0.028328 |
| 1 1 2 1 | 44 24 1 4 | 199 189 | (-) 42687 | 0.028405 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.198292
Printed all double excitations greater than 0.026084
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= 0.349875
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.189791 5.164486
2 0.350098 9.526658
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= 0.350098
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.189791 5.164482
2 0.350098 9.526655
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -123.942439222973633
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1645 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3706 %
Double Excitation Contribution (+/-): 0.0691 % / 0.5603 %
||T1||/||T2|| : 12.5653
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.795239 |
| 2 1 | 2 5 | 126 | | 0.583678 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.027706 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.023019 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | -0.017717 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | 0.019980 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.199370
Printed all double excitations greater than 0.015867
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5267 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8099 %
Double Excitation Contribution (+/-): 0.1040 % / 1.0861 %
||T1||/||T2|| : 9.1117
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | -0.585407 |
| 2 1 | 2 5 | 126 | | 0.774140 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.044742 |
| 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.029281 |
| 2 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.028280 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | -0.022745 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.026730 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | -0.022672 |
| 1 1 2 1 | 51 21 1 4 | 206 186 | (-) 42016 | 0.022278 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.198806
Printed all double excitations greater than 0.021819
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.189791
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.189926 5.168152
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.189926
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.189926 5.168150
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -124.102611349967603
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1681 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3741 %
Double Excitation Contribution (+/-): 0.0688 % / 0.5572 %
||T1||/||T2|| : 12.6002
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.795220 |
| 2 1 | 2 5 | 126 | | 0.583756 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.027566 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.022968 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | -0.017679 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | 0.019920 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.199373
Printed all double excitations greater than 0.015823
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 108480
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= 0.547987
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2659414084 7.2366338406
2 0.3925249543 10.6811473446
3 0.5426233862 14.7655334419
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.026595962796719
@@ 3 2 -123.900012416827977
@@ 3 3 -123.749913985016818
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2366 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9239 %
Double Excitation Contribution : 6.0761 %
||T1||/||T2|| : 3.9317
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.939038 |
| 3 1 | 2 5 | 126 | | 0.221859 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.107120 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.084075 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | 0.081008 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | -0.060266 |
| 1 1 3 1 | 35 21 1 4 | 206 186 | 42016 | 0.056299 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.193829
Printed all double excitations greater than 0.049299
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.6811 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7246 %
Double Excitation Contribution : 5.2754 %
||T1||/||T2|| : 4.2374
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | -0.211500 |
| 3 1 | 2 5 | 126 | | 0.924820 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 24 23 3 4 | 86 188 | 42348 | 0.048910 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.083295 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.091652 |
| 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | 0.046426 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9591
Printed all single excitations greater than 0.194653
Printed all double excitations greater than 0.045937
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7655 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.0311 %
Double Excitation Contribution : 15.9689 %
||T1||/||T2|| : 2.2939
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 5 | 127 | | 0.897209 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 22 23 3 4 | 84 188 | 42346 | -0.102591 |
| 3 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.191559 |
| 3 1 1 1 | 27 23 3 4 | 89 188 | 42351 | 0.081091 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.106886 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.178857 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | 0.082132 |
| 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | 0.085729 |
| 1 1 3 1 | 24 24 1 4 | 195 189 | 42683 | -0.092803 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.183337
Printed all double excitations greater than 0.079922
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= 0.542623
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.265949 7.236828
2 0.392532 10.681341
3 0.542636 14.765887
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 -123.749900984324313
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2368 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9240 %
Double Excitation Contribution : 6.0760 %
||T1||/||T2|| : 3.9317
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.939038 |
| 3 1 | 2 5 | 126 | | 0.221862 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.107118 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.084077 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | 0.081007 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | -0.060266 |
| 1 1 3 1 | 35 21 1 4 | 206 186 | 42016 | 0.056299 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.193829
Printed all double excitations greater than 0.049299
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.6813 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7246 %
Double Excitation Contribution : 5.2754 %
||T1||/||T2|| : 4.2374
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | -0.211491 |
| 3 1 | 2 5 | 126 | | 0.924822 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 24 23 3 4 | 86 188 | 42348 | 0.048910 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.083294 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.091651 |
| 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | 0.046425 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9591
Printed all single excitations greater than 0.194653
Printed all double excitations greater than 0.045937
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7659 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.0311 %
Double Excitation Contribution : 15.9689 %
||T1||/||T2|| : 2.2939
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 5 | 127 | | 0.897209 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 22 23 3 4 | 84 188 | 42346 | -0.102591 |
| 3 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.191559 |
| 3 1 1 1 | 27 23 3 4 | 89 188 | 42351 | 0.081091 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.106887 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.178856 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | 0.082132 |
| 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | 0.085728 |
| 1 1 3 1 | 24 24 1 4 | 195 189 | 42683 | -0.092803 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.183337
Printed all double excitations greater than 0.079922
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= 0.392532
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.266164 7.242678
2 0.392744 10.687098
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= 0.392744
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.266163 7.242671
2 0.392743 10.687091
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -123.899794001818464
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2427 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9635 %
Double Excitation Contribution : 6.0365 %
||T1||/||T2|| : 3.9454
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.939240 |
| 3 1 | 2 5 | 126 | | 0.221945 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.106476 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.083887 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | 0.080816 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | -0.060050 |
| 1 1 3 1 | 35 21 1 4 | 206 186 | 42016 | 0.056286 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.193870
Printed all double excitations greater than 0.049138
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.6871 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7649 %
Double Excitation Contribution : 5.2351 %
||T1||/||T2|| : 4.2546
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | -0.211517 |
| 3 1 | 2 5 | 126 | | 0.925024 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 24 23 3 4 | 86 188 | 42348 | 0.048767 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.082537 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.091210 |
| 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | 0.046325 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9592
Printed all single excitations greater than 0.194695
Printed all double excitations greater than 0.045761
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.266163
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.266329 7.247185
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.266329
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.266329 7.247180
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 -124.026208416822413
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2472 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9925 %
Double Excitation Contribution : 6.0075 %
||T1||/||T2|| : 3.9555
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.939399 |
| 3 1 | 2 5 | 126 | | 0.221970 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.106011 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.083762 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | 0.080669 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | -0.059894 |
| 1 1 3 1 | 35 21 1 4 | 206 186 | 42016 | 0.056276 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.193899
Printed all double excitations greater than 0.049021
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 216734
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= 0.549522
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1896059082 5.1594392166
2 0.3498740190 9.5205563557
3 0.5473276677 14.8935434546
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.102931462969309
@@ 3 2 -123.942663352183843
@@ 3 3 -123.745209703466642
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1594 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3658 %
Double Excitation Contribution (+/-): 0.0696 % / 0.5646 %
||T1||/||T2|| : 12.5175
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.795340 |
| 3 1 | 2 5 | 126 | | 0.583483 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.027905 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.023093 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | -0.017766 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | 0.020069 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.199365
Printed all double excitations greater than 0.015927
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5206 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7987 %
Double Excitation Contribution (+/-): 0.1053 % / 1.0960 %
||T1||/||T2|| : 9.0688
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | -0.585274 |
| 3 1 | 2 5 | 126 | | 0.774159 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.044983 |
| 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.029338 |
| 3 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.028356 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | -0.022964 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.026871 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | -0.022775 |
| 1 1 3 1 | 35 21 1 4 | 206 186 | (-) 42016 | 0.022292 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.198795
Printed all double excitations greater than 0.021921
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8935 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2991 %
Double Excitation Contribution (+/-): 0.1135 % / 1.5874 %
||T1||/||T2|| : 7.6021
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 5 | 127 | | 0.975997 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.040113 |
| 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.031440 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | -0.031206 |
| 1 1 3 1 | 24 24 1 4 | 195 189 | (-) 42683 | 0.040471 |
| 1 1 3 1 | 25 24 1 4 | 196 189 | (-) 42684 | -0.042834 |
| 1 1 3 1 | 26 24 1 4 | 197 189 | (-) 42685 | -0.028328 |
| 1 1 3 1 | 28 24 1 4 | 199 189 | (-) 42687 | 0.028405 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.198292
Printed all double excitations greater than 0.026084
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= 0.547328
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.189607 5.159478
2 0.349875 9.520586
3 0.547329 14.893578
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -123.745208435803136
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1595 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3658 %
Double Excitation Contribution (+/-): 0.0696 % / 0.5646 %
||T1||/||T2|| : 12.5175
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.795339 |
| 3 1 | 2 5 | 126 | | 0.583484 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.027905 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.023093 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | -0.017766 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | 0.020069 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.199365
Printed all double excitations greater than 0.015927
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5206 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7987 %
Double Excitation Contribution (+/-): 0.1053 % / 1.0960 %
||T1||/||T2|| : 9.0688
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | -0.585273 |
| 3 1 | 2 5 | 126 | | 0.774160 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.044983 |
| 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.029338 |
| 3 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.028356 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | -0.022963 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.026871 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | -0.022775 |
| 1 1 3 1 | 35 21 1 4 | 206 186 | (-) 42016 | 0.022292 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.198795
Printed all double excitations greater than 0.021921
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8936 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2991 %
Double Excitation Contribution (+/-): 0.1135 % / 1.5874 %
||T1||/||T2|| : 7.6021
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 5 | 127 | | 0.975997 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.040113 |
| 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.031440 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | -0.031206 |
| 1 1 3 1 | 24 24 1 4 | 195 189 | (-) 42683 | 0.040471 |
| 1 1 3 1 | 25 24 1 4 | 196 189 | (-) 42684 | -0.042834 |
| 1 1 3 1 | 26 24 1 4 | 197 189 | (-) 42685 | -0.028328 |
| 1 1 3 1 | 28 24 1 4 | 199 189 | (-) 42687 | 0.028405 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.198292
Printed all double excitations greater than 0.026084
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= 0.349875
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.189791 5.164486
2 0.350098 9.526658
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= 0.350098
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.189791 5.164482
2 0.350098 9.526655
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -123.942439222973604
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1645 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3706 %
Double Excitation Contribution (+/-): 0.0691 % / 0.5603 %
||T1||/||T2|| : 12.5653
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.795239 |
| 3 1 | 2 5 | 126 | | 0.583678 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.027706 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.023019 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | -0.017717 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | 0.019980 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.199370
Printed all double excitations greater than 0.015867
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5267 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8099 %
Double Excitation Contribution (+/-): 0.1040 % / 1.0861 %
||T1||/||T2|| : 9.1117
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | -0.585407 |
| 3 1 | 2 5 | 126 | | 0.774140 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.044742 |
| 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.029281 |
| 3 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.028280 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | -0.022745 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.026730 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | -0.022672 |
| 1 1 3 1 | 35 21 1 4 | 206 186 | (-) 42016 | 0.022278 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.198806
Printed all double excitations greater than 0.021819
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.189791
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.189926 5.168152
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.189926
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.189926 5.168150
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -124.102611349967589
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1681 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3741 %
Double Excitation Contribution (+/-): 0.0688 % / 0.5572 %
||T1||/||T2|| : 12.6002
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.795220 |
| 3 1 | 2 5 | 126 | | 0.583756 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.027566 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.022968 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | -0.017679 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | 0.019920 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.199373
Printed all double excitations greater than 0.015823
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 99072
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= 0.681224
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4544090136 12.3650982573
2 0.5600065966 15.2385546601
3 0.6470996380 17.6084768728
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.838128357580814
@@ 4 2 -123.732530774574201
@@ 4 3 -123.645437733132781
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3651 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 67.5724 %
Double Excitation Contribution : 32.4276 %
||T1||/||T2|| : 1.4435
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 65 | | 0.814277 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.302235 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.273202 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.273202 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | -0.211700 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.164405
Printed all double excitations greater than 0.113890
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2386 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 30.2400 %
Double Excitation Contribution : 69.7600 %
||T1||/||T2|| : 0.6584
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 65 | | 0.516712 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.485785 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.407750 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.407750 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | 0.215940 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9392
Printed all single excitations greater than 0.109982
Printed all double excitations greater than 0.167045
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.6085 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.9087 %
Double Excitation Contribution : 94.0913 %
||T1||/||T2|| : 0.2506
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | -0.167860 |
| 3 2 | 1 1 | 81 | | 0.167860 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.636369 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.636369 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9307
Printed all single excitations greater than 0.048616
Printed all double excitations greater than 0.194001
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= 0.647100
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.454555 12.369073
2 0.560325 15.247224
3 0.647485 17.618966
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= 0.647485
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.454554 12.369030
2 0.560322 15.247129
3 0.647481 17.618851
Converged root to diff. 0.000004 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -123.645056490164237
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3690 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 67.7235 %
Double Excitation Contribution : 32.2765 %
||T1||/||T2|| : 1.4485
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 65 | | 0.815220 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.301258 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.272528 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.272528 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | -0.211352 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.164589
Printed all double excitations greater than 0.113625
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2471 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 30.1310 %
Double Excitation Contribution : 69.8690 %
||T1||/||T2|| : 0.6567
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 65 | | 0.515515 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.485924 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.408255 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.408255 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | 0.216420 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9392
Printed all single excitations greater than 0.109783
Printed all double excitations greater than 0.167175
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.6189 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.9837 %
Double Excitation Contribution : 94.0163 %
||T1||/||T2|| : 0.2523
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 | 112 | | -0.168866 |
| 3 2 | 1 1 | 81 | | 0.168866 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.636072 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.636072 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9307
Printed all single excitations greater than 0.048923
Printed all double excitations greater than 0.193924
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= 0.560322
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.454909 12.378691
2 0.561099 15.268281
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= 0.561099
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.454906 12.378610
2 0.561092 15.268100
Converged root to diff. 0.000007 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -123.731445014628406
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3786 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 68.0913 %
Double Excitation Contribution : 31.9087 %
||T1||/||T2|| : 1.4608
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 65 | | 0.817507 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.298895 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.270864 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.270864 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | -0.210512 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.165035
Printed all double excitations greater than 0.112976
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2681 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 29.8775 %
Double Excitation Contribution : 70.1225 %
||T1||/||T2|| : 0.6527
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 65 | | 0.512605 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.486112 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.409408 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.409408 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | 0.217905 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9390
Printed all single excitations greater than 0.109321
Printed all double excitations greater than 0.167478
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.454906
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.455307 12.389546
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.455307
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.455306 12.389507
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -123.837231338614814
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3895 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 68.5078 %
Double Excitation Contribution : 31.4922 %
||T1||/||T2|| : 1.4749
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 65 | | 0.820087 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.296233 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.268948 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.268948 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | -0.209544 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.165539
Printed all double excitations greater than 0.112236
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 198002
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= 0.672505
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4675708500 12.7232500446
2 0.5095977335 13.8668597176
3 0.6511933695 17.7198729714
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.824966521176890
@@ 4 2 -123.782939637713426
@@ 4 3 -123.641344001710820
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.7233 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7789 %
Double Excitation Contribution (+/-): 0.0911 % / 1.1300 %
||T1||/||T2|| : 8.9941
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 65 | | 0.986956 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.023707 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.023707 |
| 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.044653 |
| 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | -0.036538 |
| 4 1 1 1 | 1 44 5 3 | 65 154 | (-) 72867 | -0.032110 |
| 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | 0.029403 |
| 4 1 1 1 | 6 44 5 3 | 70 154 | (-) 72872 | -0.026794 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.198775
Printed all double excitations greater than 0.022101
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8669 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.5827 %
Double Excitation Contribution (+/-): 0.4670 % / 90.9503 %
||T1||/||T2|| : 0.3064
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 | 112 | | 0.167960 |
| 2 3 | 2 1 | 113 | | 0.114179 |
| 3 2 | 1 1 | 81 | | -0.167960 |
| 3 2 | 2 1 | 82 | | -0.114179 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.538159 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.476221 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.476221 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | (-) 28376 | 0.331630 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.058593
Printed all double excitations greater than 0.191225
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.7199 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 45.8783 %
Double Excitation Contribution (+/-): 0.4367 % / 53.6850 %
||T1||/||T2|| : 0.9207
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 | 112 | | 0.428953 |
| 2 3 | 2 1 | 113 | | 0.167463 |
| 3 2 | 1 1 | 81 | | 0.428953 |
| 3 2 | 2 1 | 82 | | 0.167463 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.477640 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.477640 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9383
Printed all single excitations greater than 0.135467
Printed all double excitations greater than 0.147135
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= 0.651193
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.467581 12.723537
2 0.509862 13.874042
3 0.651405 17.725625
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= 0.651405
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.467581 12.723534
2 0.509859 13.873976
3 0.651404 17.725595
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 -123.641133724154429
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.7235 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7792 %
Double Excitation Contribution (+/-): 0.0911 % / 1.1297 %
||T1||/||T2|| : 8.9953
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 65 | | 0.986956 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.023681 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.023681 |
| 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.044651 |
| 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | -0.036537 |
| 4 1 1 1 | 1 44 5 3 | 65 154 | (-) 72867 | -0.032109 |
| 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | 0.029403 |
| 4 1 1 1 | 6 44 5 3 | 70 154 | (-) 72872 | -0.026794 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.198775
Printed all double excitations greater than 0.022098
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8740 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.5984 %
Double Excitation Contribution (+/-): 0.4660 % / 90.9356 %
||T1||/||T2|| : 0.3067
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 | 112 | | 0.168100 |
| 2 3 | 2 1 | 113 | | 0.114309 |
| 3 2 | 1 1 | 81 | | -0.168100 |
| 3 2 | 2 1 | 82 | | -0.114309 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.537903 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.476259 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.476259 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | (-) 28376 | 0.331761 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.058646
Printed all double excitations greater than 0.191208
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.7256 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 46.2409 %
Double Excitation Contribution (+/-): 0.4364 % / 53.3226 %
||T1||/||T2|| : 0.9274
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 | 112 | | 0.430446 |
| 2 3 | 2 1 | 113 | | 0.168792 |
| 3 2 | 1 1 | 81 | | 0.430446 |
| 3 2 | 2 1 | 82 | | 0.168792 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.475965 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.475965 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9384
Printed all single excitations greater than 0.136001
Printed all double excitations greater than 0.146641
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= 0.509859
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.467738 12.727796
2 0.511518 13.919115
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= 0.511518
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.467737 12.727778
2 0.511501 13.918651
Converged root to diff. 0.000017 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -123.781036354405202
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.7278 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7880 %
Double Excitation Contribution (+/-): 0.0902 % / 1.1218 %
||T1||/||T2|| : 9.0281
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 65 | | 0.986999 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.023583 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.023583 |
| 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.044412 |
| 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | -0.036448 |
| 4 1 1 1 | 1 44 5 3 | 65 154 | (-) 72867 | -0.032040 |
| 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | 0.029307 |
| 4 1 1 1 | 6 44 5 3 | 70 154 | (-) 72872 | -0.026784 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.198784
Printed all double excitations greater than 0.022018
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9187 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.7141 %
Double Excitation Contribution (+/-): 0.4612 % / 90.8247 %
||T1||/||T2|| : 0.3090
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 | 112 | | 0.169157 |
| 2 3 | 2 1 | 113 | | 0.115214 |
| 3 2 | 1 1 | 81 | | -0.169157 |
| 3 2 | 2 1 | 82 | | -0.115214 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.536520 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.476342 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.476342 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | (-) 28376 | 0.332378 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.059039
Printed all double excitations greater than 0.191087
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.467737
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.467778 12.728883
Converged root to diff. -0.000041 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -123.824759508354916
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.7289 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7899 %
Double Excitation Contribution (+/-): 0.0900 % / 1.1200 %
||T1||/||T2|| : 9.0355
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 65 | | 0.987007 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.023545 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.023545 |
| 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.044365 |
| 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | -0.036431 |
| 4 1 1 1 | 1 44 5 3 | 65 154 | (-) 72867 | -0.032025 |
| 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | 0.029289 |
| 4 1 1 1 | 6 44 5 3 | 70 154 | (-) 72872 | -0.026781 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.198786
Printed all double excitations greater than 0.022001
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -123.8575890490
Total MP2 energy: -124.2697381073
Total CC2 energy: -124.2722673441
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2894958 | 7.87758 | 63536.994 | 97.27 |
| ^1A1 | 2 | 0.3441177 | 9.36392 | 75525.115 | 97.60 |
| ^1A1 | 3 | 0.4918845 | 13.38486 | 107956.172 | 97.23 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2631508 | 7.16070 | 57754.919 | 99.47 |
| ^3A1 | 2 | 0.3100135 | 8.43590 | 68040.097 | 99.57 |
| ^3A1 | 3 | 0.4554425 | 12.39322 | 99958.071 | 99.38 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2698697 | 7.34353 | 59229.559 | 96.76 |
| ^1B1 | 2 | 0.3946770 | 10.73971 | 86621.579 | 97.40 |
| ^1B1 | 3 | 0.5554254 | 15.11389 | 121901.777 | 96.31 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1876423 | 5.10601 | 41182.719 | 99.68 |
| ^3B1 | 2 | 0.3516360 | 9.56850 | 77175.186 | 99.41 |
| ^3B1 | 3 | 0.5514188 | 15.00487 | 121022.442 | 99.41 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2698697 | 7.34353 | 59229.559 | 96.76 |
| ^1B2 | 2 | 0.3946770 | 10.73971 | 86621.579 | 97.40 |
| ^1B2 | 3 | 0.5554254 | 15.11389 | 121901.777 | 96.31 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1876423 | 5.10601 | 41182.719 | 99.68 |
| ^3B2 | 2 | 0.3516360 | 9.56850 | 77175.186 | 99.41 |
| ^3B2 | 3 | 0.5514188 | 15.00487 | 121022.442 | 99.41 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4832495 | 13.14989 | 106061.006 | 95.98 |
| ^1A2 | 2 | 0.6932675 | 18.86477 | 152154.625 | 95.80 |
| ^1A2 | 3 | 0.6944224 | 18.89619 | 152408.091 | 95.18 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4707071 | 12.80859 | 103308.263 | 99.52 |
| ^3A2 | 2 | 0.6777526 | 18.44259 | 148749.509 | 98.67 |
| ^3A2 | 3 | 0.6921960 | 18.83561 | 151919.470 | 98.41 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -123.9827714963
2 ^1A1 -123.9281495958
3 ^1A1 -123.7803828253
1 ^3A1 -124.0091165660
2 ^3A1 -123.9622538482
3 ^3A1 -123.8168248573
1 ^1B1 -124.0023976149
2 ^1B1 -123.8775903882
3 ^1B1 -123.7168419762
1 ^3B1 -124.0846250677
2 ^3B1 -123.9206313184
3 ^3B1 -123.7208485191
1 ^1B2 -124.0023976149
2 ^1B2 -123.8775903882
3 ^1B2 -123.7168419762
1 ^3B2 -124.0846250677
2 ^3B2 -123.9206313184
3 ^3B2 -123.7208485191
1 ^1A2 -123.7890178368
2 ^1A2 -123.5789998549
3 ^1A2 -123.5778449797
1 ^3A2 -123.8015602606
2 ^3A2 -123.5945147067
3 ^3A2 -123.5800713001
Total SCF energy: -123.8575890490
Total RSTAR energy: -124.2722673441
Total CCSD energy: -124.2815848080
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2892788 | 7.87168 | 63489.352 | 95.69 |
| ^1A1 | 2 | 0.3418330 | 9.30175 | 75023.665 | 95.53 |
| ^1A1 | 3 | 0.4900216 | 13.33417 | 107547.304 | 94.68 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2648598 | 7.20720 | 58130.014 | 99.18 |
| ^3A1 | 2 | 0.3115652 | 8.47812 | 68380.656 | 99.24 |
| ^3A1 | 3 | 0.4559485 | 12.40699 | 100069.136 | 99.00 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2682162 | 7.29853 | 58866.642 | 94.68 |
| ^1B1 | 2 | 0.3943774 | 10.73156 | 86555.840 | 95.50 |
| ^1B1 | 3 | 0.5479875 | 14.91150 | 120269.350 | 89.45 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1898261 | 5.16543 | 41662.022 | 99.45 |
| ^3B1 | 2 | 0.3514647 | 9.56384 | 77137.588 | 98.97 |
| ^3B1 | 3 | 0.5495221 | 14.95326 | 120606.169 | 98.74 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2682162 | 7.29853 | 58866.642 | 94.68 |
| ^1B2 | 2 | 0.3943774 | 10.73156 | 86555.840 | 95.50 |
| ^1B2 | 3 | 0.5479875 | 14.91150 | 120269.350 | 89.45 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1898261 | 5.16543 | 41662.022 | 99.45 |
| ^3B2 | 2 | 0.3514647 | 9.56384 | 77137.588 | 98.97 |
| ^3B2 | 3 | 0.5495221 | 14.95326 | 120606.169 | 98.74 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4654498 | 12.66553 | 102154.418 | 80.19 |
| ^1A2 | 2 | 0.5943475 | 16.17302 | 130444.203 | 22.36 |
| ^1A2 | 3 | 0.6812242 | 18.53705 | 149511.429 | 37.90 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4691612 | 12.76653 | 102968.989 | 98.97 |
| ^3A2 | 2 | 0.5541099 | 15.07810 | 121613.054 | 14.44 |
| ^3A2 | 3 | 0.6725053 | 18.29980 | 147597.857 | 92.87 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -123.9923060343
2 ^1A1 -123.9397518334
3 ^1A1 -123.7915632331
1 ^3A1 -124.0167249744
2 ^3A1 -123.9700196112
3 ^3A1 -123.8256362714
1 ^1B1 -124.0133686512
2 ^1B1 -123.8872073771
3 ^1B1 -123.7335973225
1 ^3B1 -124.0917586683
2 ^3B1 -123.9301200928
3 ^3B1 -123.7320626647
1 ^1B2 -124.0133686512
2 ^1B2 -123.8872073771
3 ^1B2 -123.7335973225
1 ^3B2 -124.0917586683
2 ^3B2 -123.9301200928
3 ^3B2 -123.7320626647
1 ^1A2 -123.8161350257
2 ^1A2 -123.6872372800
3 ^1A2 -123.6003606090
1 ^3A2 -123.8124235706
2 ^3A2 -123.7274749568
3 ^3A2 -123.6090794844
Total SCF energy: -123.8575890490
Total RSTAR energy: -124.2815848080
Total CC3 energy: -124.2925373712
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2863701 | 7.79253 | 62850.974 | 94.96 |
| ^1A1 | 2 | 0.3400620 | 9.25356 | 74634.975 | 95.02 |
| ^1A1 | 3 | 0.4864193 | 13.23614 | 106756.691 | 92.49 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2627086 | 7.14867 | 57657.878 | 99.03 |
| ^3A1 | 2 | 0.3109257 | 8.46072 | 68240.310 | 99.14 |
| ^3A1 | 3 | 0.4538482 | 12.34984 | 99608.164 | 98.81 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2663290 | 7.24718 | 58452.449 | 93.99 |
| ^1B1 | 2 | 0.3927434 | 10.68709 | 86197.205 | 94.76 |
| ^1B1 | 3 | 0.5426364 | 14.76589 | 119094.920 | 84.03 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1899260 | 5.16815 | 41683.943 | 99.37 |
| ^3B1 | 2 | 0.3500981 | 9.52666 | 76837.661 | 98.81 |
| ^3B1 | 3 | 0.5473289 | 14.89358 | 120124.815 | 98.30 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2663290 | 7.24718 | 58452.449 | 93.99 |
| ^1B2 | 2 | 0.3927434 | 10.68709 | 86197.205 | 94.76 |
| ^1B2 | 3 | 0.5426364 | 14.76589 | 119094.920 | 84.03 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1899260 | 5.16815 | 41683.943 | 99.37 |
| ^3B2 | 2 | 0.3500981 | 9.52666 | 76837.661 | 98.81 |
| ^3B2 | 3 | 0.5473289 | 14.89358 | 120124.815 | 98.30 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4553060 | 12.38951 | 99928.123 | 68.51 |
| ^1A2 | 2 | 0.5610924 | 15.26810 | 123145.537 | 29.88 |
| ^1A2 | 3 | 0.6474809 | 17.61885 | 142105.626 | 5.98 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4677779 | 12.72888 | 102665.373 | 98.79 |
| ^3A2 | 2 | 0.5115010 | 13.91865 | 112261.496 | 8.71 |
| ^3A2 | 3 | 0.6514036 | 17.72559 | 142966.574 | 46.24 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.0061672582
2 ^1A1 -123.9524754014
3 ^1A1 -123.8061180926
1 ^3A1 -124.0298287463
2 ^3A1 -123.9816116373
3 ^3A1 -123.8386891788
1 ^1B1 -124.0262084168
2 ^1B1 -123.8997940018
3 ^1B1 -123.7499009843
1 ^3B1 -124.1026113500
2 ^3B1 -123.9424392230
3 ^3B1 -123.7452084358
1 ^1B2 -124.0262084168
2 ^1B2 -123.8997940018
3 ^1B2 -123.7499009843
1 ^3B2 -124.1026113500
2 ^3B2 -123.9424392230
3 ^3B2 -123.7452084358
1 ^1A2 -123.8372313386
2 ^1A2 -123.7314450146
3 ^1A2 -123.6450564902
1 ^3A2 -123.8247595084
2 ^3A2 -123.7810363544
3 ^3A2 -123.6411337242
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 83693.808 21138.697
Date and time (Linux) : Wed Jan 22 15:33:15 2020
Host name : nazare013.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 23 hours 15 minutes 0 seconds
Total wall time used in DALTON: 5 hours 52 minutes 21 seconds
Date and time (Linux) : Wed Jan 22 15:33:15 2020
Host name : nazare013.cluster
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