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BSE-PES/Data/diatomics/BF/QZ/bf_bf-26.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 09:43:25 2020
Host name : nazare086.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 2.600
*******************************************************************
*********** 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 0.95389468 Isotope 1
5 : 0.00000000 0.00000000 -1.64610532 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 -1.6461053207
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.9538946793
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 B z 3
2 F z 6
Symmetry B1 ( 2)
3 B x 1
4 F x 4
Symmetry B2 ( 3)
5 B y 2
6 F y 5
Interatomic separations (in Angstrom):
--------------------------------------
B F
------ ------
B : 0.000000
F : 1.375861 0.000000
Max interatomic separation is 1.3759 Angstrom ( 2.6000 Bohr)
between atoms 2 and 1, "F " and "B ".
Min YX interatomic separation is 1.3759 Angstrom ( 2.6000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F B 1.375861
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 13.194506 0.000000 1.000000 0.000000
IC 13.194506 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 38302.23 MHz ( 1.277625 cm-1)
@ Nuclear repulsion energy : 17.307692307692 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 0.35452551 0.90111391 3.00579245
Time used in DERHAM is 0.14 seconds
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 11673137 ( 24.0% )
HERMIT - Megabytes written: 133.668
Time used in TWOINT is 4.64 seconds
Total CPU time used in HERMIT: 4.99 seconds
Total wall time used in HERMIT: 1.26 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 6 2 2 0
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-26.384203 -7.700657 -1.704983 -0.801002 -0.404147
-0.190108
Huckel EWMO eigenvalues for symmetry : 2
-0.761039 -0.278861
Huckel EWMO eigenvalues for symmetry : 3
-0.761039 -0.278861
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Jan 22 09:43:26 2020
Host name : nazare086.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 1.20 seconds
WALL time used in FORMSUP is 0.62 seconds
@ 1 -124.004307001 1.78D+00 -1.24D+02 5 1 1 0
Virial theorem: -V/T = 1.994662
@ MULPOP B 0.46; F -0.46;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -124.139448763 4.24D-01 -1.35D-01 5 1 1 0
Virial theorem: -V/T = 2.005391
@ MULPOP B 0.26; F -0.26;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -124.150471403 1.97D-01 -1.10D-02 5 1 1 0
Virial theorem: -V/T = 1.999736
@ MULPOP B 0.29; F -0.29;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -124.152601216 6.19D-02 -2.13D-03 5 1 1 0
Virial theorem: -V/T = 2.002555
@ MULPOP B 0.27; F -0.27;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -124.152962369 1.69D-02 -3.61D-04 5 1 1 0
Virial theorem: -V/T = 2.001968
@ MULPOP B 0.27; F -0.27;
-----------------------------------------------------------------------------
@ 6 -124.153009631 3.47D-03 -4.73D-05 5 1 1 0
Virial theorem: -V/T = 2.001992
@ MULPOP B 0.27; F -0.27;
-----------------------------------------------------------------------------
@ 7 -124.153011211 4.07D-04 -1.58D-06 5 1 1 0
Virial theorem: -V/T = 2.002005
@ MULPOP B 0.27; F -0.27;
-----------------------------------------------------------------------------
@ 8 -124.153011243 6.12D-05 -3.20D-08 5 1 1 0
Virial theorem: -V/T = 2.002004
@ MULPOP B 0.27; F -0.27;
-----------------------------------------------------------------------------
@ 9 -124.153011243 6.37D-06 -6.05D-10 5 1 1 0
Virial theorem: -V/T = 2.002004
@ MULPOP B 0.27; F -0.27;
-----------------------------------------------------------------------------
@ 10 -124.153011243 1.33D-06 -7.25D-12 5 1 1 0
Virial theorem: -V/T = 2.002004
@ MULPOP B 0.27; F -0.27;
-----------------------------------------------------------------------------
@ 11 -124.153011243 3.15D-07 -1.42D-13 5 1 1 0
@ *** DIIS converged in 11 iterations !
@ Converged SCF energy, gradient: -124.153011243310 3.15D-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 -26.34817466 -7.73571588 -1.64253145 -0.80609045 -0.41980750
0.11883533 0.14590087 0.35890961 0.36948000 0.45235763
0.49825844 0.63220393 0.78444132 1.06777532 1.09729193
1.15091773 1.17712026 1.29359657 1.50680917 1.85436043
1.86796369 2.19402833 2.31634764 2.40206555 2.63240735
2 B1 -0.70405105 0.06563581 0.21567650 0.44067233 0.65245150
0.73035000 1.13447329 1.20769674 1.42495791 1.52561912
2.15555827 2.43796425 2.55132280 3.34776681 3.84292121
3.92141756 4.04946332 4.22231337 4.62272947 5.01205470
5.31131937
3 B2 -0.70405105 0.06563581 0.21567650 0.44067233 0.65245150
0.73035000 1.13447329 1.20769674 1.42495791 1.52561912
2.15555827 2.43796425 2.55132280 3.34776681 3.84292121
3.92141756 4.04946332 4.22231337 4.62272947 5.01205470
5.31131937
4 A2 0.36948000 1.06777532 1.17712026 1.85436043 2.40206555
3.37807439 3.50533835 3.91939576 5.00574846 5.19316616
5.54766660 11.92205906 12.09525250 14.95801392 15.49993440
31.43284862
E(LUMO) : 0.06563581 au (symmetry 3)
- E(HOMO) : -0.41980750 au (symmetry 1)
------------------------------------------
gap : 0.48544331 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 2.567 0.960
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -124.153011243310
@ Nuclear repulsion: 17.307692307692
@ Electronic energy: -141.460703551002
@ Final gradient norm: 0.000000315344
Date and time (Linux) : Wed Jan 22 09:43:27 2020
Host name : nazare086.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 0.9999 -0.0100 0.0062 -0.0015 -0.1232 -0.0931
2 B :s 0.0004 -0.0006 0.1689 -0.4644 -0.8030 -0.7421 -0.7026
3 B :s -0.0001 -0.0078 0.0077 -0.0712 0.0685 -3.8766 -2.8613
4 B :s -0.0001 0.0114 -0.0665 0.1983 -0.1299 3.7993 3.8313
5 B :s -0.0001 0.0002 -0.0371 0.1439 -0.1713 7.4437 4.1724
6 B :pz 0.0002 0.0315 0.1674 -0.3197 0.5316 0.2565 -0.0459
7 B :pz -0.0003 -0.0183 -0.0038 -0.0219 -0.0130 0.2512 -0.6605
8 B :pz 0.0003 -0.0189 -0.0806 0.1984 -0.0494 -1.7243 3.1797
9 B :pz -0.0001 -0.0079 -0.0388 0.0887 -0.0849 0.7186 -1.6026
10 B :dxx -0.0000 0.0005 -0.0028 0.0053 -0.0050 0.1589 0.1232
11 B :dyy -0.0000 0.0005 -0.0028 0.0053 -0.0050 0.1589 0.1232
12 B :dzz -0.0000 0.0005 0.0066 -0.0043 0.0017 0.1751 0.1169
13 B :dxx 0.0000 -0.0027 -0.0025 -0.0089 0.0149 -1.2689 -0.9946
14 B :dyy 0.0000 -0.0027 -0.0025 -0.0089 0.0149 -1.2689 -0.9946
15 B :dzz -0.0002 -0.0041 0.0084 -0.0493 0.0408 -1.4308 -0.9292
16 B :dxx -0.0000 -0.0005 -0.0027 -0.0072 0.0138 -1.3789 -0.8964
17 B :dyy -0.0000 -0.0005 -0.0027 -0.0072 0.0138 -1.3789 -0.8964
18 B :dzz 0.0000 -0.0008 0.0009 -0.0007 0.0264 -1.5733 -0.8473
19 B :fxxz 0.0000 0.0008 -0.0008 0.0008 -0.0006 0.0048 -0.0158
20 B :fyyz 0.0000 0.0008 -0.0008 0.0008 -0.0006 0.0048 -0.0158
21 B :fzzz -0.0000 0.0005 0.0025 -0.0030 0.0005 0.0009 -0.0175
22 B :fxxz -0.0001 0.0006 0.0011 -0.0084 -0.0022 0.1384 -0.3078
23 B :fyyz -0.0001 0.0006 0.0011 -0.0084 -0.0022 0.1384 -0.3078
24 B :fzzz -0.0001 0.0002 0.0040 -0.0125 -0.0010 0.0979 -0.3033
25 B :g500 -0.0000 0.0001 -0.0001 0.0005 -0.0009 0.0512 0.0417
26 B :g500 -0.0000 0.0002 -0.0002 0.0010 -0.0018 0.1024 0.0835
27 B :g500 0.0000 0.0003 -0.0004 0.0028 -0.0023 0.1133 0.0785
28 B :g500 -0.0000 0.0001 -0.0001 0.0005 -0.0009 0.0512 0.0417
29 B :g500 0.0000 0.0003 -0.0004 0.0028 -0.0023 0.1133 0.0785
30 B :g500 0.0000 0.0001 0.0006 0.0014 -0.0011 0.0581 0.0365
31 F :s 1.0017 -0.0000 -0.0086 0.0001 0.0002 -0.0012 0.0065
32 F :s 0.0069 0.0014 0.9216 0.2091 0.0811 -0.1294 0.1409
33 F :s 0.0000 -0.0008 0.0062 0.0149 -0.0025 -0.0219 -0.0515
34 F :s -0.0023 0.0017 -0.0082 0.0069 0.0089 -0.1083 0.0667
35 F :s -0.0031 0.0039 -0.0296 0.0404 0.0268 0.7884 0.1296
36 F :pz -0.0049 -0.0017 -0.0779 0.8415 -0.2545 -0.0416 -0.0828
37 F :pz 0.0027 0.0017 -0.0032 0.0088 -0.0021 -0.0327 0.0771
38 F :pz 0.0018 -0.0067 0.0040 -0.0627 0.0075 0.1774 -0.3141
39 F :pz 0.0011 -0.0007 0.0105 -0.0186 -0.0184 -0.4618 0.1962
46 F :dxx 0.0002 -0.0004 0.0038 0.0107 -0.0025 -0.0395 -0.0296
47 F :dyy 0.0002 -0.0004 0.0038 0.0107 -0.0025 -0.0395 -0.0296
48 F :dzz 0.0004 0.0011 0.0087 -0.0012 0.0004 -0.0030 -0.0215
52 F :fxxz -0.0000 0.0007 -0.0005 0.0053 -0.0007 -0.0219 0.0308
53 F :fyyz -0.0000 0.0007 -0.0005 0.0053 -0.0007 -0.0219 0.0308
54 F :fzzz -0.0001 0.0004 -0.0017 0.0078 -0.0018 -0.0249 0.0296
Orbital 8 9 10 11 12 13 14
1 B :s -0.1307 -0.0000 0.0388 -0.3085 0.0366 0.0085 -0.0000
2 B :s -0.5751 -0.0000 -0.0683 -0.7357 0.1090 0.3050 -0.0000
3 B :s -4.3279 -0.0000 1.5924 -10.6071 1.2849 -0.0661 -0.0000
4 B :s 8.0943 0.0000 -7.9215 16.2476 -0.5886 -2.2335 0.0000
5 B :s 3.9209 -0.0000 1.9962 9.6681 -2.1561 1.8305 0.0000
6 B :pz -0.2420 -0.0000 -0.4612 -0.0442 0.8906 1.2127 0.0000
7 B :pz 0.8432 -0.0000 1.0370 -0.0949 2.5017 1.2324 -0.0000
8 B :pz -2.2701 -0.0000 -8.8302 -0.1787 -9.3340 -7.0087 -0.0000
9 B :pz 1.0361 0.0000 1.2773 -0.4424 0.2638 0.9955 -0.0000
10 B :dxx 0.1625 -0.1313 -0.0840 0.4575 0.0035 -0.0779 -0.3402
11 B :dyy 0.1625 0.1313 -0.0840 0.4575 0.0035 -0.0779 0.3402
12 B :dzz 0.1955 0.0000 0.0179 0.4102 -0.2174 0.1993 0.0000
13 B :dxx -1.4001 0.7531 0.6455 -3.6117 0.0541 0.5264 2.3662
14 B :dyy -1.4001 -0.7531 0.6455 -3.6117 0.0541 0.5264 -2.3662
15 B :dzz -1.3049 -0.0000 -0.1614 -3.4717 1.6370 -1.4126 -0.0000
16 B :dxx -1.3917 -0.6629 0.1051 -2.7612 0.6640 -0.5146 -0.5675
17 B :dyy -1.3917 0.6629 0.1051 -2.7612 0.6640 -0.5146 0.5675
18 B :dzz -0.2077 0.0000 -1.5891 -3.5074 -0.2922 0.0277 -0.0000
19 B :fxxz 0.0243 0.0009 0.0066 -0.0066 0.0476 0.0258 -0.0123
20 B :fyyz 0.0243 -0.0009 0.0066 -0.0066 0.0476 0.0258 0.0123
21 B :fzzz 0.0344 0.0000 -0.0001 -0.0129 0.0679 0.0090 0.0000
22 B :fxxz 0.3003 -0.0104 0.5865 -0.0198 1.0511 0.6157 0.1278
23 B :fyyz 0.3003 0.0104 0.5865 -0.0198 1.0511 0.6157 -0.1278
24 B :fzzz 0.4803 -0.0000 0.3069 -0.0947 1.1584 0.4919 -0.0000
25 B :g500 0.0523 -0.0630 -0.0290 0.1513 0.0107 -0.0401 -0.1797
26 B :g500 0.1046 0.0000 -0.0579 0.3027 0.0215 -0.0802 0.0000
27 B :g500 0.1095 -0.0631 -0.0069 0.2856 -0.0943 0.0637 -0.1786
28 B :g500 0.0523 0.0630 -0.0290 0.1513 0.0107 -0.0401 0.1797
29 B :g500 0.1095 0.0631 -0.0069 0.2856 -0.0943 0.0637 0.1786
30 B :g500 0.0720 0.0000 -0.0026 0.1275 -0.0919 0.0924 0.0000
31 F :s -0.0166 -0.0000 0.0288 0.0195 0.0216 -0.0299 -0.0000
32 F :s -0.0061 0.0000 0.4368 0.0748 0.0421 -0.1284 0.0000
33 F :s 0.2055 -0.0000 -0.3778 -0.2440 -0.2461 0.2769 0.0000
34 F :s 0.1847 -0.0000 -0.7903 -0.2537 -0.3935 -0.1329 -0.0000
35 F :s -3.4183 0.0000 8.9020 2.9277 1.3573 0.7084 0.0000
36 F :pz -0.2669 0.0000 -0.1930 0.1386 -0.0137 0.5292 0.0000
37 F :pz -0.1793 -0.0000 0.0017 0.1049 0.0038 -0.3430 -0.0000
38 F :pz 0.7019 0.0000 0.0734 -0.4172 -0.2880 1.6777 0.0000
39 F :pz 0.8321 -0.0000 -3.0686 -0.1098 1.6903 -2.2166 -0.0000
40 F :dxx 0.0061 -0.0007 -0.0083 -0.0078 -0.0097 0.0100 0.0021
41 F :dyy 0.0061 0.0007 -0.0083 -0.0078 -0.0097 0.0100 -0.0021
42 F :dzz 0.0069 0.0000 -0.0104 -0.0055 -0.0037 0.0104 0.0000
43 F :dxx 0.0148 -0.0018 -0.0284 -0.0185 -0.0201 0.0163 0.0050
44 F :dyy 0.0148 0.0018 -0.0284 -0.0185 -0.0201 0.0163 -0.0050
45 F :dzz 0.0149 -0.0000 -0.0309 -0.0201 -0.0112 0.0229 -0.0000
46 F :dxx 0.1940 -0.0060 -0.4627 -0.2380 -0.2148 0.1258 0.0470
47 F :dyy 0.1940 0.0060 -0.4627 -0.2380 -0.2148 0.1258 -0.0470
48 F :dzz 0.0798 -0.0000 -0.2437 -0.1517 -0.3258 0.2810 0.0000
52 F :fxxz -0.0608 0.0011 -0.0302 0.0366 0.0446 -0.1776 0.0020
53 F :fyyz -0.0608 -0.0011 -0.0302 0.0366 0.0446 -0.1776 -0.0020
54 F :fzzz -0.0522 -0.0000 -0.0453 0.0294 0.0507 -0.1848 -0.0000
Orbital 15
1 B :s -0.4920
2 B :s -2.8224
3 B :s -15.7700
4 B :s 35.1131
5 B :s 5.1833
6 B :pz -0.2889
7 B :pz -0.2648
8 B :pz 7.0869
10 B :dxx 0.6962
11 B :dyy 0.6962
12 B :dzz 0.4673
13 B :dxx -5.5811
14 B :dyy -5.5811
15 B :dzz -3.9795
16 B :dxx -2.3306
17 B :dyy -2.3306
18 B :dzz -0.6103
19 B :fxxz 0.0115
20 B :fyyz 0.0115
21 B :fzzz 0.0238
22 B :fxxz -0.1793
23 B :fyyz -0.1793
24 B :fzzz 0.1652
25 B :g500 0.2343
26 B :g500 0.4686
27 B :g500 0.3636
28 B :g500 0.2343
29 B :g500 0.3636
30 B :g500 0.1569
31 F :s -0.0997
32 F :s -0.0638
33 F :s 1.3675
34 F :s 2.1804
35 F :s -17.7372
36 F :pz -0.0151
37 F :pz -0.2624
38 F :pz 1.1148
39 F :pz 3.9795
40 F :dxx 0.0394
41 F :dyy 0.0394
42 F :dzz 0.0400
43 F :dxx 0.1044
44 F :dyy 0.1044
45 F :dzz 0.0920
46 F :dxx 1.3907
47 F :dyy 1.3907
48 F :dzz 1.1288
52 F :fxxz -0.0959
53 F :fyyz -0.0959
54 F :fzzz -0.0825
55 F :g500 0.0132
56 F :g500 0.0264
57 F :g500 0.0286
58 F :g500 0.0132
59 F :g500 0.0286
60 F :g500 0.0159
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :px -0.1899 -0.6167 0.6167 0.1359 1.3384 0.2912 0.0510
2 B :px -0.0022 -0.2216 -0.9395 -0.1724 2.4491 0.7197 -0.0120
3 B :px 0.0703 1.1375 4.5631 0.8176 -10.7861 -3.4692 0.0599
4 B :px 0.0300 -0.8223 -1.8338 -0.0598 1.1715 -0.1681 0.1297
5 B :dxz -0.0090 0.0143 -0.0208 0.3050 -0.0284 0.0986 0.6897
6 B :dxz -0.0275 -0.0686 0.1380 -1.7955 0.2554 -0.6960 -4.8493
7 B :dxz -0.0140 0.0272 -0.0953 1.6650 0.0004 -0.9617 1.4231
8 B :fxxx -0.0001 -0.0078 -0.0228 -0.0018 0.0557 0.0095 0.0039
9 B :fxyy -0.0001 -0.0078 -0.0228 -0.0018 0.0557 0.0095 0.0039
10 B :fxzz -0.0046 -0.0057 -0.0240 -0.0056 0.0542 0.0234 0.0001
11 B :fxxx -0.0029 -0.1181 -0.4417 -0.0747 1.1318 0.3229 0.0137
12 B :fxyy -0.0029 -0.1181 -0.4417 -0.0747 1.1318 0.3229 0.0137
13 B :fxzz -0.0112 -0.1161 -0.4509 -0.0497 1.1729 0.1792 0.0401
14 B :g500 0.0005 0.0062 -0.0108 0.1484 -0.0187 0.0557 0.3628
15 B :g500 0.0005 0.0062 -0.0108 0.1484 -0.0187 0.0557 0.3628
16 B :g500 -0.0010 0.0059 -0.0120 0.1496 -0.0134 0.0462 0.3718
17 F :px -0.9334 0.2579 -0.1074 -0.2729 0.0446 -0.3577 0.3555
18 F :px 0.0087 0.0266 -0.0027 -0.0044 -0.0686 0.7872 -0.3010
19 F :px -0.0093 -0.1296 0.0042 -0.0176 0.3481 -3.6208 1.3494
20 F :px -0.0064 0.1502 -0.0571 -0.4561 -0.2234 2.9012 -1.0138
23 F :dxz 0.0160 -0.0006 -0.0239 -0.0032 0.0225 -0.0807 0.0782
24 F :fxxx -0.0005 0.0009 0.0001 0.0008 -0.0025 0.0166 -0.0038
25 F :fxyy -0.0005 0.0009 0.0001 0.0008 -0.0025 0.0166 -0.0038
26 F :fxzz -0.0007 0.0008 0.0001 0.0013 -0.0016 0.0151 -0.0032
27 F :fxxx 0.0006 0.0145 -0.0006 0.0055 -0.0385 0.3704 -0.1228
28 F :fxyy 0.0006 0.0145 -0.0006 0.0055 -0.0385 0.3704 -0.1228
29 F :fxzz -0.0025 0.0140 0.0016 -0.0025 -0.0363 0.3768 -0.1408
Orbital 8 9 10 11
1 B :px -0.0000 0.0260 1.1174 -0.2377
2 B :px 0.0000 0.2655 -2.1134 -0.0778
3 B :px 0.0000 -1.5405 10.0334 -0.1050
4 B :px 0.0000 0.0078 -1.2416 -0.1570
5 B :dxz -0.0000 0.0489 0.0713 0.8066
6 B :dxz 0.0000 -0.3416 -0.3645 -4.0167
7 B :dxz 0.0000 -0.7232 0.0890 -0.2052
8 B :fxxx 0.0262 -0.0138 -0.0730 -0.0118
9 B :fxyy -0.0787 -0.0138 -0.0730 -0.0118
10 B :fxzz -0.0000 0.0672 -0.0765 0.0332
11 B :fxxx -0.2175 0.3507 -1.4695 0.0229
12 B :fxyy 0.6525 0.3507 -1.4695 0.0229
13 B :fxzz -0.0000 -0.9149 -1.5320 -0.5288
14 B :g500 -0.0018 0.0318 0.0302 0.3737
15 B :g500 0.0054 0.0318 0.0302 0.3737
16 B :g500 -0.0000 -0.0309 0.0168 0.3375
17 F :px -0.0000 0.1764 0.0865 0.6065
18 F :px 0.0000 -0.4797 -0.1561 1.3148
19 F :px 0.0000 2.0201 0.6523 -5.7043
20 F :px -0.0000 0.8623 -0.1949 1.9145
21 F :dxz 0.0000 0.0138 0.0040 0.0005
22 F :dxz 0.0000 -0.0015 -0.0033 -0.1176
23 F :dxz -0.0000 -0.2645 -0.0777 -1.1530
24 F :fxxx -0.0001 -0.0027 -0.0007 0.0288
25 F :fxyy 0.0002 -0.0027 -0.0007 0.0288
26 F :fxzz 0.0000 -0.0113 -0.0024 0.0270
27 F :fxxx -0.0006 -0.1994 -0.0615 0.6308
28 F :fxyy 0.0018 -0.1994 -0.0615 0.6308
29 F :fxzz -0.0000 -0.1411 -0.0475 0.6510
30 F :g500 -0.0001 0.0062 0.0026 0.0211
31 F :g500 0.0003 0.0062 0.0026 0.0211
32 F :g500 -0.0000 0.0052 0.0019 0.0207
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :py -0.1899 -0.6167 0.6167 0.1359 1.3384 0.2912 0.0510
2 B :py -0.0022 -0.2216 -0.9395 -0.1724 2.4491 0.7197 -0.0120
3 B :py 0.0703 1.1375 4.5631 0.8176 -10.7861 -3.4692 0.0599
4 B :py 0.0300 -0.8223 -1.8338 -0.0598 1.1715 -0.1681 0.1297
5 B :dyz -0.0090 0.0143 -0.0208 0.3050 -0.0284 0.0986 0.6897
6 B :dyz -0.0275 -0.0686 0.1380 -1.7955 0.2554 -0.6960 -4.8493
7 B :dyz -0.0140 0.0272 -0.0953 1.6650 0.0004 -0.9617 1.4231
8 B :fxxy -0.0001 -0.0078 -0.0228 -0.0018 0.0557 0.0095 0.0039
9 B :fyyy -0.0001 -0.0078 -0.0228 -0.0018 0.0557 0.0095 0.0039
10 B :fyzz -0.0046 -0.0057 -0.0240 -0.0056 0.0542 0.0234 0.0001
11 B :fxxy -0.0029 -0.1181 -0.4417 -0.0747 1.1318 0.3229 0.0137
12 B :fyyy -0.0029 -0.1181 -0.4417 -0.0747 1.1318 0.3229 0.0137
13 B :fyzz -0.0112 -0.1161 -0.4509 -0.0497 1.1729 0.1792 0.0401
14 B :g500 0.0005 0.0062 -0.0108 0.1484 -0.0187 0.0557 0.3628
15 B :g500 0.0005 0.0062 -0.0108 0.1484 -0.0187 0.0557 0.3628
16 B :g500 -0.0010 0.0059 -0.0120 0.1496 -0.0134 0.0462 0.3718
17 F :py -0.9334 0.2579 -0.1074 -0.2729 0.0446 -0.3577 0.3555
18 F :py 0.0087 0.0266 -0.0027 -0.0044 -0.0686 0.7872 -0.3010
19 F :py -0.0093 -0.1296 0.0042 -0.0176 0.3481 -3.6208 1.3494
20 F :py -0.0064 0.1502 -0.0571 -0.4561 -0.2234 2.9012 -1.0138
23 F :dyz 0.0160 -0.0006 -0.0239 -0.0032 0.0225 -0.0807 0.0782
24 F :fxxy -0.0005 0.0009 0.0001 0.0008 -0.0025 0.0166 -0.0038
25 F :fyyy -0.0005 0.0009 0.0001 0.0008 -0.0025 0.0166 -0.0038
26 F :fyzz -0.0007 0.0008 0.0001 0.0013 -0.0016 0.0151 -0.0032
27 F :fxxy 0.0006 0.0145 -0.0006 0.0055 -0.0385 0.3704 -0.1228
28 F :fyyy 0.0006 0.0145 -0.0006 0.0055 -0.0385 0.3704 -0.1228
29 F :fyzz -0.0025 0.0140 0.0016 -0.0025 -0.0363 0.3768 -0.1408
Orbital 8 9 10 11
1 B :py -0.0000 0.0260 1.1174 -0.2377
2 B :py 0.0000 0.2655 -2.1134 -0.0778
3 B :py 0.0000 -1.5405 10.0334 -0.1050
4 B :py 0.0000 0.0078 -1.2416 -0.1570
5 B :dyz -0.0000 0.0489 0.0713 0.8066
6 B :dyz -0.0000 -0.3416 -0.3645 -4.0167
7 B :dyz 0.0000 -0.7232 0.0890 -0.2052
8 B :fxxy -0.0787 -0.0138 -0.0730 -0.0118
9 B :fyyy 0.0262 -0.0138 -0.0730 -0.0118
10 B :fyzz -0.0000 0.0672 -0.0765 0.0332
11 B :fxxy 0.6525 0.3507 -1.4695 0.0229
12 B :fyyy -0.2175 0.3507 -1.4695 0.0229
13 B :fyzz -0.0000 -0.9149 -1.5320 -0.5288
14 B :g500 0.0054 0.0318 0.0302 0.3737
15 B :g500 -0.0018 0.0318 0.0302 0.3737
16 B :g500 -0.0000 -0.0309 0.0168 0.3375
17 F :py -0.0000 0.1764 0.0865 0.6065
18 F :py 0.0000 -0.4797 -0.1561 1.3148
19 F :py 0.0000 2.0201 0.6523 -5.7043
20 F :py -0.0000 0.8623 -0.1949 1.9145
21 F :dyz 0.0000 0.0138 0.0040 0.0005
22 F :dyz 0.0000 -0.0015 -0.0033 -0.1176
23 F :dyz -0.0000 -0.2645 -0.0777 -1.1530
24 F :fxxy 0.0002 -0.0027 -0.0007 0.0288
25 F :fyyy -0.0001 -0.0027 -0.0007 0.0288
26 F :fyzz -0.0000 -0.0113 -0.0024 0.0270
27 F :fxxy 0.0018 -0.1994 -0.0615 0.6308
28 F :fyyy -0.0006 -0.1994 -0.0615 0.6308
29 F :fyzz 0.0000 -0.1411 -0.0475 0.6510
30 F :g500 0.0003 0.0062 0.0026 0.0211
31 F :g500 -0.0001 0.0062 0.0026 0.0211
32 F :g500 0.0000 0.0052 0.0019 0.0207
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :dxy 0.2627 -0.6805 0.2117 0.0763 -1.6118 0.0000 0.0686
2 B :dxy -1.5063 4.7324 -1.4925 -0.5429 7.0399 -0.0000 -0.2849
3 B :dxy 1.3258 -1.1351 0.2904 -0.0754 -0.8527 0.0000 -0.0215
4 B :fxyz -0.0019 -0.0247 -0.1134 0.0622 -0.0264 -0.0000 -0.3096
5 B :fxyz 0.0207 0.2555 0.9322 -0.6747 0.0399 0.0000 0.0373
6 B :g500 0.1261 -0.3595 0.1115 0.0327 -0.7310 -0.2887 0.1251
7 B :g500 0.1261 -0.3595 0.1115 0.0327 -0.7310 0.2887 0.1251
8 B :g500 0.1261 -0.3571 0.1253 0.0570 -0.7368 -0.0000 -0.5507
10 F :dxy 0.0036 0.0100 0.0155 0.1095 -0.0051 0.0000 0.0302
11 F :dxy 0.0121 0.0940 0.1767 1.1568 -0.0555 -0.0000 0.3878
12 F :fxyz 0.0001 -0.0025 -0.0054 0.0003 -0.0015 -0.0000 -0.0211
13 F :fxyz -0.0023 0.0040 0.0241 0.0025 0.0154 -0.0000 0.2613
14 F :g500 0.0004 -0.0013 -0.0023 -0.0243 0.0007 -0.0007 -0.0128
15 F :g500 0.0004 -0.0013 -0.0023 -0.0243 0.0007 0.0007 -0.0128
16 F :g500 0.0001 -0.0003 -0.0037 -0.0238 0.0010 -0.0000 -0.0090
Orbital 8 9 10
1 B :dxy 0.0077 0.2979 -0.1753
2 B :dxy -0.0594 5.0913 -2.1170
3 B :dxy -0.0132 -0.4847 0.1545
4 B :fxyz 1.1093 0.1388 0.3070
5 B :fxyz -0.6338 0.0096 -0.0048
6 B :g500 0.0451 -0.6579 0.2416
7 B :g500 0.0451 -0.6579 0.2416
8 B :g500 -0.2776 -0.4995 0.5657
9 F :dxy 0.0040 -0.0446 -0.1157
10 F :dxy 0.0341 -0.0134 -0.0254
11 F :dxy 0.2064 0.0429 0.1807
12 F :fxyz 0.0155 -0.0271 -0.0619
13 F :fxyz -0.1419 0.3571 0.8023
14 F :g500 0.0010 -0.0292 -0.0744
15 F :g500 0.0010 -0.0292 -0.0744
16 F :g500 0.0134 -0.0259 -0.0680
Total CPU time used in SIRIUS : 2.67 seconds
Total wall time used in SIRIUS : 0.99 seconds
Date and time (Linux) : Wed Jan 22 09:43:27 2020
Host name : nazare086.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
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 : -124.5780682226864542
Iter. 1: Coupled cluster CC2 energy : -124.5777857513423470
Iter. 2: Coupled cluster CC2 energy : -124.5828373832438700
Iter. 3: Coupled cluster CC2 energy : -124.5848066087529844
Iter. 4: Coupled cluster CC2 energy : -124.5847774461705200
Iter. 5: Coupled cluster CC2 energy : -124.5847813415901442
Iter. 6: Coupled cluster CC2 energy : -124.5848043310479198
Iter. 7: Coupled cluster CC2 energy : -124.5848072554269521
Iter. 8: Coupled cluster CC2 energy : -124.5848063910176791
Iter. 9: Coupled cluster CC2 energy : -124.5848063394243894
Iter. 10: Coupled cluster CC2 energy : -124.5848063586850429
Iter. 11: Coupled cluster CC2 energy : -124.5848063455234609
Iter. 12: Coupled cluster CC2 energy : -124.5848063553700342
CC2 energy converged to within 0.10D-07 is -124.584806355370
Final 2-norm of the CC vector function: 1.62498254D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.1530112433
Total MP2 energy: -124.5780682227
Total CC2 energy: -124.5848063554
+--------------------------------------------+
! 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.307
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3408286071 9.2744181783
2 0.3670454485 9.9878147206
3 0.3834417671 10.4339812461
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.243977748241619
@@ 1 2 -124.217760906909831
@@ 1 3 -124.201364588290659
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2744 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7843 %
Double Excitation Contribution : 3.2157 %
||T1||/||T2|| : 5.4861
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 | | 0.808216 |
| 1 1 | 2 5 | 222 | | -0.465387 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | 0.064889 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9349
Printed all single excitations greater than 0.196758
Printed all double excitations greater than 0.035865
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9878 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9973 %
Double Excitation Contribution : 3.0027 %
||T1||/||T2|| : 5.6836
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 | | 0.493822 |
| 1 1 | 2 5 | 222 | | 0.831346 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | 0.038660 |
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.071247 |
| 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | 0.048152 |
| 1 1 1 1 | 6 2 5 5 | 226 222 | 25647 | -0.037126 |
| 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | 0.038483 |
| 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | 0.038482 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.196974
Printed all double excitations greater than 0.034656
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.4340 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4002 %
Double Excitation Contribution : 6.5998 %
||T1||/||T2|| : 3.7619
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 276 | | -0.622447 |
| 2 2 | 2 1 | 277 | | 0.267061 |
| 3 3 | 1 1 | 307 | | 0.622450 |
| 3 3 | 2 1 | 308 | | -0.267053 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | 0.073630 |
| 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | -0.064744 |
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.073631 |
| 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | 0.064743 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.193288
Printed all double excitations greater than 0.051380
--------------------------
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.307
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3003764471 8.1736589098
2 0.3365932432 9.1591680636
3 0.3645155304 9.9189721476
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.284429908266603
@@ 1 2 -124.248213112153621
@@ 1 3 -124.220290824991935
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1737 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3636 %
Double Excitation Contribution (+/-): 0.1703 % / 0.4662 %
||T1||/||T2|| : 12.4950
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 | | 0.855785 |
| 1 1 | 2 5 | 222 | | -0.284716 |
| 1 1 | 3 5 | 223 | | -0.350120 |
| 1 1 | 5 5 | 225 | | -0.203855 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.020367 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | -0.017279 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.199363
Printed all double excitations greater than 0.015955
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1592 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4700 %
Double Excitation Contribution (+/-): 0.1221 % / 0.4079 %
||T1||/||T2|| : 13.6997
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 | | 0.333251 |
| 1 1 | 2 5 | 222 | | 0.897321 |
| 1 1 | 6 5 | 226 | | -0.201801 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.019931 |
| 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | -0.019116 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.199469
Printed all double excitations greater than 0.014560
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.9190 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8596 %
Double Excitation Contribution (+/-): 1.0492 % / 1.0913 %
||T1||/||T2|| : 6.7617
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 276 | | 0.626436 |
| 2 2 | 2 1 | 277 | | -0.269620 |
| 3 3 | 1 1 | 307 | | 0.626717 |
| 3 3 | 2 1 | 308 | | -0.269749 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.054303 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.197848
Printed all double excitations greater than 0.029260
*******************************************************************************
--------------------------
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.156
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2290015628 6.2314495110
2 0.3991180973 10.8605558911
3 0.4943099313 13.4508574605
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.355804792534613
@@ 2 2 -124.185688258058633
@@ 2 3 -124.090496424029226
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2314 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9456 %
Double Excitation Contribution : 3.0544 %
||T1||/||T2|| : 5.6338
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 | | 0.909905 |
| 2 1 | 2 5 | 126 | | -0.333502 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.044451 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | -0.052228 |
| 1 1 2 1 | 47 21 1 4 | 202 186 | 42012 | -0.037294 |
| 3 3 2 1 | 25 10 1 4 | 105 103 | 90751 | 0.037294 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.196922
Printed all double excitations greater than 0.034954
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8606 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6756 %
Double Excitation Contribution : 3.3244 %
||T1||/||T2|| : 5.3926
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 | | 0.354648 |
| 2 1 | 2 5 | 126 | | 0.893252 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 22 23 3 4 | 84 188 | 42346 | 0.043806 |
| 2 1 1 1 | 24 23 3 4 | 86 188 | 42348 | -0.037298 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.086157 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.061755 |
| 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | -0.049109 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.196647
Printed all double excitations greater than 0.036466
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.4509 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1105 %
Double Excitation Contribution : 6.8895 %
||T1||/||T2|| : 3.6763
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 156 | | 0.520903 |
| 1 2 | 2 1 | 157 | | -0.205720 |
| 2 1 | 1 4 | 94 | | 0.703564 |
| 2 1 | 2 4 | 95 | | -0.283554 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | -0.062333 |
| 2 1 1 1 | 17 13 3 5 | 79 233 | 52511 | -0.062129 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | -0.066178 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9493
Printed all single excitations greater than 0.192988
Printed all double excitations greater than 0.052496
*******************************************************************************
--------------------------
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.156
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1202586542 3.2724044443
2 0.3889611302 10.5841707574
3 0.4686439623 12.7524509146
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.464547701159717
@@ 2 2 -124.195845225139294
@@ 2 3 -124.116162393113285
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2724 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6749 %
Double Excitation Contribution (+/-): 0.0749 % / 0.2501 %
||T1||/||T2|| : 17.5108
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 | | 0.869470 |
| 2 1 | 2 5 | 126 | | -0.470329 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | -0.014168 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.199675
Printed all double excitations greater than 0.011403
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5842 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2830 %
Double Excitation Contribution (+/-): 0.1467 % / 0.5703 %
||T1||/||T2|| : 11.7676
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 | | 0.479005 |
| 2 1 | 2 5 | 126 | | 0.848341 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.032017 |
| 2 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | 0.018703 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.199282
Printed all double excitations greater than 0.016935
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.7525 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6589 %
Double Excitation Contribution (+/-): 0.7111 % / 1.6299 %
||T1||/||T2|| : 6.4587
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.872636 |
| 2 1 | 2 4 | 95 | | -0.412641 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | -0.035014 |
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | 0.038179 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | (-) 31617 | 0.037461 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.197645
Printed all double excitations greater than 0.030601
*******************************************************************************
--------------------------
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.172
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2290015628 6.2314495110
2 0.3991180973 10.8605558911
3 0.4943099313 13.4508574605
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.355804792534613
@@ 3 2 -124.185688258058718
@@ 3 3 -124.090496424029212
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2314 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9456 %
Double Excitation Contribution : 3.0544 %
||T1||/||T2|| : 5.6338
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 | | 0.909905 |
| 3 1 | 2 5 | 126 | | -0.333502 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.044451 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | -0.052228 |
| 1 1 3 1 | 31 21 1 4 | 202 186 | 42012 | 0.037294 |
| 3 2 2 1 | 25 10 1 4 | 105 103 | 90751 | 0.037294 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.196922
Printed all double excitations greater than 0.034954
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8606 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6756 %
Double Excitation Contribution : 3.3244 %
||T1||/||T2|| : 5.3926
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 | | 0.354648 |
| 3 1 | 2 5 | 126 | | 0.893252 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 22 23 3 4 | 84 188 | 42346 | 0.043806 |
| 3 1 1 1 | 24 23 3 4 | 86 188 | 42348 | -0.037298 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.086157 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.061755 |
| 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | -0.049109 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.196647
Printed all double excitations greater than 0.036466
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.4509 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1105 %
Double Excitation Contribution : 6.8895 %
||T1||/||T2|| : 3.6763
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 172 | | 0.520903 |
| 1 3 | 2 1 | 173 | | -0.205720 |
| 3 1 | 1 4 | 94 | | 0.703564 |
| 3 1 | 2 4 | 95 | | -0.283554 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | -0.066178 |
| 3 1 1 1 | 16 37 3 5 | 78 257 | 57934 | -0.062129 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | -0.062333 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9493
Printed all single excitations greater than 0.192988
Printed all double excitations greater than 0.052496
*******************************************************************************
--------------------------
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.172
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1202586542 3.2724044443
2 0.3889611302 10.5841707574
3 0.4686439623 12.7524509146
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.464547701159717
@@ 3 2 -124.195845225139351
@@ 3 3 -124.116162393113285
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2724 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6749 %
Double Excitation Contribution (+/-): 0.0749 % / 0.2501 %
||T1||/||T2|| : 17.5108
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 | | 0.869470 |
| 3 1 | 2 5 | 126 | | -0.470329 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | -0.014168 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.199675
Printed all double excitations greater than 0.011403
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5842 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2830 %
Double Excitation Contribution (+/-): 0.1467 % / 0.5703 %
||T1||/||T2|| : 11.7676
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 | | 0.479005 |
| 3 1 | 2 5 | 126 | | 0.848341 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.032017 |
| 3 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | 0.018703 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.199282
Printed all double excitations greater than 0.016935
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.7525 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6589 %
Double Excitation Contribution (+/-): 0.7111 % / 1.6299 %
||T1||/||T2|| : 6.4587
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.872636 |
| 3 1 | 2 4 | 95 | | -0.412641 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | 0.037461 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | 0.038179 |
| 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | 0.035014 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.197645
Printed all double excitations greater than 0.030601
*******************************************************************************
--------------------------
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.112
Start vector guessed from diagonal
... selected element no. 81
Start vector guessed from diagonal
... selected element no. 65
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3834414413 10.4339723820
2 0.3839029860 10.4465316524
3 0.5251842356 14.2909900150
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.201364914043253
@@ 4 2 -124.200903369333105
@@ 4 3 -124.059622119802711
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4340 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2801 %
Double Excitation Contribution : 7.7199 %
||T1||/||T2|| : 3.4574
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 | | 0.618708 |
| 2 3 | 2 1 | 113 | | -0.265446 |
| 3 2 | 1 1 | 81 | | 0.618708 |
| 3 2 | 2 1 | 82 | | -0.265446 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.069875 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.069875 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.076496 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.076496 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.192125
Printed all double excitations greater than 0.055569
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.4465 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8666 %
Double Excitation Contribution : 7.1334 %
||T1||/||T2|| : 3.6081
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 | | -0.620696 |
| 2 3 | 2 1 | 113 | | 0.265093 |
| 3 2 | 1 1 | 81 | | 0.620696 |
| 3 2 | 2 1 | 82 | | -0.265093 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.067293 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.067293 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.067293 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.067293 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.192735
Printed all double excitations greater than 0.053417
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.2910 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2747 %
Double Excitation Contribution : 4.7253 %
||T1||/||T2|| : 4.4903
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 | | 0.971130 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.131869 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.043528 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.043528 |
| 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | 0.074537 |
| 4 1 1 1 | 1 44 5 3 | 65 154 | 72867 | -0.058355 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.195218
Printed all double excitations greater than 0.043475
*******************************************************************************
--------------------------
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.112
Start vector guessed from diagonal
... selected element no. 81
Start vector guessed from diagonal
... selected element no. 65
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3748981084 10.2014964674
2 0.3833862032 10.4324692765
3 0.5184953777 14.1089769343
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.209908246964147
@@ 4 2 -124.201420152154498
@@ 4 3 -124.066310977648598
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2015 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6547 %
Double Excitation Contribution (+/-): 0.6585 % / 1.6868 %
||T1||/||T2|| : 6.4528
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 | | 0.633353 |
| 2 3 | 2 1 | 113 | | -0.271335 |
| 3 2 | 1 1 | 81 | | 0.633353 |
| 3 2 | 2 1 | 82 | | -0.271335 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.032572 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.032572 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.197641
Printed all double excitations greater than 0.030629
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.4325 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4134 %
Double Excitation Contribution (+/-): 0.6888 % / 1.8979 %
||T1||/||T2|| : 6.1368
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 | | -0.636174 |
| 2 3 | 2 1 | 113 | | 0.270304 |
| 3 2 | 1 1 | 81 | | 0.636174 |
| 3 2 | 2 1 | 82 | | -0.270304 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.037864 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.037864 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.197396
Printed all double excitations greater than 0.032166
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.1090 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4036 %
Double Excitation Contribution (+/-): 0.1106 % / 0.4858 %
||T1||/||T2|| : 12.9103
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 | | 0.989502 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | -0.028319 |
| 4 1 1 1 | 1 44 5 3 | 65 154 | (-) 72867 | 0.019344 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.199403
Printed all double excitations greater than 0.015445
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 : -124.5848063553700342
Iter. 1: Coupled cluster CCSD energy : -124.5779709380577600
Iter. 2: Coupled cluster CCSD energy : -124.5865710993597730
Iter. 3: Coupled cluster CCSD energy : -124.5897340994872167
Iter. 4: Coupled cluster CCSD energy : -124.5890750279738199
Iter. 5: Coupled cluster CCSD energy : -124.5891206290516919
Iter. 6: Coupled cluster CCSD energy : -124.5890916812119542
Iter. 7: Coupled cluster CCSD energy : -124.5890863498996595
Iter. 8: Coupled cluster CCSD energy : -124.5890846638237832
Iter. 9: Coupled cluster CCSD energy : -124.5890847403481843
Iter. 10: Coupled cluster CCSD energy : -124.5890842517691794
Iter. 11: Coupled cluster CCSD energy : -124.5890842506194218
CCSD energy converged to within 0.10D-07 is -124.589084250619
Final 2-norm of the CC vector function: 3.92295576D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.1530112433
Total RSTAR energy: -124.5848063554
Total CCSD energy: -124.5890842506
+--------------------------------------------+
! 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 0.3459051561 9.4125581034
2 0.3672880428 9.9944160485
3 0.3878897116 10.5550159723
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.243179094498430
@@ 1 2 -124.221796207813213
@@ 1 3 -124.201194539061248
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4126 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1803 %
Double Excitation Contribution : 4.8197 %
||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 | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.810847 |
| 1 1 | 2 5 | 222 | | -0.475294 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | 0.078427 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | -0.067226 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | -0.045043 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9466
Printed all single excitations greater than 0.195121
Printed all double excitations greater than 0.043908
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9944 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8498 %
Double Excitation Contribution : 7.1502 %
||T1||/||T2|| : 3.6036
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 | | 0.503822 |
| 1 1 | 2 5 | 222 | | 0.798774 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.088052 |
| 1 1 1 1 | 6 2 5 5 | 226 222 | 25647 | -0.053958 |
| 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | 0.100827 |
| 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | 0.100827 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9607
Printed all single excitations greater than 0.192717
Printed all double excitations greater than 0.053480
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.5550 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.6311 %
Double Excitation Contribution : 20.3689 %
||T1||/||T2|| : 1.9772
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 276 | | -0.560181 |
| 2 2 | 2 1 | 277 | | 0.244695 |
| 3 3 | 1 1 | 307 | | 0.560181 |
| 3 3 | 2 1 | 308 | | -0.244695 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 5 5 | 125 125 | 64828 | -0.179909 |
| 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | 0.189950 |
| 3 3 1 1 | 1 1 5 5 | 125 125 | 90479 | 0.179909 |
| 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | -0.189950 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9403
Printed all single excitations greater than 0.178473
Printed all double excitations greater than 0.090264
--------------------------
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 0.3065227454 8.3409081931
2 0.3430123486 9.3338408065
3 0.3740009925 10.1770847028
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.282561505257902
@@ 1 2 -124.246071902020034
@@ 1 3 -124.215083258082217
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3409 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0136 %
Double Excitation Contribution (+/-): 0.1843 % / 0.8020 %
||T1||/||T2|| : 10.0190
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 | | 0.849917 |
| 1 1 | 2 5 | 222 | | -0.301510 |
| 1 1 | 3 5 | 223 | | -0.348051 |
| 1 1 | 5 5 | 225 | | -0.205027 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.023565 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | -0.024605 |
| 1 1 1 1 | 7 1 5 5 | 227 221 | (-) 25872 | 0.021317 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.199011
Printed all double excitations greater than 0.019863
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3338 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1125 %
Double Excitation Contribution (+/-): 0.1055 % / 0.7821 %
||T1||/||T2|| : 10.5676
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 | | 0.353933 |
| 1 1 | 2 5 | 222 | | 0.891300 |
| 1 1 | 6 5 | 226 | | -0.204288 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.028552 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | -0.023935 |
| 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | -0.022302 |
| 1 1 1 1 | 7 2 5 5 | 227 222 | (-) 25873 | 0.021081 |
| 2 2 1 1 | 2 1 5 5 | 126 125 | (-) 64953 | -0.022536 |
| 3 3 1 1 | 2 1 5 5 | 126 125 | (-) 90604 | -0.022536 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.199111
Printed all double excitations greater than 0.018842
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.1771 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9798 %
Double Excitation Contribution (+/-): 0.8021 % / 1.2182 %
||T1||/||T2|| : 6.9641
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 276 | | 0.624449 |
| 2 2 | 2 1 | 277 | | -0.272342 |
| 3 3 | 1 1 | 307 | | 0.624670 |
| 3 3 | 2 1 | 308 | | -0.272439 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.035990 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.197969
Printed all double excitations greater than 0.028427
*******************************************************************************
--------------------------
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 0.2301523782 6.2627647898
2 0.4007795959 10.9057675663
3 0.5052282060 13.7479588273
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.358931872428926
@@ 2 2 -124.188304654763769
@@ 2 3 -124.083856044614635
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2628 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7504 %
Double Excitation Contribution : 5.2496 %
||T1||/||T2|| : 4.2484
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 | | 0.897759 |
| 2 1 | 2 5 | 126 | | -0.336110 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.066279 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | -0.088774 |
| 1 1 2 1 | 47 21 1 4 | 202 186 | 42012 | -0.051982 |
| 3 3 2 1 | 25 10 1 4 | 105 103 | 90751 | 0.051982 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.194680
Printed all double excitations greater than 0.045824
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9058 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9434 %
Double Excitation Contribution : 7.0566 %
||T1||/||T2|| : 3.6292
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 | | 0.349462 |
| 2 1 | 2 5 | 126 | | 0.871904 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 24 23 3 4 | 86 188 | 42348 | -0.061896 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.125785 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.122973 |
| 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | -0.081596 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9611
Printed all single excitations greater than 0.192814
Printed all double excitations greater than 0.053128
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.7480 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0250 %
Double Excitation Contribution : 9.9750 %
||T1||/||T2|| : 3.0042
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 156 | | 0.461502 |
| 1 2 | 2 1 | 157 | | -0.204788 |
| 2 1 | 1 4 | 94 | | 0.715126 |
| 2 1 | 2 4 | 95 | | -0.296239 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.086947 |
| 2 1 1 1 | 22 23 3 4 | 84 188 | 42346 | -0.077463 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.107267 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9376
Printed all single excitations greater than 0.189763
Printed all double excitations greater than 0.063166
*******************************************************************************
--------------------------
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 0.1260050957 3.4287730712
2 0.3935715327 10.7096261912
3 0.4790284259 13.0350265435
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.463079154931108
@@ 2 2 -124.195512717889599
@@ 2 3 -124.110055824763265
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4288 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4899 %
Double Excitation Contribution (+/-): 0.0748 % / 0.4353 %
||T1||/||T2|| : 13.9660
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 | | 0.868638 |
| 2 1 | 2 5 | 126 | | -0.469775 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | -0.022883 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | 0.018711 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.199489
Printed all double excitations greater than 0.014284
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7096 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7961 %
Double Excitation Contribution (+/-): 0.1475 % / 1.0564 %
||T1||/||T2|| : 9.0588
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 | | 0.478007 |
| 2 1 | 2 5 | 126 | | 0.847566 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | 0.022832 |
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.047996 |
| 2 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | 0.033572 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.198792
Printed all double excitations greater than 0.021945
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.0350 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5950 %
Double Excitation Contribution (+/-): 0.5300 % / 1.8750 %
||T1||/||T2|| : 6.3702
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.865294 |
| 2 1 | 2 4 | 95 | | -0.415764 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 11 30 2 3 | 42 140 | (+) 31456 | 0.009787 |
| 2 1 1 1 | 11 30 2 3 | 42 140 | (-) 31456 | -0.010239 |
| 2 1 1 1 | 31 30 3 3 | 93 140 | (-) 31507 | 0.007967 |
| 2 1 1 1 | 2 30 4 3 | 95 140 | (-) 31509 | 0.015751 |
| 2 1 1 1 | 5 30 4 3 | 98 140 | (-) 31512 | -0.009443 |
| 2 1 1 1 | 7 30 4 3 | 100 140 | (-) 31514 | -0.023769 |
| 2 1 1 1 | 15 30 4 3 | 108 140 | (-) 31522 | 0.009638 |
| 2 1 1 1 | 24 30 5 3 | 148 140 | (-) 31562 | 0.019047 |
| 2 1 1 1 | 25 30 5 3 | 149 140 | (-) 31563 | -0.010193 |
| 2 1 1 1 | 26 30 5 3 | 150 140 | (-) 31564 | -0.022955 |
| 2 1 1 1 | 27 30 5 3 | 151 140 | (-) 31565 | 0.009756 |
| 2 1 1 1 | 28 30 5 3 | 152 140 | (-) 31566 | -0.025034 |
| 2 1 1 1 | 31 30 5 3 | 155 140 | (-) 31569 | 0.021103 |
| 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | -0.021457 |
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | 0.024369 |
| 2 1 1 1 | 9 31 1 3 | 9 141 | (+) 31649 | 0.009947 |
| 2 1 1 1 | 9 31 1 3 | 9 141 | (-) 31649 | -0.010679 |
| 2 1 1 1 | 10 31 1 3 | 10 141 | (+) 31650 | 0.013552 |
| 2 1 1 1 | 10 31 1 3 | 10 141 | (-) 31650 | -0.016457 |
| 2 1 1 1 | 12 31 1 3 | 12 141 | (+) 31652 | 0.011145 |
| 2 1 1 1 | 12 31 1 3 | 12 141 | (-) 31652 | -0.013100 |
| 2 1 1 1 | 13 31 1 3 | 13 141 | (+) 31653 | -0.008774 |
| 2 1 1 1 | 13 31 1 3 | 13 141 | (-) 31653 | 0.010716 |
| 2 1 1 1 | 19 31 1 3 | 19 141 | (-) 31659 | -0.006804 |
| 2 1 1 1 | 2 32 2 3 | 33 142 | (-) 31899 | -0.018718 |
| 2 1 1 1 | 4 32 2 3 | 35 142 | (-) 31901 | 0.013040 |
| 2 1 1 1 | 6 32 2 3 | 37 142 | (-) 31903 | 0.012194 |
| 2 1 1 1 | 7 32 2 3 | 38 142 | (-) 31904 | 0.006578 |
| 2 1 1 1 | 9 32 2 3 | 40 142 | (-) 31906 | -0.010700 |
| 2 1 1 1 | 26 32 3 3 | 88 142 | (-) 31954 | -0.015014 |
| 2 1 1 1 | 27 32 3 3 | 89 142 | (-) 31955 | 0.009054 |
| 2 1 1 1 | 28 32 3 3 | 90 142 | (-) 31956 | 0.008164 |
| 2 1 1 1 | 31 32 3 3 | 93 142 | (-) 31959 | -0.006458 |
| 2 1 1 1 | 26 32 4 3 | 119 142 | (+) 31985 | 0.010970 |
| 2 1 1 1 | 26 32 4 3 | 119 142 | (-) 31985 | -0.013056 |
| 2 1 1 1 | 27 32 4 3 | 120 142 | (+) 31986 | -0.006655 |
| 2 1 1 1 | 27 32 4 3 | 120 142 | (-) 31986 | 0.007633 |
| 2 1 1 1 | 28 32 4 3 | 121 142 | (+) 31987 | -0.006378 |
| 2 1 1 1 | 28 32 4 3 | 121 142 | (-) 31987 | 0.007962 |
| 2 1 1 1 | 29 35 1 3 | 29 145 | (-) 32573 | -0.009206 |
| 2 1 1 1 | 3 35 2 3 | 34 145 | (-) 32578 | 0.007935 |
| 2 1 1 1 | 20 21 5 4 | 144 186 | (+) 41954 | 0.016991 |
| 2 1 1 1 | 21 21 5 4 | 145 186 | (+) 41955 | -0.011620 |
| 2 1 1 1 | 21 21 5 4 | 145 186 | (-) 41955 | -0.013019 |
| 2 1 1 1 | 22 21 5 4 | 146 186 | (+) 41956 | -0.020867 |
| 2 1 1 1 | 22 21 5 4 | 146 186 | (-) 41956 | -0.020150 |
| 2 1 1 1 | 23 21 5 4 | 147 186 | (-) 41957 | -0.016684 |
| 2 1 1 1 | 24 21 5 4 | 148 186 | (+) 41958 | -0.019329 |
| 2 1 1 1 | 24 21 5 4 | 148 186 | (-) 41958 | -0.010860 |
| 2 1 1 1 | 25 21 5 4 | 149 186 | (-) 41959 | 0.012633 |
| 2 1 1 1 | 27 21 5 4 | 151 186 | (+) 41961 | 0.011710 |
| 2 1 1 1 | 27 21 5 4 | 151 186 | (-) 41961 | 0.015139 |
| 2 1 1 1 | 28 21 5 4 | 152 186 | (-) 41962 | 0.010357 |
| 2 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | -0.008356 |
| 2 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | 0.006867 |
| 2 1 1 1 | 30 22 1 4 | 30 187 | (-) 42066 | 0.008864 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | (+) 42095 | 0.013615 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | -0.027012 |
| 2 1 1 1 | 29 22 2 4 | 60 187 | (+) 42096 | -0.006320 |
| 2 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | 0.014814 |
| 2 1 1 1 | 30 22 2 4 | 61 187 | (-) 42097 | 0.008173 |
| 2 1 1 1 | 29 23 1 4 | 29 188 | (+) 42291 | -0.014422 |
| 2 1 1 1 | 30 23 1 4 | 30 188 | (-) 42292 | 0.008978 |
| 2 1 1 1 | 31 23 1 4 | 31 188 | (+) 42293 | 0.011994 |
| 2 1 1 1 | 31 23 1 4 | 31 188 | (-) 42293 | 0.010078 |
| 2 1 1 1 | 1 23 2 4 | 32 188 | (-) 42294 | 0.010363 |
| 2 1 1 1 | 2 23 2 4 | 33 188 | (+) 42295 | 0.010957 |
| 2 1 1 1 | 3 23 2 4 | 34 188 | (-) 42296 | -0.009012 |
| 2 1 1 1 | 5 23 2 4 | 36 188 | (+) 42298 | -0.007120 |
| 2 1 1 1 | 5 23 2 4 | 36 188 | (-) 42298 | -0.007187 |
| 2 1 1 1 | 6 23 2 4 | 37 188 | (-) 42299 | -0.007876 |
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.009749 |
| 1 1 2 1 | 1 30 1 3 | 156 140 | (-) 31570 | -0.006517 |
| 1 1 2 1 | 2 30 1 3 | 157 140 | (-) 31571 | -0.006528 |
| 1 1 2 1 | 5 30 1 3 | 160 140 | (-) 31574 | -0.006392 |
| 1 1 2 1 | 8 30 1 3 | 163 140 | (-) 31577 | -0.006380 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | (-) 31617 | 0.025472 |
| 1 1 2 1 | 49 30 1 3 | 204 140 | (-) 31618 | -0.011636 |
| 1 1 2 1 | 50 30 1 3 | 205 140 | (+) 31619 | 0.012064 |
| 1 1 2 1 | 50 30 1 3 | 205 140 | (-) 31619 | -0.016558 |
| 1 1 2 1 | 52 30 1 3 | 207 140 | (+) 31621 | 0.010806 |
| 1 1 2 1 | 52 30 1 3 | 207 140 | (-) 31621 | -0.012966 |
| 1 1 2 1 | 53 30 1 3 | 208 140 | (+) 31622 | -0.009432 |
| 1 1 2 1 | 53 30 1 3 | 208 140 | (-) 31622 | 0.010950 |
| 1 1 2 1 | 51 31 1 3 | 206 141 | (-) 31846 | -0.007318 |
| 1 1 2 1 | 54 31 1 3 | 209 141 | (-) 31849 | 0.006603 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | -0.023679 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | 0.019006 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | 0.014316 |
| 1 1 2 1 | 51 21 1 4 | 206 186 | (-) 42016 | -0.011339 |
| 1 1 2 1 | 15 23 1 4 | 170 188 | (+) 42432 | -0.006553 |
| 1 1 2 1 | 15 23 1 4 | 170 188 | (-) 42432 | 0.010910 |
| 4 1 3 1 | 4 30 1 3 | 214 140 | (-) 31628 | -0.006801 |
| 4 1 3 1 | 1 31 1 3 | 211 141 | (-) 31851 | 0.012957 |
| 4 3 1 1 | 7 16 3 3 | 39 78 | (-) 87135 | -0.016684 |
| 4 3 1 1 | 8 16 3 3 | 40 78 | (-) 87136 | 0.010363 |
| 4 3 1 1 | 10 10 5 4 | 74 103 | (-) 90720 | 0.009756 |
| 4 3 1 1 | 16 12 1 4 | 16 105 | (-) 90946 | 0.006517 |
| 2 3 3 1 | 12 17 1 3 | 123 79 | (-) 87361 | -0.010357 |
| 2 3 3 1 | 13 17 1 3 | 124 79 | (-) 87362 | 0.007876 |
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.019806 |
| 4 1 1 3 | 14 7 5 1 | 78 178 | (-) 101374 | 0.012002 |
| 4 1 1 3 | 3 9 2 1 | 19 180 | (-) 101599 | 0.008385 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.197580
Printed all double excitations greater than 0.006203
*******************************************************************************
--------------------------
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 0.2301523782 6.2627647898
2 0.4007795959 10.9057675663
3 0.5052282060 13.7479588273
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.358931872428926
@@ 3 2 -124.188304654763684
@@ 3 3 -124.083856044614635
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2628 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7504 %
Double Excitation Contribution : 5.2496 %
||T1||/||T2|| : 4.2484
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 | | 0.897759 |
| 3 1 | 2 5 | 126 | | -0.336110 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.066279 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | -0.088774 |
| 1 1 3 1 | 31 21 1 4 | 202 186 | 42012 | 0.051982 |
| 3 2 2 1 | 25 10 1 4 | 105 103 | 90751 | 0.051982 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.194680
Printed all double excitations greater than 0.045824
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9058 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9434 %
Double Excitation Contribution : 7.0566 %
||T1||/||T2|| : 3.6292
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 | | 0.349462 |
| 3 1 | 2 5 | 126 | | 0.871904 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 24 23 3 4 | 86 188 | 42348 | -0.061896 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.125785 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.122973 |
| 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | -0.081596 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9611
Printed all single excitations greater than 0.192814
Printed all double excitations greater than 0.053128
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.7480 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0250 %
Double Excitation Contribution : 9.9750 %
||T1||/||T2|| : 3.0042
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 172 | | 0.461502 |
| 1 3 | 2 1 | 173 | | -0.204788 |
| 3 1 | 1 4 | 94 | | 0.715126 |
| 3 1 | 2 4 | 95 | | -0.296239 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.086947 |
| 3 1 1 1 | 22 23 3 4 | 84 188 | 42346 | -0.077463 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.107267 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9376
Printed all single excitations greater than 0.189763
Printed all double excitations greater than 0.063166
*******************************************************************************
--------------------------
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 0.1260050957 3.4287730712
2 0.3935715327 10.7096261912
3 0.4790284259 13.0350265435
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.463079154931108
@@ 3 2 -124.195512717889528
@@ 3 3 -124.110055824763265
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4288 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4899 %
Double Excitation Contribution (+/-): 0.0748 % / 0.4353 %
||T1||/||T2|| : 13.9660
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 | | 0.868638 |
| 3 1 | 2 5 | 126 | | -0.469775 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | -0.022883 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | 0.018711 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.199489
Printed all double excitations greater than 0.014284
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7096 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7961 %
Double Excitation Contribution (+/-): 0.1475 % / 1.0564 %
||T1||/||T2|| : 9.0588
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 | | 0.478007 |
| 3 1 | 2 5 | 126 | | 0.847566 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | 0.022832 |
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.047996 |
| 3 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | 0.033572 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.198792
Printed all double excitations greater than 0.021945
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.0350 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5950 %
Double Excitation Contribution (+/-): 0.5300 % / 1.8750 %
||T1||/||T2|| : 6.3702
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.865294 |
| 3 1 | 2 4 | 95 | | -0.415764 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 30 2 3 | 42 140 | (+) 31456 | 0.009787 |
| 3 1 1 1 | 11 30 2 3 | 42 140 | (-) 31456 | -0.010239 |
| 3 1 1 1 | 31 30 3 3 | 93 140 | (-) 31507 | 0.007967 |
| 3 1 1 1 | 2 30 4 3 | 95 140 | (-) 31509 | 0.015751 |
| 3 1 1 1 | 5 30 4 3 | 98 140 | (-) 31512 | -0.009443 |
| 3 1 1 1 | 7 30 4 3 | 100 140 | (-) 31514 | -0.023769 |
| 3 1 1 1 | 15 30 4 3 | 108 140 | (-) 31522 | 0.009638 |
| 3 1 1 1 | 24 30 5 3 | 148 140 | (-) 31562 | 0.019047 |
| 3 1 1 1 | 25 30 5 3 | 149 140 | (-) 31563 | -0.010193 |
| 3 1 1 1 | 26 30 5 3 | 150 140 | (-) 31564 | -0.022955 |
| 3 1 1 1 | 27 30 5 3 | 151 140 | (-) 31565 | -0.009756 |
| 3 1 1 1 | 28 30 5 3 | 152 140 | (-) 31566 | -0.025034 |
| 3 1 1 1 | 31 30 5 3 | 155 140 | (-) 31569 | 0.021103 |
| 3 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | 0.025472 |
| 3 1 1 1 | 9 31 1 3 | 9 141 | (-) 31649 | -0.011636 |
| 3 1 1 1 | 10 31 1 3 | 10 141 | (+) 31650 | 0.012064 |
| 3 1 1 1 | 10 31 1 3 | 10 141 | (-) 31650 | -0.016558 |
| 3 1 1 1 | 12 31 1 3 | 12 141 | (+) 31652 | 0.010806 |
| 3 1 1 1 | 12 31 1 3 | 12 141 | (-) 31652 | -0.012966 |
| 3 1 1 1 | 13 31 1 3 | 13 141 | (+) 31653 | -0.009432 |
| 3 1 1 1 | 13 31 1 3 | 13 141 | (-) 31653 | 0.010950 |
| 3 1 1 1 | 19 31 1 3 | 19 141 | (-) 31659 | -0.006801 |
| 3 1 1 1 | 2 32 2 3 | 33 142 | (-) 31899 | -0.018718 |
| 3 1 1 1 | 4 32 2 3 | 35 142 | (-) 31901 | 0.013040 |
| 3 1 1 1 | 6 32 2 3 | 37 142 | (-) 31903 | 0.012194 |
| 3 1 1 1 | 7 32 2 3 | 38 142 | (-) 31904 | 0.006578 |
| 3 1 1 1 | 9 32 2 3 | 40 142 | (-) 31906 | -0.010700 |
| 3 1 1 1 | 26 32 3 3 | 88 142 | (-) 31954 | -0.013056 |
| 3 1 1 1 | 27 32 3 3 | 89 142 | (-) 31955 | 0.007633 |
| 3 1 1 1 | 28 32 3 3 | 90 142 | (-) 31956 | 0.007962 |
| 3 1 1 1 | 26 32 4 3 | 119 142 | (-) 31985 | -0.015014 |
| 3 1 1 1 | 27 32 4 3 | 120 142 | (-) 31986 | 0.009054 |
| 3 1 1 1 | 28 32 4 3 | 121 142 | (-) 31987 | 0.008164 |
| 3 1 1 1 | 31 32 4 3 | 124 142 | (-) 31990 | -0.006458 |
| 3 1 1 1 | 29 35 1 3 | 29 145 | (-) 32573 | -0.009206 |
| 3 1 1 1 | 3 35 2 3 | 34 145 | (-) 32578 | 0.007935 |
| 3 1 1 1 | 20 21 5 4 | 144 186 | (+) 41954 | 0.016991 |
| 3 1 1 1 | 21 21 5 4 | 145 186 | (+) 41955 | -0.011620 |
| 3 1 1 1 | 21 21 5 4 | 145 186 | (-) 41955 | -0.013019 |
| 3 1 1 1 | 22 21 5 4 | 146 186 | (+) 41956 | -0.020867 |
| 3 1 1 1 | 22 21 5 4 | 146 186 | (-) 41956 | -0.020150 |
| 3 1 1 1 | 23 21 5 4 | 147 186 | (-) 41957 | 0.016684 |
| 3 1 1 1 | 24 21 5 4 | 148 186 | (+) 41958 | -0.019329 |
| 3 1 1 1 | 24 21 5 4 | 148 186 | (-) 41958 | -0.010860 |
| 3 1 1 1 | 25 21 5 4 | 149 186 | (-) 41959 | 0.012633 |
| 3 1 1 1 | 27 21 5 4 | 151 186 | (+) 41961 | 0.011710 |
| 3 1 1 1 | 27 21 5 4 | 151 186 | (-) 41961 | 0.015139 |
| 3 1 1 1 | 28 21 5 4 | 152 186 | (-) 41962 | -0.010357 |
| 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | -0.027012 |
| 3 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | 0.014814 |
| 3 1 1 1 | 30 22 1 4 | 30 187 | (-) 42066 | 0.008173 |
| 3 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | -0.008356 |
| 3 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | 0.006867 |
| 3 1 1 1 | 30 22 2 4 | 61 187 | (-) 42097 | 0.008864 |
| 3 1 1 1 | 29 23 1 4 | 29 188 | (+) 42291 | -0.014422 |
| 3 1 1 1 | 30 23 1 4 | 30 188 | (-) 42292 | 0.008978 |
| 3 1 1 1 | 31 23 1 4 | 31 188 | (+) 42293 | 0.011994 |
| 3 1 1 1 | 31 23 1 4 | 31 188 | (-) 42293 | 0.010078 |
| 3 1 1 1 | 1 23 2 4 | 32 188 | (-) 42294 | -0.010363 |
| 3 1 1 1 | 2 23 2 4 | 33 188 | (+) 42295 | 0.010957 |
| 3 1 1 1 | 3 23 2 4 | 34 188 | (-) 42296 | -0.009012 |
| 3 1 1 1 | 5 23 2 4 | 36 188 | (+) 42298 | -0.007120 |
| 3 1 1 1 | 5 23 2 4 | 36 188 | (-) 42298 | -0.007187 |
| 3 1 1 1 | 6 23 2 4 | 37 188 | (-) 42299 | 0.007876 |
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.009749 |
| 3 1 1 1 | 15 23 5 4 | 139 188 | (-) 42401 | 0.010910 |
| 4 1 2 1 | 1 30 1 3 | 156 140 | (-) 31570 | 0.006517 |
| 4 1 2 1 | 2 30 1 3 | 157 140 | (-) 31571 | -0.006528 |
| 4 1 2 1 | 5 30 1 3 | 160 140 | (-) 31574 | -0.006392 |
| 4 1 2 1 | 8 30 1 3 | 163 140 | (-) 31577 | -0.006380 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | 0.024369 |
| 1 1 3 1 | 33 30 1 3 | 204 140 | (-) 31618 | -0.010679 |
| 1 1 3 1 | 34 30 1 3 | 205 140 | (-) 31619 | -0.016457 |
| 1 1 3 1 | 36 30 1 3 | 207 140 | (-) 31621 | -0.013100 |
| 1 1 3 1 | 37 30 1 3 | 208 140 | (-) 31622 | 0.010716 |
| 1 1 3 1 | 43 30 1 3 | 214 140 | (-) 31628 | -0.006804 |
| 1 1 3 1 | 35 31 1 3 | 206 141 | (-) 31846 | -0.007318 |
| 1 1 3 1 | 38 31 1 3 | 209 141 | (-) 31849 | 0.006603 |
| 1 1 3 1 | 40 31 1 3 | 211 141 | (-) 31851 | 0.012957 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | -0.023679 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | 0.019006 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | 0.014316 |
| 1 1 3 1 | 35 21 1 4 | 206 186 | (-) 42016 | -0.011339 |
| 4 2 1 1 | 7 16 3 3 | 39 78 | (-) 87135 | -0.016684 |
| 4 2 1 1 | 8 16 3 3 | 40 78 | (-) 87136 | 0.010363 |
| 4 2 1 1 | 10 10 5 4 | 74 103 | (-) 90720 | 0.009756 |
| 4 2 1 1 | 16 12 1 4 | 16 105 | (-) 90946 | 0.006517 |
| 4 2 1 1 | 2 5 1 5 | 2 129 | (+) 94340 | -0.011145 |
| 4 2 1 1 | 3 5 1 5 | 3 129 | (+) 94341 | 0.008774 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | (+) 94367 | -0.013615 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.019806 |
| 4 2 1 1 | 14 5 2 5 | 30 129 | (+) 94368 | 0.006320 |
| 4 2 1 1 | 14 5 2 5 | 30 129 | (-) 94368 | 0.012002 |
| 3 2 2 1 | 2 6 1 5 | 82 130 | (+) 94562 | -0.010970 |
| 3 2 2 1 | 3 6 1 5 | 83 130 | (+) 94563 | 0.006655 |
| 3 2 2 1 | 4 6 1 5 | 84 130 | (+) 94564 | 0.006378 |
| 2 2 3 1 | 12 17 1 3 | 123 79 | (-) 87361 | -0.010357 |
| 2 2 3 1 | 13 17 1 3 | 124 79 | (-) 87362 | 0.007876 |
| 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | 0.021457 |
| 2 2 3 1 | 30 4 1 5 | 141 128 | (+) 94337 | -0.009947 |
| 2 2 3 1 | 31 4 1 5 | 142 128 | (+) 94338 | -0.013552 |
| 2 2 3 1 | 2 6 1 5 | 113 130 | (+) 94593 | 0.006553 |
| 2 2 3 1 | 2 6 1 5 | 113 130 | (-) 94593 | 0.008385 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.197580
Printed all double excitations greater than 0.006203
*******************************************************************************
--------------------------
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 0.3878890890 10.5549990328
2 0.3986333891 10.8473663104
3 0.4350802813 11.8391366960
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.201195161575455
@@ 4 2 -124.190450861494142
@@ 4 3 -124.154003969342995
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5550 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 74.1740 %
Double Excitation Contribution : 25.8260 %
||T1||/||T2|| : 1.6947
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 | | 0.540652 |
| 2 3 | 2 1 | 113 | | -0.236154 |
| 3 2 | 1 1 | 81 | | 0.540652 |
| 3 2 | 2 1 | 82 | | -0.236154 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.347240 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.183318 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.183318 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9402
Printed all single excitations greater than 0.172249
Printed all double excitations greater than 0.101639
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8474 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4437 %
Double Excitation Contribution : 6.5563 %
||T1||/||T2|| : 3.7753
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 | | -0.619988 |
| 2 3 | 2 1 | 113 | | 0.267174 |
| 3 2 | 1 1 | 81 | | 0.619988 |
| 3 2 | 2 1 | 82 | | -0.267174 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.011426 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.011426 |
| 4 2 2 1 | 15 1 1 3 | 170 63 | 14182 | 0.011606 |
| 4 2 2 1 | 4 1 1 5 | 159 125 | 28183 | 0.024678 |
| 4 2 2 1 | 9 1 1 5 | 164 125 | 28188 | -0.014500 |
| 4 2 2 1 | 4 2 1 5 | 159 126 | 28409 | -0.014573 |
| 4 2 2 1 | 9 2 1 5 | 164 126 | 28414 | 0.010657 |
| 1 2 3 1 | 43 1 1 3 | 214 63 | 14226 | 0.011606 |
| 1 2 3 1 | 40 1 1 5 | 211 125 | 28235 | -0.024678 |
| 1 2 3 1 | 41 1 1 5 | 212 125 | 28236 | -0.014500 |
| 1 2 3 1 | 40 2 1 5 | 211 126 | 28461 | 0.014573 |
| 1 2 3 1 | 41 2 1 5 | 212 126 | 28462 | 0.010657 |
| 3 1 1 2 | 1 1 5 1 | 125 156 | 35155 | 0.024678 |
| 3 1 1 2 | 2 1 5 1 | 126 156 | 35156 | -0.014573 |
| 3 1 1 2 | 1 2 5 1 | 125 157 | 35381 | 0.014500 |
| 3 1 1 2 | 2 2 5 1 | 126 157 | 35382 | -0.010657 |
| 3 1 1 2 | 1 4 3 1 | 63 159 | 35771 | -0.011606 |
| 3 1 1 2 | 1 20 5 1 | 125 175 | 39449 | 0.024678 |
| 3 1 1 2 | 2 20 5 1 | 126 175 | 39450 | -0.014573 |
| 3 1 1 2 | 1 25 5 1 | 125 180 | 40579 | -0.014500 |
| 3 1 1 2 | 2 25 5 1 | 126 180 | 40580 | 0.010657 |
| 3 1 1 2 | 1 31 3 1 | 63 186 | 41873 | 0.011606 |
| 4 1 1 1 | 7 45 1 3 | 7 155 | 72951 | -0.016598 |
| 4 1 1 1 | 13 47 2 3 | 29 157 | 73257 | 0.010294 |
| 4 1 1 1 | 12 47 4 3 | 60 157 | 73288 | -0.010294 |
| 4 1 1 1 | 6 27 1 4 | 6 192 | 78204 | -0.023418 |
| 4 1 1 1 | 9 27 1 4 | 9 192 | 78207 | 0.014856 |
| 4 1 1 1 | 11 27 1 4 | 11 192 | 78209 | 0.032093 |
| 4 1 1 1 | 3 27 2 4 | 19 192 | 78217 | -0.010999 |
| 4 1 1 1 | 11 27 4 4 | 59 192 | 78257 | -0.031425 |
| 4 1 1 1 | 12 27 4 4 | 60 192 | 78258 | 0.013209 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | 0.030583 |
| 4 1 1 1 | 14 27 4 4 | 62 192 | 78260 | 0.016598 |
| 4 1 1 1 | 15 27 4 4 | 63 192 | 78261 | 0.035136 |
| 4 1 1 1 | 2 27 5 4 | 66 192 | 78264 | -0.025119 |
| 4 1 1 1 | 3 27 5 4 | 67 192 | 78265 | -0.010294 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.049305 |
| 4 1 1 1 | 4 28 1 4 | 4 193 | 78344 | 0.022832 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | 78345 | 0.027876 |
| 4 1 1 1 | 7 28 1 4 | 7 193 | 78347 | 0.022555 |
| 4 1 1 1 | 8 28 1 4 | 8 193 | 78348 | -0.017979 |
| 4 1 1 1 | 14 29 4 4 | 62 194 | 78544 | -0.010682 |
| 4 1 1 1 | 16 29 4 4 | 64 194 | 78546 | -0.016326 |
| 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | 0.022092 |
| 4 1 1 1 | 10 30 2 4 | 26 195 | 78650 | -0.012528 |
| 4 1 1 1 | 11 30 2 4 | 27 195 | 78651 | -0.013866 |
| 4 1 1 1 | 13 30 2 4 | 29 195 | 78653 | -0.011027 |
| 4 1 1 1 | 8 30 4 4 | 56 195 | 78680 | 0.021916 |
| 4 1 1 1 | 9 30 4 4 | 57 195 | 78681 | -0.012528 |
| 4 1 1 1 | 10 30 4 4 | 58 195 | 78682 | -0.011557 |
| 4 1 1 1 | 12 34 5 4 | 76 199 | 79268 | 0.012456 |
| 4 1 1 1 | 2 45 3 5 | 34 265 | 88598 | -0.019517 |
| 4 1 1 1 | 7 45 3 5 | 39 265 | 88603 | -0.011777 |
| 4 1 1 1 | 1 46 1 5 | 1 266 | 88707 | 0.016598 |
| 4 1 1 1 | 2 46 1 5 | 2 266 | 88708 | -0.035136 |
| 4 1 1 1 | 5 46 1 5 | 5 266 | 88711 | 0.025119 |
| 4 1 1 1 | 6 46 1 5 | 6 266 | 88712 | -0.010294 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.049305 |
| 4 1 1 1 | 6 46 4 5 | 54 266 | 88760 | -0.022832 |
| 4 1 1 1 | 7 46 4 5 | 55 266 | 88761 | -0.027876 |
| 4 1 1 1 | 9 46 4 5 | 57 266 | 88763 | -0.022555 |
| 4 1 1 1 | 10 46 4 5 | 58 266 | 88764 | 0.017979 |
| 4 1 1 1 | 1 48 1 5 | 1 268 | 88991 | 0.010682 |
| 4 1 1 1 | 3 48 1 5 | 3 268 | 88993 | 0.016326 |
| 4 1 1 1 | 3 48 4 5 | 51 268 | 89041 | -0.027570 |
| 4 1 1 1 | 5 48 4 5 | 53 268 | 89043 | 0.015104 |
| 4 1 1 1 | 7 48 4 5 | 55 268 | 89045 | 0.014939 |
| 4 1 1 1 | 8 48 4 5 | 56 268 | 89046 | 0.012924 |
| 4 1 1 1 | 10 48 4 5 | 58 268 | 89048 | -0.010943 |
| 4 1 1 1 | 15 53 1 5 | 15 273 | 89715 | -0.012456 |
| 4 1 1 1 | 4 53 2 5 | 20 273 | 89720 | 0.011683 |
| 3 1 2 1 | 15 26 1 4 | 95 191 | 78151 | 0.019517 |
| 3 1 2 1 | 20 26 1 4 | 100 191 | 78156 | 0.011777 |
| 3 1 2 1 | 1 34 1 4 | 81 199 | 79273 | -0.011683 |
| 3 1 2 1 | 7 45 1 5 | 87 265 | 88651 | 0.023418 |
| 3 1 2 1 | 10 45 1 5 | 90 265 | 88654 | -0.014856 |
| 3 1 2 1 | 12 45 1 5 | 92 265 | 88656 | -0.032093 |
| 3 1 2 1 | 20 45 1 5 | 100 265 | 88664 | 0.010999 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.049305 |
| 3 1 2 1 | 5 46 1 5 | 85 266 | 88791 | -0.022657 |
| 3 1 2 1 | 6 46 1 5 | 86 266 | 88792 | -0.033209 |
| 3 1 2 1 | 8 46 1 5 | 88 266 | 88794 | -0.029845 |
| 3 1 2 1 | 9 46 1 5 | 89 266 | 88795 | 0.021336 |
| 3 1 2 1 | 13 46 1 5 | 93 266 | 88799 | 0.011850 |
| 3 1 2 1 | 14 46 1 5 | 94 266 | 88800 | 0.011676 |
| 3 1 2 1 | 26 48 1 5 | 106 268 | 89096 | -0.021916 |
| 3 1 2 1 | 27 48 1 5 | 107 268 | 89097 | 0.012528 |
| 3 1 2 1 | 28 48 1 5 | 108 268 | 89098 | 0.011557 |
| 2 1 3 1 | 7 44 1 3 | 118 154 | 72920 | 0.016598 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.049305 |
| 2 1 3 1 | 4 27 1 4 | 115 192 | 78313 | 0.022657 |
| 2 1 3 1 | 5 27 1 4 | 116 192 | 78314 | 0.033209 |
| 2 1 3 1 | 7 27 1 4 | 118 192 | 78316 | 0.029845 |
| 2 1 3 1 | 8 27 1 4 | 119 192 | 78317 | -0.021336 |
| 2 1 3 1 | 12 27 1 4 | 123 192 | 78321 | -0.011850 |
| 2 1 3 1 | 13 27 1 4 | 124 192 | 78322 | -0.011676 |
| 2 1 3 1 | 1 29 1 4 | 112 194 | 78594 | 0.027570 |
| 2 1 3 1 | 3 29 1 4 | 114 194 | 78596 | -0.015104 |
| 2 1 3 1 | 5 29 1 4 | 116 194 | 78598 | -0.014939 |
| 2 1 3 1 | 6 29 1 4 | 117 194 | 78599 | -0.012924 |
| 2 1 3 1 | 8 29 1 4 | 119 194 | 78601 | 0.010943 |
| 2 1 3 1 | 29 45 1 5 | 140 265 | 88704 | 0.031425 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | 88705 | -0.013209 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | -0.030583 |
| 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | -0.022092 |
| 2 1 3 1 | 27 48 1 5 | 138 268 | 89128 | 0.012528 |
| 2 1 3 1 | 28 48 1 5 | 139 268 | 89129 | 0.013866 |
| 2 1 3 1 | 30 48 1 5 | 141 268 | 89131 | 0.011027 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.193333
Printed all double excitations greater than 0.010242
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.8391 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 36.6566 %
Double Excitation Contribution : 63.3434 %
||T1||/||T2|| : 0.7607
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 | | 0.284513 |
| 3 2 | 1 1 | 81 | | 0.284513 |
| 4 1 | 1 5 | 65 | | -0.401728 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.612478 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.315904 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.315904 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9476
Printed all single excitations greater than 0.121089
Printed all double excitations greater than 0.159177
*******************************************************************************
--------------------------
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 0.3849645043 10.4754170349
2 0.3870863228 10.5331546529
3 0.4317505782 11.7485308671
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.204119746276959
@@ 4 2 -124.201997927790785
@@ 4 3 -124.157333672390706
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4754 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.0823 %
Double Excitation Contribution (+/-): 0.6676 % / 10.2500 %
||T1||/||T2|| : 2.8565
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 | | -0.604983 |
| 2 3 | 2 1 | 113 | | 0.262373 |
| 3 2 | 1 1 | 81 | | 0.604983 |
| 3 2 | 2 1 | 82 | | -0.262373 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.222684 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.121350 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.121350 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.188767
Printed all double excitations greater than 0.066084
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5332 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8517 %
Double Excitation Contribution (+/-): 0.5566 % / 1.5917 %
||T1||/||T2|| : 6.7490
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 | | 0.630487 |
| 2 3 | 2 1 | 113 | | -0.273315 |
| 3 2 | 1 1 | 81 | | 0.630487 |
| 3 2 | 2 1 | 82 | | -0.273315 |
+-----------------------------------------------------------------------------+
| 4 2 2 1 | 2 1 1 5 | 157 125 | (-) 28181 | -0.006925 |
| 4 2 2 1 | 3 1 1 5 | 158 125 | (-) 28182 | -0.009161 |
| 4 2 2 1 | 4 1 1 5 | 159 125 | (-) 28183 | 0.011797 |
| 4 2 2 1 | 9 1 1 5 | 164 125 | (-) 28188 | -0.006979 |
| 4 2 2 1 | 4 2 1 5 | 159 126 | (-) 28409 | -0.007012 |
| 1 2 3 1 | 43 1 1 3 | 214 63 | (-) 14226 | -0.005871 |
| 1 2 3 1 | 40 1 1 5 | 211 125 | (-) 28235 | 0.012261 |
| 1 2 3 1 | 41 1 1 5 | 212 125 | (-) 28236 | 0.007361 |
| 1 2 3 1 | 40 2 1 5 | 211 126 | (-) 28461 | -0.007171 |
| 3 1 1 2 | 1 1 5 1 | 125 156 | (-) 35155 | -0.012261 |
| 3 1 1 2 | 2 1 5 1 | 126 156 | (-) 35156 | 0.007171 |
| 3 1 1 2 | 1 2 5 1 | 125 157 | (-) 35381 | -0.007361 |
| 3 1 1 2 | 1 4 3 1 | 63 159 | (-) 35771 | 0.005871 |
| 3 1 1 2 | 1 18 5 1 | 125 173 | (-) 38997 | 0.006925 |
| 3 1 1 2 | 1 19 5 1 | 125 174 | (-) 39223 | 0.009161 |
| 3 1 1 2 | 1 20 5 1 | 125 175 | (-) 39449 | 0.011797 |
| 3 1 1 2 | 2 20 5 1 | 126 175 | (-) 39450 | -0.007012 |
| 3 1 1 2 | 1 25 5 1 | 125 180 | (-) 40579 | -0.006979 |
| 4 1 1 1 | 6 27 1 4 | 6 192 | (+) 78204 | -0.008398 |
| 4 1 1 1 | 6 27 1 4 | 6 192 | (-) 78204 | 0.012121 |
| 4 1 1 1 | 9 27 1 4 | 9 192 | (-) 78207 | -0.007723 |
| 4 1 1 1 | 11 27 1 4 | 11 192 | (+) 78209 | 0.012911 |
| 4 1 1 1 | 11 27 1 4 | 11 192 | (-) 78209 | -0.016586 |
| 4 1 1 1 | 11 27 4 4 | 59 192 | (+) 78257 | -0.014882 |
| 4 1 1 1 | 11 27 4 4 | 59 192 | (-) 78257 | 0.016334 |
| 4 1 1 1 | 12 27 4 4 | 60 192 | (+) 78258 | 0.009773 |
| 4 1 1 1 | 12 27 4 4 | 60 192 | (-) 78258 | -0.006726 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | 0.019998 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | -0.015781 |
| 4 1 1 1 | 14 27 4 4 | 62 192 | (-) 78260 | -0.008120 |
| 4 1 1 1 | 15 27 4 4 | 63 192 | (+) 78261 | 0.016738 |
| 4 1 1 1 | 15 27 4 4 | 63 192 | (-) 78261 | -0.018040 |
| 4 1 1 1 | 2 27 5 4 | 66 192 | (+) 78264 | -0.012618 |
| 4 1 1 1 | 2 27 5 4 | 66 192 | (-) 78264 | 0.012936 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.019350 |
| 4 1 1 1 | 4 28 1 4 | 4 193 | (-) 78344 | -0.009347 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | (+) 78345 | 0.009181 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | (-) 78345 | -0.013290 |
| 4 1 1 1 | 7 28 1 4 | 7 193 | (+) 78347 | 0.008512 |
| 4 1 1 1 | 7 28 1 4 | 7 193 | (-) 78347 | -0.011225 |
| 4 1 1 1 | 8 28 1 4 | 8 193 | (+) 78348 | -0.007080 |
| 4 1 1 1 | 8 28 1 4 | 8 193 | (-) 78348 | 0.008728 |
| 4 1 1 1 | 16 29 4 4 | 64 194 | (+) 78546 | -0.006185 |
| 4 1 1 1 | 16 29 4 4 | 64 194 | (-) 78546 | 0.008536 |
| 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | -0.010465 |
| 4 1 1 1 | 11 30 2 4 | 27 195 | (-) 78651 | 0.006863 |
| 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | -0.009037 |
| 4 1 1 1 | 12 34 5 4 | 76 199 | (-) 79268 | -0.006412 |
| 4 1 1 1 | 2 45 3 5 | 34 265 | (+) 88598 | 0.006116 |
| 4 1 1 1 | 2 45 3 5 | 34 265 | (-) 88598 | -0.010022 |
| 4 1 1 1 | 7 45 3 5 | 39 265 | (-) 88603 | -0.006040 |
| 4 1 1 1 | 1 46 1 5 | 1 266 | (-) 88707 | 0.008120 |
| 4 1 1 1 | 2 46 1 5 | 2 266 | (+) 88708 | 0.016738 |
| 4 1 1 1 | 2 46 1 5 | 2 266 | (-) 88708 | -0.018040 |
| 4 1 1 1 | 5 46 1 5 | 5 266 | (+) 88711 | -0.012618 |
| 4 1 1 1 | 5 46 1 5 | 5 266 | (-) 88711 | 0.012936 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.019350 |
| 4 1 1 1 | 6 46 4 5 | 54 266 | (-) 88760 | -0.009347 |
| 4 1 1 1 | 7 46 4 5 | 55 266 | (-) 88761 | -0.013290 |
| 4 1 1 1 | 9 46 4 5 | 57 266 | (-) 88763 | -0.011225 |
| 4 1 1 1 | 10 46 4 5 | 58 266 | (-) 88764 | 0.008728 |
| 4 1 1 1 | 3 48 1 5 | 3 268 | (+) 88993 | -0.006185 |
| 4 1 1 1 | 3 48 1 5 | 3 268 | (-) 88993 | 0.008536 |
| 4 1 1 1 | 3 48 4 5 | 51 268 | (+) 89041 | 0.011238 |
| 4 1 1 1 | 3 48 4 5 | 51 268 | (-) 89041 | -0.014267 |
| 4 1 1 1 | 5 48 4 5 | 53 268 | (+) 89043 | -0.010178 |
| 4 1 1 1 | 5 48 4 5 | 53 268 | (-) 89043 | 0.007914 |
| 4 1 1 1 | 7 48 4 5 | 55 268 | (+) 89045 | -0.007675 |
| 4 1 1 1 | 7 48 4 5 | 55 268 | (-) 89045 | 0.007798 |
| 4 1 1 1 | 8 48 4 5 | 56 268 | (-) 89046 | 0.006525 |
| 4 1 1 1 | 10 48 4 5 | 58 268 | (+) 89048 | 0.006092 |
| 4 1 1 1 | 1 51 2 5 | 17 271 | (+) 89433 | -0.009181 |
| 4 1 1 1 | 15 53 1 5 | 15 273 | (-) 89715 | -0.006412 |
| 4 1 1 1 | 4 53 2 5 | 20 273 | (-) 89720 | 0.005932 |
| 3 1 2 1 | 15 26 1 4 | 95 191 | (+) 78151 | 0.006116 |
| 3 1 2 1 | 15 26 1 4 | 95 191 | (-) 78151 | -0.010022 |
| 3 1 2 1 | 20 26 1 4 | 100 191 | (-) 78156 | -0.006040 |
| 3 1 2 1 | 1 34 1 4 | 81 199 | (-) 79273 | 0.005932 |
| 3 1 2 1 | 7 45 1 5 | 87 265 | (+) 88651 | -0.008398 |
| 3 1 2 1 | 7 45 1 5 | 87 265 | (-) 88651 | 0.012121 |
| 3 1 2 1 | 10 45 1 5 | 90 265 | (-) 88654 | -0.007723 |
| 3 1 2 1 | 12 45 1 5 | 92 265 | (+) 88656 | 0.012911 |
| 3 1 2 1 | 12 45 1 5 | 92 265 | (-) 88656 | -0.016586 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.024056 |
| 3 1 2 1 | 5 46 1 5 | 85 266 | (-) 88791 | -0.010723 |
| 3 1 2 1 | 6 46 1 5 | 86 266 | (-) 88792 | -0.016650 |
| 3 1 2 1 | 8 46 1 5 | 88 266 | (-) 88794 | -0.015405 |
| 3 1 2 1 | 9 46 1 5 | 89 266 | (-) 88795 | 0.010829 |
| 3 1 2 1 | 13 46 1 5 | 93 266 | (-) 88799 | 0.006124 |
| 3 1 2 1 | 14 46 1 5 | 94 266 | (-) 88800 | 0.006059 |
| 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | -0.009037 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.024056 |
| 2 1 3 1 | 4 27 1 4 | 115 192 | (-) 78313 | -0.010723 |
| 2 1 3 1 | 5 27 1 4 | 116 192 | (-) 78314 | -0.016650 |
| 2 1 3 1 | 7 27 1 4 | 118 192 | (-) 78316 | -0.015405 |
| 2 1 3 1 | 8 27 1 4 | 119 192 | (-) 78317 | 0.010829 |
| 2 1 3 1 | 12 27 1 4 | 123 192 | (-) 78321 | 0.006124 |
| 2 1 3 1 | 13 27 1 4 | 124 192 | (-) 78322 | 0.006059 |
| 2 1 3 1 | 1 29 1 4 | 112 194 | (+) 78594 | 0.011238 |
| 2 1 3 1 | 1 29 1 4 | 112 194 | (-) 78594 | -0.014267 |
| 2 1 3 1 | 3 29 1 4 | 114 194 | (+) 78596 | -0.010178 |
| 2 1 3 1 | 3 29 1 4 | 114 194 | (-) 78596 | 0.007914 |
| 2 1 3 1 | 5 29 1 4 | 116 194 | (+) 78598 | -0.007675 |
| 2 1 3 1 | 5 29 1 4 | 116 194 | (-) 78598 | 0.007798 |
| 2 1 3 1 | 6 29 1 4 | 117 194 | (-) 78599 | 0.006525 |
| 2 1 3 1 | 8 29 1 4 | 119 194 | (+) 78601 | 0.006092 |
| 2 1 3 1 | 29 45 1 5 | 140 265 | (+) 88704 | -0.014882 |
| 2 1 3 1 | 29 45 1 5 | 140 265 | (-) 88704 | 0.016334 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | (+) 88705 | 0.009773 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | (-) 88705 | -0.006726 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | 0.019998 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | -0.015781 |
| 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | -0.010465 |
| 2 1 3 1 | 28 48 1 5 | 139 268 | (-) 89129 | 0.006863 |
| 2 1 3 1 | 12 55 1 5 | 123 275 | (+) 90107 | -0.008512 |
| 4 2 1 2 | 2 3 3 1 | 34 278 | (+) 90444 | 0.007080 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.197840
Printed all double excitations greater than 0.005863
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.7485 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 57.6208 %
Double Excitation Contribution (+/-): 0.8320 % / 41.5473 %
||T1||/||T2|| : 1.1660
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 | | -0.487624 |
| 2 3 | 2 1 | 113 | | 0.203828 |
| 3 2 | 1 1 | 81 | | 0.487624 |
| 3 2 | 2 1 | 82 | | -0.203828 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.484832 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.261379 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.261379 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.151817
Printed all double excitations greater than 0.130199
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 : -124.5890842506194218
Iter. 1: Coupled cluster CC3 energy : -124.6044066199642657
Iter. 2: Coupled cluster CC3 energy : -124.6038067485302747
Iter. 3: Coupled cluster CC3 energy : -124.6044924171231543
Iter. 4: Coupled cluster CC3 energy : -124.6047605271811847
Iter. 5: Coupled cluster CC3 energy : -124.6047305452309217
Iter. 6: Coupled cluster CC3 energy : -124.6047244962877869
Iter. 7: Coupled cluster CC3 energy : -124.6047272988844412
Iter. 8: Coupled cluster CC3 energy : -124.6047264331625968
Iter. 9: Coupled cluster CC3 energy : -124.6047264162636310
Iter. 10: Coupled cluster CC3 energy : -124.6047264201007749
CC3 energy converged to within 0.10D-07 is -124.604726420101
Final 2-norm of the CC vector function: 1.87416220D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.1530112433
Total RSTAR energy: -124.5890842506
Total CC3 energy: -124.6047264201
+--------------------------------------------+
! 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= 0.387890
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3368803165 9.1669797238
2 0.3618888400 9.8474962653
3 0.3710831623 10.0976865042
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.267846103645709
@@ 1 2 -124.242837580144766
@@ 1 3 -124.233643257764641
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1670 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5875 %
Double Excitation Contribution : 6.4125 %
||T1||/||T2|| : 3.8203
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 | | 0.818269 |
| 1 1 | 2 5 | 222 | | -0.447573 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | 0.086792 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | -0.070060 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | -0.051191 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | -0.053177 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | -0.053177 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9437
Printed all single excitations greater than 0.193481
Printed all double excitations greater than 0.050646
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.8475 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4364 %
Double Excitation Contribution : 9.5636 %
||T1||/||T2|| : 3.0751
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 | | 0.444323 |
| 1 1 | 2 5 | 222 | | 0.818174 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.093128 |
| 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | 0.125714 |
| 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | 0.125714 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9524
Printed all single excitations greater than 0.190196
Printed all double excitations greater than 0.061850
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0977 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 57.3507 %
Double Excitation Contribution : 42.6493 %
||T1||/||T2|| : 1.1596
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 4 5 | 224 | | 0.227115 |
| 2 2 | 1 1 | 276 | | -0.457209 |
| 2 2 | 2 1 | 277 | | 0.206404 |
| 3 3 | 1 1 | 307 | | 0.457209 |
| 3 3 | 2 1 | 308 | | -0.206404 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 5 5 | 125 125 | 64828 | -0.285820 |
| 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | 0.296228 |
| 3 3 1 1 | 1 1 5 5 | 125 125 | 90479 | 0.285820 |
| 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | -0.296228 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9454
Printed all single excitations greater than 0.151461
Printed all double excitations greater than 0.130613
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= 0.371083
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.336987 9.169873
2 0.361947 9.849074
3 0.371227 10.101605
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= 0.371227
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.336986 9.169854
2 0.361946 9.849063
3 0.371226 10.101586
Converged root to diff. 0.000001 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -124.233499967564143
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1699 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6003 %
Double Excitation Contribution : 6.3997 %
||T1||/||T2|| : 3.8244
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 | | 0.818159 |
| 1 1 | 2 5 | 222 | | -0.447862 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | 0.086714 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | -0.070036 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | -0.051153 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | -0.053070 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | -0.053070 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9437
Printed all single excitations greater than 0.193494
Printed all double excitations greater than 0.050595
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.8491 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4464 %
Double Excitation Contribution : 9.5536 %
||T1||/||T2|| : 3.0769
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 | | 0.444801 |
| 1 1 | 2 5 | 222 | | 0.817967 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.093075 |
| 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | 0.125656 |
| 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | 0.125656 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9524
Printed all single excitations greater than 0.190207
Printed all double excitations greater than 0.061818
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.1016 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 57.5213 %
Double Excitation Contribution : 42.4787 %
||T1||/||T2|| : 1.1637
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 4 5 | 224 | | 0.226882 |
| 2 2 | 1 1 | 276 | | -0.458037 |
| 2 2 | 2 1 | 277 | | 0.206743 |
| 3 3 | 1 1 | 307 | | 0.458037 |
| 3 3 | 2 1 | 308 | | -0.206743 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 5 5 | 125 125 | 64828 | -0.285124 |
| 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | 0.295581 |
| 3 3 1 1 | 1 1 5 5 | 125 125 | 90479 | 0.285124 |
| 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | -0.295581 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9455
Printed all single excitations greater than 0.151686
Printed all double excitations greater than 0.130351
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= 0.361946
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.337045 9.171474
2 0.361978 9.849915
Converged root to diff. -0.000031 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -124.242748688902722
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1715 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6089 %
Double Excitation Contribution : 6.3911 %
||T1||/||T2|| : 3.8271
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 | | 0.818101 |
| 1 1 | 2 5 | 222 | | -0.448039 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | 0.086681 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | -0.070032 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | -0.051135 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | -0.052980 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | -0.052980 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9438
Printed all single excitations greater than 0.193503
Printed all double excitations greater than 0.050561
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.8499 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4508 %
Double Excitation Contribution : 9.5492 %
||T1||/||T2|| : 3.0777
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 | | 0.445094 |
| 1 1 | 2 5 | 222 | | 0.817832 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.093058 |
| 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | 0.125629 |
| 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | 0.125629 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9525
Printed all single excitations greater than 0.190211
Printed all double excitations greater than 0.061803
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.337045
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.337198 9.175615
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.337198
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.337197 9.175596
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -124.267529462727239
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1756 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6289 %
Double Excitation Contribution : 6.3711 %
||T1||/||T2|| : 3.8335
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 | | 0.818160 |
| 1 1 | 2 5 | 222 | | -0.448104 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | 0.086623 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | -0.070032 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | -0.051097 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | -0.052786 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | -0.052786 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9438
Printed all single excitations greater than 0.193524
Printed all double excitations greater than 0.050482
--------------------------
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= 0.374001
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2997072848 8.1554500781
2 0.3394188580 9.2360569528
3 0.3690973920 10.0436509458
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.305019135269589
@@ 1 2 -124.265307562114486
@@ 1 3 -124.235629028056294
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1555 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6628 %
Double Excitation Contribution (+/-): 0.2665 % / 1.0707 %
||T1||/||T2|| : 8.5897
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 | | 0.850412 |
| 1 1 | 2 5 | 222 | | -0.311682 |
| 1 1 | 3 5 | 223 | | -0.335614 |
| 1 1 | 5 5 | 225 | | -0.205006 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.025311 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | -0.026381 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.198658
Printed all double excitations greater than 0.023127
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2361 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8706 %
Double Excitation Contribution (+/-): 0.1589 % / 0.9705 %
||T1||/||T2|| : 9.3565
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 | | 0.365559 |
| 1 1 | 2 5 | 222 | | 0.885935 |
| 1 1 | 6 5 | 226 | | -0.201592 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.030740 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | -0.024413 |
| 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | -0.022837 |
| 1 1 1 1 | 7 2 5 5 | 227 222 | (-) 25873 | 0.021510 |
| 2 2 1 1 | 2 1 5 5 | 126 125 | (-) 64953 | -0.024795 |
| 3 3 1 1 | 2 1 5 5 | 126 125 | (-) 90604 | -0.024795 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.198867
Printed all double excitations greater than 0.021255
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0437 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6266 %
Double Excitation Contribution (+/-): 1.5433 % / 1.8301 %
||T1||/||T2|| : 5.3520
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 276 | | 0.617023 |
| 2 2 | 2 1 | 277 | | -0.274883 |
| 3 3 | 1 1 | 307 | | 0.617201 |
| 3 3 | 2 1 | 308 | | -0.274963 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.060890 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9574
Printed all single excitations greater than 0.196598
Printed all double excitations greater than 0.036734
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= 0.369097
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.299723 8.155880
2 0.339427 9.236289
3 0.369110 10.043983
Converged root to diff. -0.000012 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -124.235616824856024
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1559 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6628 %
Double Excitation Contribution (+/-): 0.2665 % / 1.0707 %
||T1||/||T2|| : 8.5898
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 | | 0.850421 |
| 1 1 | 2 5 | 222 | | -0.311659 |
| 1 1 | 3 5 | 223 | | -0.335613 |
| 1 1 | 5 5 | 225 | | -0.205004 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.025310 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | -0.026381 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.198658
Printed all double excitations greater than 0.023127
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2363 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8707 %
Double Excitation Contribution (+/-): 0.1589 % / 0.9704 %
||T1||/||T2|| : 9.3566
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 | | 0.365533 |
| 1 1 | 2 5 | 222 | | 0.885946 |
| 1 1 | 6 5 | 226 | | -0.201591 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.030741 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | -0.024413 |
| 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | -0.022837 |
| 1 1 1 1 | 7 2 5 5 | 227 222 | (-) 25873 | 0.021511 |
| 2 2 1 1 | 2 1 5 5 | 126 125 | (-) 64953 | -0.024794 |
| 3 3 1 1 | 2 1 5 5 | 126 125 | (-) 90604 | -0.024794 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.198867
Printed all double excitations greater than 0.021254
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0440 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6297 %
Double Excitation Contribution (+/-): 1.5414 % / 1.8289 %
||T1||/||T2|| : 5.3546
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 276 | | 0.617041 |
| 2 2 | 2 1 | 277 | | -0.274890 |
| 3 3 | 1 1 | 307 | | 0.617217 |
| 3 3 | 2 1 | 308 | | -0.274969 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.060824 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9574
Printed all single excitations greater than 0.196601
Printed all double excitations greater than 0.036717
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= 0.339427
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.299881 8.160173
2 0.339508 9.238481
Converged root to diff. -0.000081 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -124.265218467401198
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1602 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6687 %
Double Excitation Contribution (+/-): 0.2650 % / 1.0663 %
||T1||/||T2|| : 8.6090
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 | | 0.850475 |
| 1 1 | 2 5 | 222 | | -0.311483 |
| 1 1 | 3 5 | 223 | | -0.335728 |
| 1 1 | 5 5 | 225 | | -0.204965 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.025273 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | -0.026361 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.198664
Printed all double excitations greater than 0.023076
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2385 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8730 %
Double Excitation Contribution (+/-): 0.1583 % / 0.9688 %
||T1||/||T2|| : 9.3663
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 | | 0.365343 |
| 1 1 | 2 5 | 222 | | 0.886019 |
| 1 1 | 6 5 | 226 | | -0.201598 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.030723 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | -0.024414 |
| 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | -0.022831 |
| 1 1 1 1 | 7 2 5 5 | 227 222 | (-) 25873 | 0.021508 |
| 2 2 1 1 | 2 1 5 5 | 126 125 | (-) 64953 | -0.024779 |
| 3 3 1 1 | 2 1 5 5 | 126 125 | (-) 90604 | -0.024779 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.198870
Printed all double excitations greater than 0.021232
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.299881
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.300072 8.165383
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.300072
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.300072 8.165368
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -124.304654664798548
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1654 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6755 %
Double Excitation Contribution (+/-): 0.2633 % / 1.0612 %
||T1||/||T2|| : 8.6312
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 | | 0.850449 |
| 1 1 | 2 5 | 222 | | -0.311376 |
| 1 1 | 3 5 | 223 | | -0.335959 |
| 1 1 | 5 5 | 225 | | -0.204949 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.025246 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | -0.026335 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.198671
Printed all double excitations greater than 0.023018
*******************************************************************************
--------------------------
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= 0.505228
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2274821034 6.1901029152
2 0.3946091042 10.7378599459
3 0.4893139616 13.3149102078
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.377244316748715
@@ 2 2 -124.210117315945340
@@ 2 3 -124.115412458524091
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1901 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8102 %
Double Excitation Contribution : 6.1898 %
||T1||/||T2|| : 3.8930
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 | | 0.897751 |
| 2 1 | 2 5 | 126 | | -0.324004 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.073615 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | -0.095482 |
| 1 1 2 1 | 47 21 1 4 | 202 186 | 42012 | -0.054224 |
| 3 3 2 1 | 25 10 1 4 | 105 103 | 90751 | 0.054224 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.193711
Printed all double excitations greater than 0.049758
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7379 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8931 %
Double Excitation Contribution : 9.1069 %
||T1||/||T2|| : 3.1592
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 | | 0.332084 |
| 2 1 | 2 5 | 126 | | 0.866224 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 24 23 3 4 | 86 188 | 42348 | -0.065237 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.142222 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.138694 |
| 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | -0.086756 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9549
Printed all single excitations greater than 0.190676
Printed all double excitations greater than 0.060355
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3149 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.6412 %
Double Excitation Contribution : 23.3588 %
||T1||/||T2|| : 1.8114
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 156 | | 0.214114 |
| 2 1 | 1 4 | 94 | | 0.748629 |
| 2 1 | 2 4 | 95 | | -0.319366 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.217847 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.122836 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.115318 |
| 4 1 1 3 | 13 7 5 1 | 77 178 | 101373 | 0.110693 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8924
Printed all single excitations greater than 0.175090
Printed all double excitations greater than 0.096662
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= 0.489314
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.227531 6.191444
2 0.394679 10.739770
3 0.489485 13.319556
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= 0.489485
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.227531 6.191432
2 0.394679 10.739753
3 0.489483 13.319515
Converged root to diff. 0.000002 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -124.115243245641437
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1914 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8161 %
Double Excitation Contribution : 6.1839 %
||T1||/||T2|| : 3.8950
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 | | 0.897742 |
| 2 1 | 2 5 | 126 | | -0.324094 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.073556 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | -0.095459 |
| 1 1 2 1 | 47 21 1 4 | 202 186 | 42012 | -0.054215 |
| 3 3 2 1 | 25 10 1 4 | 105 103 | 90751 | 0.054215 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.193717
Printed all double excitations greater than 0.049735
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7398 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9086 %
Double Excitation Contribution : 9.0914 %
||T1||/||T2|| : 3.1622
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 | | 0.332270 |
| 2 1 | 2 5 | 126 | | 0.866251 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 24 23 3 4 | 86 188 | 42348 | -0.065225 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.142101 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.138643 |
| 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | -0.086736 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9550
Printed all single excitations greater than 0.190692
Printed all double excitations greater than 0.060304
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3195 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.8106 %
Double Excitation Contribution : 23.1894 %
||T1||/||T2|| : 1.8200
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 156 | | 0.215528 |
| 2 1 | 1 4 | 94 | | 0.749196 |
| 2 1 | 2 4 | 95 | | -0.319553 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.216279 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.121814 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.115693 |
| 4 1 1 3 | 13 7 5 1 | 77 178 | 101373 | 0.109708 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8927
Printed all single excitations greater than 0.175283
Printed all double excitations greater than 0.096311
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= 0.394679
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.227809 6.198990
2 0.395074 10.750498
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= 0.395074
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.227808 6.198964
2 0.395072 10.750462
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -124.209654186828445
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1990 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8537 %
Double Excitation Contribution : 6.1463 %
||T1||/||T2|| : 3.9077
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 | | 0.897704 |
| 2 1 | 2 5 | 126 | | -0.324663 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.073296 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | -0.095263 |
| 1 1 2 1 | 47 21 1 4 | 202 186 | 42012 | -0.054121 |
| 3 3 2 1 | 25 10 1 4 | 105 103 | 90751 | 0.054121 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.193756
Printed all double excitations greater than 0.049583
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7505 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0054 %
Double Excitation Contribution : 8.9946 %
||T1||/||T2|| : 3.1808
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 | | 0.333315 |
| 2 1 | 2 5 | 126 | | 0.866442 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 24 23 3 4 | 86 188 | 42348 | -0.065126 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.141502 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.138008 |
| 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | -0.086583 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9553
Printed all single excitations greater than 0.190794
Printed all double excitations greater than 0.059982
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.227808
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.228246 6.210896
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.228246
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.228245 6.210871
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -124.376481115791606
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2109 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9117 %
Double Excitation Contribution : 6.0883 %
||T1||/||T2|| : 3.9275
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 | | 0.897678 |
| 2 1 | 2 5 | 126 | | -0.325473 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.072892 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | -0.094970 |
| 1 1 2 1 | 47 21 1 4 | 202 186 | 42012 | -0.053984 |
| 3 3 2 1 | 25 10 1 4 | 105 103 | 90751 | 0.053984 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.193816
Printed all double excitations greater than 0.049349
*******************************************************************************
--------------------------
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= 0.479028
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1265764159 3.4443194843
2 0.3878146989 10.5529747751
3 0.4654824759 12.6664224955
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.478150004226592
@@ 2 2 -124.216911721161665
@@ 2 3 -124.139243944172804
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4443 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3498 %
Double Excitation Contribution (+/-): 0.0989 % / 0.5513 %
||T1||/||T2|| : 12.3610
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 | | 0.871769 |
| 2 1 | 2 5 | 126 | | -0.463424 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | -0.025822 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | 0.020724 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.199349
Printed all double excitations greater than 0.016127
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5530 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4029 %
Double Excitation Contribution (+/-): 0.2251 % / 1.3720 %
||T1||/||T2|| : 7.8494
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 | | 0.467370 |
| 2 1 | 2 5 | 126 | | 0.852639 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | 0.034315 |
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.052207 |
| 2 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | 0.035383 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.198396
Printed all double excitations greater than 0.025275
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.6664 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2724 %
Double Excitation Contribution (+/-): 2.1676 % / 6.5600 %
||T1||/||T2|| : 3.2339
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.841519 |
| 2 1 | 2 4 | 95 | | -0.407436 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 22 2 4 | 59 187 | (+) 42095 | 0.091540 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | -0.109503 |
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.114746 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9527
Printed all single excitations greater than 0.191073
Printed all double excitations greater than 0.059085
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= 0.465482
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.126593 3.444784
2 0.387869 10.554449
3 0.465655 12.671121
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= 0.465655
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.126593 3.444779
2 0.387868 10.554438
3 0.465656 12.671134
Converged root to diff. -0.000000 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -124.139070797087470
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4448 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3501 %
Double Excitation Contribution (+/-): 0.0988 % / 0.5510 %
||T1||/||T2|| : 12.3643
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 | | 0.871749 |
| 2 1 | 2 5 | 126 | | -0.463463 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | -0.025825 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | 0.020728 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.199349
Printed all double excitations greater than 0.016123
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5544 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4051 %
Double Excitation Contribution (+/-): 0.2246 % / 1.3703 %
||T1||/||T2|| : 7.8550
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 | | 0.467475 |
| 2 1 | 2 5 | 126 | | 0.852588 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | 0.034268 |
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.052202 |
| 2 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | 0.035382 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.198399
Printed all double excitations greater than 0.025258
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.6711 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4582 %
Double Excitation Contribution (+/-): 2.1152 % / 6.4265 %
||T1||/||T2|| : 3.2722
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.842340 |
| 2 1 | 2 4 | 95 | | -0.407852 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 22 2 4 | 59 187 | (+) 42095 | 0.089768 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | -0.107807 |
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.112605 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9530
Printed all single excitations greater than 0.191268
Printed all double excitations greater than 0.058453
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= 0.387868
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.126713 3.448036
2 0.388193 10.563269
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= 0.388193
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.126713 3.448029
2 0.388192 10.563249
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -124.216534144276508
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4480 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3544 %
Double Excitation Contribution (+/-): 0.0981 % / 0.5475 %
||T1||/||T2|| : 12.4059
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 | | 0.871631 |
| 2 1 | 2 5 | 126 | | -0.463704 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | -0.025753 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | 0.020692 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.199353
Printed all double excitations greater than 0.016069
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5632 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4224 %
Double Excitation Contribution (+/-): 0.2212 % / 1.3564 %
||T1||/||T2|| : 7.8985
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 | | 0.468045 |
| 2 1 | 2 5 | 126 | | 0.852328 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | 0.033747 |
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.052073 |
| 2 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | 0.035341 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.198416
Printed all double excitations greater than 0.025121
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.126713
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.127058 3.457411
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.127058
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.127057 3.457404
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 -124.477669145274518
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4574 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3671 %
Double Excitation Contribution (+/-): 0.0959 % / 0.5370 %
||T1||/||T2|| : 12.5305
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 | | 0.871302 |
| 2 1 | 2 5 | 126 | | -0.464379 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | -0.025539 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | 0.020571 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.199366
Printed all double excitations greater than 0.015911
*******************************************************************************
--------------------------
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= 0.505228
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2274821034 6.1901029152
2 0.3946091042 10.7378599459
3 0.4893139616 13.3149102078
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.377244316748730
@@ 3 2 -124.210117315945453
@@ 3 3 -124.115412458524105
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1901 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8102 %
Double Excitation Contribution : 6.1898 %
||T1||/||T2|| : 3.8930
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 | | 0.897751 |
| 3 1 | 2 5 | 126 | | -0.324004 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.073615 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | -0.095482 |
| 1 1 3 1 | 31 21 1 4 | 202 186 | 42012 | 0.054224 |
| 3 2 2 1 | 25 10 1 4 | 105 103 | 90751 | 0.054224 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.193711
Printed all double excitations greater than 0.049758
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7379 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8931 %
Double Excitation Contribution : 9.1069 %
||T1||/||T2|| : 3.1592
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 | | 0.332084 |
| 3 1 | 2 5 | 126 | | 0.866224 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 24 23 3 4 | 86 188 | 42348 | -0.065237 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.142222 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.138694 |
| 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | -0.086756 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9549
Printed all single excitations greater than 0.190676
Printed all double excitations greater than 0.060355
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3149 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.6412 %
Double Excitation Contribution : 23.3588 %
||T1||/||T2|| : 1.8114
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 172 | | 0.214114 |
| 3 1 | 1 4 | 94 | | 0.748629 |
| 3 1 | 2 4 | 95 | | -0.319366 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.122836 |
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.217847 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.115318 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | 94367 | 0.110693 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8924
Printed all single excitations greater than 0.175090
Printed all double excitations greater than 0.096662
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= 0.489314
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.227531 6.191444
2 0.394679 10.739770
3 0.489485 13.319556
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= 0.489485
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.227531 6.191432
2 0.394679 10.739753
3 0.489483 13.319515
Converged root to diff. 0.000002 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -124.115243245641452
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1914 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8161 %
Double Excitation Contribution : 6.1839 %
||T1||/||T2|| : 3.8950
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 | | 0.897742 |
| 3 1 | 2 5 | 126 | | -0.324094 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.073556 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | -0.095459 |
| 1 1 3 1 | 31 21 1 4 | 202 186 | 42012 | 0.054215 |
| 3 2 2 1 | 25 10 1 4 | 105 103 | 90751 | 0.054215 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.193717
Printed all double excitations greater than 0.049735
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7398 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9086 %
Double Excitation Contribution : 9.0914 %
||T1||/||T2|| : 3.1622
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 | | 0.332270 |
| 3 1 | 2 5 | 126 | | 0.866251 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 24 23 3 4 | 86 188 | 42348 | -0.065225 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.142101 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.138643 |
| 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | -0.086736 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9550
Printed all single excitations greater than 0.190692
Printed all double excitations greater than 0.060304
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3195 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.8106 %
Double Excitation Contribution : 23.1894 %
||T1||/||T2|| : 1.8200
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 172 | | 0.215528 |
| 3 1 | 1 4 | 94 | | 0.749196 |
| 3 1 | 2 4 | 95 | | -0.319553 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.121814 |
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.216279 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.115693 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | 94367 | 0.109708 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8927
Printed all single excitations greater than 0.175283
Printed all double excitations greater than 0.096311
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= 0.394679
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.227809 6.198990
2 0.395074 10.750498
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= 0.395074
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.227808 6.198964
2 0.395072 10.750462
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -124.209654186828544
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1990 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8537 %
Double Excitation Contribution : 6.1463 %
||T1||/||T2|| : 3.9077
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 | | 0.897704 |
| 3 1 | 2 5 | 126 | | -0.324663 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.073296 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | -0.095263 |
| 1 1 3 1 | 31 21 1 4 | 202 186 | 42012 | 0.054121 |
| 3 2 2 1 | 25 10 1 4 | 105 103 | 90751 | 0.054121 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.193756
Printed all double excitations greater than 0.049583
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7505 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0054 %
Double Excitation Contribution : 8.9946 %
||T1||/||T2|| : 3.1808
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 | | 0.333315 |
| 3 1 | 2 5 | 126 | | 0.866442 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 24 23 3 4 | 86 188 | 42348 | -0.065126 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.141502 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.138008 |
| 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | -0.086583 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9553
Printed all single excitations greater than 0.190794
Printed all double excitations greater than 0.059982
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.227808
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.228246 6.210896
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.228246
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.228245 6.210871
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -124.376481115791620
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2109 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9117 %
Double Excitation Contribution : 6.0883 %
||T1||/||T2|| : 3.9275
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 | | 0.897678 |
| 3 1 | 2 5 | 126 | | -0.325473 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.072892 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | -0.094970 |
| 1 1 3 1 | 31 21 1 4 | 202 186 | 42012 | 0.053984 |
| 3 2 2 1 | 25 10 1 4 | 105 103 | 90751 | 0.053984 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.193816
Printed all double excitations greater than 0.049349
*******************************************************************************
--------------------------
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= 0.479028
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1265764159 3.4443194843
2 0.3878146989 10.5529747751
3 0.4654824759 12.6664224955
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.478150004226606
@@ 3 2 -124.216911721161765
@@ 3 3 -124.139243944172804
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4443 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3498 %
Double Excitation Contribution (+/-): 0.0989 % / 0.5513 %
||T1||/||T2|| : 12.3610
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 | | 0.871769 |
| 3 1 | 2 5 | 126 | | -0.463424 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | -0.025822 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | 0.020724 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.199349
Printed all double excitations greater than 0.016127
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5530 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4029 %
Double Excitation Contribution (+/-): 0.2251 % / 1.3720 %
||T1||/||T2|| : 7.8494
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 | | 0.467370 |
| 3 1 | 2 5 | 126 | | 0.852639 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | 0.034315 |
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.052207 |
| 3 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | 0.035383 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.198396
Printed all double excitations greater than 0.025275
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.6664 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2724 %
Double Excitation Contribution (+/-): 2.1676 % / 6.5600 %
||T1||/||T2|| : 3.2339
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.841519 |
| 3 1 | 2 4 | 95 | | -0.407436 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | -0.109503 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | (+) 94367 | -0.091540 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.114746 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9527
Printed all single excitations greater than 0.191073
Printed all double excitations greater than 0.059085
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= 0.465482
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.126593 3.444784
2 0.387869 10.554449
3 0.465655 12.671121
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= 0.465655
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.126593 3.444779
2 0.387868 10.554438
3 0.465656 12.671134
Converged root to diff. -0.000000 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -124.139070797087470
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4448 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3501 %
Double Excitation Contribution (+/-): 0.0988 % / 0.5510 %
||T1||/||T2|| : 12.3643
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 | | 0.871749 |
| 3 1 | 2 5 | 126 | | -0.463463 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | -0.025825 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | 0.020728 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.199349
Printed all double excitations greater than 0.016123
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5544 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4051 %
Double Excitation Contribution (+/-): 0.2246 % / 1.3703 %
||T1||/||T2|| : 7.8550
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 | | 0.467475 |
| 3 1 | 2 5 | 126 | | 0.852588 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | 0.034268 |
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.052202 |
| 3 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | 0.035382 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.198399
Printed all double excitations greater than 0.025258
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.6711 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4582 %
Double Excitation Contribution (+/-): 2.1152 % / 6.4265 %
||T1||/||T2|| : 3.2722
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.842340 |
| 3 1 | 2 4 | 95 | | -0.407852 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | -0.107807 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | (+) 94367 | -0.089768 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.112605 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9530
Printed all single excitations greater than 0.191268
Printed all double excitations greater than 0.058453
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= 0.387868
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.126713 3.448036
2 0.388193 10.563269
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= 0.388193
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.126713 3.448029
2 0.388192 10.563249
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -124.216534144276608
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4480 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3544 %
Double Excitation Contribution (+/-): 0.0981 % / 0.5475 %
||T1||/||T2|| : 12.4059
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 | | 0.871631 |
| 3 1 | 2 5 | 126 | | -0.463704 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | -0.025753 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | 0.020692 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.199353
Printed all double excitations greater than 0.016069
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5632 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4224 %
Double Excitation Contribution (+/-): 0.2212 % / 1.3564 %
||T1||/||T2|| : 7.8985
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 | | 0.468045 |
| 3 1 | 2 5 | 126 | | 0.852328 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | 0.033747 |
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.052073 |
| 3 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | 0.035341 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.198416
Printed all double excitations greater than 0.025121
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.126713
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.127058 3.457411
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.127058
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.127057 3.457404
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 -124.477669145274533
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4574 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3671 %
Double Excitation Contribution (+/-): 0.0959 % / 0.5370 %
||T1||/||T2|| : 12.5305
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 | | 0.871302 |
| 3 1 | 2 5 | 126 | | -0.464379 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | -0.025539 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | 0.020571 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.199366
Printed all double excitations greater than 0.015911
*******************************************************************************
--------------------------
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= 0.435080
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3706644811 10.0862936070
2 0.3895362587 10.5998207991
3 0.4074303168 11.0867428897
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.234061939043272
@@ 4 2 -124.215190161403441
@@ 4 3 -124.197296103284259
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0863 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 48.1133 %
Double Excitation Contribution : 51.8867 %
||T1||/||T2|| : 0.9630
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 | | 0.418352 |
| 2 3 | 2 1 | 113 | | -0.188965 |
| 3 2 | 1 1 | 81 | | 0.418352 |
| 3 2 | 2 1 | 82 | | -0.188965 |
| 4 1 | 1 5 | 65 | | 0.209649 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.529426 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.274163 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.274163 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9466
Printed all single excitations greater than 0.138727
Printed all double excitations greater than 0.144065
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5998 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.9005 %
Double Excitation Contribution : 11.0995 %
||T1||/||T2|| : 2.8301
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 | | -0.601557 |
| 2 3 | 2 1 | 113 | | 0.268101 |
| 3 2 | 1 1 | 81 | | 0.601557 |
| 3 2 | 2 1 | 82 | | -0.268101 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.075945 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.075945 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.075945 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.075945 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9437
Printed all single excitations greater than 0.188574
Printed all double excitations greater than 0.066632
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.0867 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 51.2509 %
Double Excitation Contribution : 48.7491 %
||T1||/||T2|| : 1.0253
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 | | 0.426139 |
| 2 3 | 2 1 | 113 | | -0.188310 |
| 3 2 | 1 1 | 81 | | 0.426139 |
| 3 2 | 2 1 | 82 | | -0.188310 |
| 4 1 | 1 5 | 65 | | -0.250104 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.511554 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.259425 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.259425 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9450
Printed all single excitations greater than 0.143179
Printed all double excitations greater than 0.139641
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= 0.407430
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.370913 10.093065
2 0.389662 10.603247
3 0.407670 11.093262
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= 0.407670
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.370911 10.093014
2 0.389661 10.603227
3 0.407668 11.093210
Converged root to diff. 0.000002 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -124.197058424792303
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0930 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 48.4095 %
Double Excitation Contribution : 51.5905 %
||T1||/||T2|| : 0.9687
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 | | 0.419879 |
| 2 3 | 2 1 | 113 | | -0.189608 |
| 3 2 | 1 1 | 81 | | 0.419879 |
| 3 2 | 2 1 | 82 | | -0.189608 |
| 4 1 | 1 5 | 65 | | 0.209340 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.527647 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.273351 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.273351 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9467
Printed all single excitations greater than 0.139154
Printed all double excitations greater than 0.143653
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.6032 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.9756 %
Double Excitation Contribution : 11.0244 %
||T1||/||T2|| : 2.8409
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 | | -0.601840 |
| 2 3 | 2 1 | 113 | | 0.268146 |
| 3 2 | 1 1 | 81 | | 0.601840 |
| 3 2 | 2 1 | 82 | | -0.268146 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.075502 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.075502 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.075502 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.075502 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9439
Printed all single excitations greater than 0.188654
Printed all double excitations greater than 0.066406
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.0932 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 51.1019 %
Double Excitation Contribution : 48.8981 %
||T1||/||T2|| : 1.0223
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 | | 0.425149 |
| 2 3 | 2 1 | 113 | | -0.187788 |
| 3 2 | 1 1 | 81 | | 0.425149 |
| 3 2 | 2 1 | 82 | | -0.187788 |
| 4 1 | 1 5 | 65 | | -0.251280 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.512858 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.260206 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.260206 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9453
Printed all single excitations greater than 0.142971
Printed all double excitations greater than 0.139854
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= 0.389661
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.371067 10.097248
2 0.389737 10.605294
Converged root to diff. -0.000076 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -124.214989010687745
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0972 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 48.6050 %
Double Excitation Contribution : 51.3950 %
||T1||/||T2|| : 0.9725
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 | | 0.420881 |
| 2 3 | 2 1 | 113 | | -0.190014 |
| 3 2 | 1 1 | 81 | | 0.420881 |
| 3 2 | 2 1 | 82 | | -0.190014 |
| 4 1 | 1 5 | 65 | | 0.209185 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.526458 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.272811 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.272811 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9467
Printed all single excitations greater than 0.139435
Printed all double excitations greater than 0.143381
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.6053 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.0213 %
Double Excitation Contribution : 10.9787 %
||T1||/||T2|| : 2.8476
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 | | -0.602015 |
| 2 3 | 2 1 | 113 | | 0.268169 |
| 3 2 | 1 1 | 81 | | 0.602015 |
| 3 2 | 2 1 | 82 | | -0.268169 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.075223 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.075223 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.075223 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.075223 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9441
Printed all single excitations greater than 0.188702
Printed all double excitations greater than 0.066268
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.371067
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.371226 10.101585
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.371226
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.371225 10.101553
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 -124.233501182104106
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1016 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 48.8028 %
Double Excitation Contribution : 51.1972 %
||T1||/||T2|| : 0.9763
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 | | 0.421899 |
| 2 3 | 2 1 | 113 | | -0.190431 |
| 3 2 | 1 1 | 81 | | 0.421899 |
| 3 2 | 2 1 | 82 | | -0.190431 |
| 4 1 | 1 5 | 65 | | 0.208987 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.525263 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.272264 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.272264 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9468
Printed all single excitations greater than 0.139718
Printed all double excitations greater than 0.143104
*******************************************************************************
--------------------------
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= 0.431751
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3606926293 9.8149457185
2 0.3800402982 10.3414225690
3 0.4004489908 10.8967713453
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.244033790767801
@@ 4 2 -124.224686121923497
@@ 4 3 -124.204277429294976
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8149 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 58.2624 %
Double Excitation Contribution (+/-): 1.6580 % / 40.0796 %
||T1||/||T2|| : 1.1815
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 | | -0.487001 |
| 2 3 | 2 1 | 113 | | 0.218010 |
| 3 2 | 1 1 | 81 | | 0.487001 |
| 3 2 | 2 1 | 82 | | -0.218010 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.469691 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.253760 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.253760 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9585
Printed all single excitations greater than 0.152660
Printed all double excitations greater than 0.129209
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.3414 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3113 %
Double Excitation Contribution (+/-): 0.9212 % / 2.7675 %
||T1||/||T2|| : 5.1098
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 | | 0.622645 |
| 2 3 | 2 1 | 113 | | -0.277458 |
| 3 2 | 1 1 | 81 | | 0.622645 |
| 3 2 | 2 1 | 82 | | -0.277458 |
+-----------------------------------------------------------------------------+
| 4 2 2 1 | 2 1 1 5 | 157 125 | (-) 28181 | -0.009832 |
| 4 2 2 1 | 3 1 1 5 | 158 125 | (-) 28182 | -0.011633 |
| 4 2 2 1 | 4 1 1 5 | 159 125 | (-) 28183 | 0.014979 |
| 4 2 2 1 | 9 1 1 5 | 164 125 | (-) 28188 | -0.008176 |
| 4 2 2 1 | 4 2 1 5 | 159 126 | (-) 28409 | -0.008850 |
| 1 2 3 1 | 40 1 1 5 | 211 125 | (-) 28235 | 0.015854 |
| 1 2 3 1 | 41 1 1 5 | 212 125 | (-) 28236 | 0.008675 |
| 1 2 3 1 | 40 2 1 5 | 211 126 | (-) 28461 | -0.009186 |
| 3 1 1 2 | 1 1 5 1 | 125 156 | (-) 35155 | -0.015854 |
| 3 1 1 2 | 2 1 5 1 | 126 156 | (-) 35156 | 0.009186 |
| 3 1 1 2 | 1 2 5 1 | 125 157 | (-) 35381 | -0.008675 |
| 3 1 1 2 | 1 18 5 1 | 125 173 | (-) 38997 | 0.009832 |
| 3 1 1 2 | 1 19 5 1 | 125 174 | (-) 39223 | 0.011633 |
| 3 1 1 2 | 1 20 5 1 | 125 175 | (-) 39449 | 0.014979 |
| 3 1 1 2 | 2 20 5 1 | 126 175 | (-) 39450 | -0.008850 |
| 3 1 1 2 | 1 25 5 1 | 125 180 | (-) 40579 | -0.008176 |
| 4 1 1 1 | 6 27 1 4 | 6 192 | (+) 78204 | -0.011869 |
| 4 1 1 1 | 6 27 1 4 | 6 192 | (-) 78204 | 0.015857 |
| 4 1 1 1 | 9 27 1 4 | 9 192 | (+) 78207 | 0.007712 |
| 4 1 1 1 | 9 27 1 4 | 9 192 | (-) 78207 | -0.009850 |
| 4 1 1 1 | 11 27 1 4 | 11 192 | (+) 78209 | 0.015813 |
| 4 1 1 1 | 11 27 1 4 | 11 192 | (-) 78209 | -0.019733 |
| 4 1 1 1 | 11 27 4 4 | 59 192 | (+) 78257 | -0.021266 |
| 4 1 1 1 | 11 27 4 4 | 59 192 | (-) 78257 | 0.025296 |
| 4 1 1 1 | 12 27 4 4 | 60 192 | (+) 78258 | 0.013813 |
| 4 1 1 1 | 12 27 4 4 | 60 192 | (-) 78258 | -0.010119 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | 0.026238 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | -0.021618 |
| 4 1 1 1 | 14 27 4 4 | 62 192 | (-) 78260 | -0.010810 |
| 4 1 1 1 | 15 27 4 4 | 63 192 | (+) 78261 | 0.021528 |
| 4 1 1 1 | 15 27 4 4 | 63 192 | (-) 78261 | -0.023542 |
| 4 1 1 1 | 2 27 5 4 | 66 192 | (+) 78264 | -0.015459 |
| 4 1 1 1 | 2 27 5 4 | 66 192 | (-) 78264 | 0.015806 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.032753 |
| 4 1 1 1 | 4 28 1 4 | 4 193 | (-) 78344 | -0.016063 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | (+) 78345 | 0.013121 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | (-) 78345 | -0.017435 |
| 4 1 1 1 | 7 28 1 4 | 7 193 | (+) 78347 | 0.010311 |
| 4 1 1 1 | 7 28 1 4 | 7 193 | (-) 78347 | -0.013255 |
| 4 1 1 1 | 8 28 1 4 | 8 193 | (+) 78348 | -0.008595 |
| 4 1 1 1 | 8 28 1 4 | 8 193 | (-) 78348 | 0.009988 |
| 4 1 1 1 | 16 29 4 4 | 64 194 | (+) 78546 | -0.007923 |
| 4 1 1 1 | 16 29 4 4 | 64 194 | (-) 78546 | 0.010496 |
| 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | -0.017452 |
| 4 1 1 1 | 10 30 2 4 | 26 195 | (-) 78650 | 0.009248 |
| 4 1 1 1 | 11 30 2 4 | 27 195 | (-) 78651 | 0.009143 |
| 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | -0.015878 |
| 4 1 1 1 | 9 30 4 4 | 57 195 | (-) 78681 | 0.009614 |
| 4 1 1 1 | 12 34 5 4 | 76 199 | (-) 79268 | -0.009014 |
| 4 1 1 1 | 2 45 3 5 | 34 265 | (-) 88598 | -0.011071 |
| 4 1 1 1 | 1 46 1 5 | 1 266 | (-) 88707 | 0.010810 |
| 4 1 1 1 | 2 46 1 5 | 2 266 | (+) 88708 | 0.021528 |
| 4 1 1 1 | 2 46 1 5 | 2 266 | (-) 88708 | -0.023542 |
| 4 1 1 1 | 5 46 1 5 | 5 266 | (+) 88711 | -0.015459 |
| 4 1 1 1 | 5 46 1 5 | 5 266 | (-) 88711 | 0.015806 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.032753 |
| 4 1 1 1 | 6 46 4 5 | 54 266 | (-) 88760 | -0.016063 |
| 4 1 1 1 | 7 46 4 5 | 55 266 | (-) 88761 | -0.017435 |
| 4 1 1 1 | 9 46 4 5 | 57 266 | (-) 88763 | -0.013255 |
| 4 1 1 1 | 10 46 4 5 | 58 266 | (-) 88764 | 0.009988 |
| 4 1 1 1 | 3 48 1 5 | 3 268 | (+) 88993 | -0.007923 |
| 4 1 1 1 | 3 48 1 5 | 3 268 | (-) 88993 | 0.010496 |
| 4 1 1 1 | 3 48 4 5 | 51 268 | (+) 89041 | 0.015988 |
| 4 1 1 1 | 3 48 4 5 | 51 268 | (-) 89041 | -0.021248 |
| 4 1 1 1 | 5 48 4 5 | 53 268 | (+) 89043 | -0.013591 |
| 4 1 1 1 | 5 48 4 5 | 53 268 | (-) 89043 | 0.011237 |
| 4 1 1 1 | 7 48 4 5 | 55 268 | (+) 89045 | -0.010241 |
| 4 1 1 1 | 7 48 4 5 | 55 268 | (-) 89045 | 0.010699 |
| 4 1 1 1 | 8 48 4 5 | 56 268 | (-) 89046 | 0.007747 |
| 4 1 1 1 | 10 48 4 5 | 58 268 | (+) 89048 | 0.007755 |
| 4 1 1 1 | 1 51 2 5 | 17 271 | (+) 89433 | -0.013121 |
| 4 1 1 1 | 15 53 1 5 | 15 273 | (-) 89715 | -0.009014 |
| 3 1 2 1 | 15 26 1 4 | 95 191 | (-) 78151 | -0.011071 |
| 3 1 2 1 | 7 45 1 5 | 87 265 | (+) 88651 | -0.011869 |
| 3 1 2 1 | 7 45 1 5 | 87 265 | (-) 88651 | 0.015857 |
| 3 1 2 1 | 10 45 1 5 | 90 265 | (+) 88654 | 0.007712 |
| 3 1 2 1 | 10 45 1 5 | 90 265 | (-) 88654 | -0.009850 |
| 3 1 2 1 | 12 45 1 5 | 92 265 | (+) 88656 | 0.015813 |
| 3 1 2 1 | 12 45 1 5 | 92 265 | (-) 88656 | -0.019733 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.038032 |
| 3 1 2 1 | 5 46 1 5 | 85 266 | (-) 88791 | -0.017489 |
| 3 1 2 1 | 6 46 1 5 | 86 266 | (-) 88792 | -0.021073 |
| 3 1 2 1 | 8 46 1 5 | 88 266 | (-) 88794 | -0.017853 |
| 3 1 2 1 | 9 46 1 5 | 89 266 | (-) 88795 | 0.012159 |
| 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | -0.015878 |
| 3 1 2 1 | 27 48 1 5 | 107 268 | (-) 89097 | 0.009614 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.038032 |
| 2 1 3 1 | 4 27 1 4 | 115 192 | (-) 78313 | -0.017489 |
| 2 1 3 1 | 5 27 1 4 | 116 192 | (-) 78314 | -0.021073 |
| 2 1 3 1 | 7 27 1 4 | 118 192 | (-) 78316 | -0.017853 |
| 2 1 3 1 | 8 27 1 4 | 119 192 | (-) 78317 | 0.012159 |
| 2 1 3 1 | 1 29 1 4 | 112 194 | (+) 78594 | 0.015988 |
| 2 1 3 1 | 1 29 1 4 | 112 194 | (-) 78594 | -0.021248 |
| 2 1 3 1 | 3 29 1 4 | 114 194 | (+) 78596 | -0.013591 |
| 2 1 3 1 | 3 29 1 4 | 114 194 | (-) 78596 | 0.011237 |
| 2 1 3 1 | 5 29 1 4 | 116 194 | (+) 78598 | -0.010241 |
| 2 1 3 1 | 5 29 1 4 | 116 194 | (-) 78598 | 0.010699 |
| 2 1 3 1 | 6 29 1 4 | 117 194 | (-) 78599 | 0.007747 |
| 2 1 3 1 | 8 29 1 4 | 119 194 | (+) 78601 | 0.007755 |
| 2 1 3 1 | 29 45 1 5 | 140 265 | (+) 88704 | -0.021266 |
| 2 1 3 1 | 29 45 1 5 | 140 265 | (-) 88704 | 0.025296 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | (+) 88705 | 0.013813 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | (-) 88705 | -0.010119 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | 0.026238 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | -0.021618 |
| 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | -0.017452 |
| 2 1 3 1 | 27 48 1 5 | 138 268 | (-) 89128 | 0.009248 |
| 2 1 3 1 | 28 48 1 5 | 139 268 | (-) 89129 | 0.009143 |
| 2 1 3 1 | 12 55 1 5 | 123 275 | (+) 90107 | -0.010311 |
| 4 2 1 2 | 2 3 3 1 | 34 278 | (+) 90444 | 0.008595 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.196277
Printed all double excitations greater than 0.007682
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.8968 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.7176 %
Double Excitation Contribution (+/-): 1.0674 % / 12.2149 %
||T1||/||T2|| : 2.5551
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 | | -0.594346 |
| 2 3 | 2 1 | 113 | | 0.262563 |
| 3 2 | 1 1 | 81 | | 0.594346 |
| 3 2 | 2 1 | 82 | | -0.262563 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.229228 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.122622 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.122622 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9628
Printed all single excitations greater than 0.186245
Printed all double excitations greater than 0.072890
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= 0.400449
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.361087 9.825686
2 0.380142 10.344200
3 0.400714 10.903988
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= 0.400714
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.361085 9.825618
2 0.380144 10.344244
3 0.400714 10.903981
Converged root to diff. 0.000000 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -124.204012476129165
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8256 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 58.7822 %
Double Excitation Contribution (+/-): 1.6374 % / 39.5804 %
||T1||/||T2|| : 1.1942
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 | | -0.489180 |
| 2 3 | 2 1 | 113 | | 0.218947 |
| 3 2 | 1 1 | 81 | | 0.489180 |
| 3 2 | 2 1 | 82 | | -0.218947 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.466620 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.252173 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.252173 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9588
Printed all single excitations greater than 0.153339
Printed all double excitations greater than 0.128402
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.3442 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3396 %
Double Excitation Contribution (+/-): 0.9152 % / 2.7452 %
||T1||/||T2|| : 5.1302
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 | | 0.622764 |
| 2 3 | 2 1 | 113 | | -0.277442 |
| 3 2 | 1 1 | 81 | | 0.622764 |
| 3 2 | 2 1 | 82 | | -0.277442 |
+-----------------------------------------------------------------------------+
| 4 2 2 1 | 2 1 1 5 | 157 125 | (-) 28181 | -0.009787 |
| 4 2 2 1 | 3 1 1 5 | 158 125 | (-) 28182 | -0.011602 |
| 4 2 2 1 | 4 1 1 5 | 159 125 | (-) 28183 | 0.014937 |
| 4 2 2 1 | 9 1 1 5 | 164 125 | (-) 28188 | -0.008161 |
| 4 2 2 1 | 4 2 1 5 | 159 126 | (-) 28409 | -0.008828 |
| 1 2 3 1 | 40 1 1 5 | 211 125 | (-) 28235 | 0.015803 |
| 1 2 3 1 | 41 1 1 5 | 212 125 | (-) 28236 | 0.008660 |
| 1 2 3 1 | 40 2 1 5 | 211 126 | (-) 28461 | -0.009159 |
| 3 1 1 2 | 1 1 5 1 | 125 156 | (-) 35155 | -0.015803 |
| 3 1 1 2 | 2 1 5 1 | 126 156 | (-) 35156 | 0.009159 |
| 3 1 1 2 | 1 2 5 1 | 125 157 | (-) 35381 | -0.008660 |
| 3 1 1 2 | 1 18 5 1 | 125 173 | (-) 38997 | 0.009787 |
| 3 1 1 2 | 1 19 5 1 | 125 174 | (-) 39223 | 0.011602 |
| 3 1 1 2 | 1 20 5 1 | 125 175 | (-) 39449 | 0.014937 |
| 3 1 1 2 | 2 20 5 1 | 126 175 | (-) 39450 | -0.008828 |
| 3 1 1 2 | 1 25 5 1 | 125 180 | (-) 40579 | -0.008161 |
| 4 1 1 1 | 6 27 1 4 | 6 192 | (+) 78204 | -0.011812 |
| 4 1 1 1 | 6 27 1 4 | 6 192 | (-) 78204 | 0.015801 |
| 4 1 1 1 | 9 27 1 4 | 9 192 | (+) 78207 | 0.007684 |
| 4 1 1 1 | 9 27 1 4 | 9 192 | (-) 78207 | -0.009822 |
| 4 1 1 1 | 11 27 1 4 | 11 192 | (+) 78209 | 0.015780 |
| 4 1 1 1 | 11 27 1 4 | 11 192 | (-) 78209 | -0.019700 |
| 4 1 1 1 | 11 27 4 4 | 59 192 | (+) 78257 | -0.021149 |
| 4 1 1 1 | 11 27 4 4 | 59 192 | (-) 78257 | 0.025158 |
| 4 1 1 1 | 12 27 4 4 | 60 192 | (+) 78258 | 0.013745 |
| 4 1 1 1 | 12 27 4 4 | 60 192 | (-) 78258 | -0.010067 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | 0.026140 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | -0.021529 |
| 4 1 1 1 | 14 27 4 4 | 62 192 | (-) 78260 | -0.010772 |
| 4 1 1 1 | 15 27 4 4 | 63 192 | (+) 78261 | 0.021462 |
| 4 1 1 1 | 15 27 4 4 | 63 192 | (-) 78261 | -0.023474 |
| 4 1 1 1 | 2 27 5 4 | 66 192 | (+) 78264 | -0.015427 |
| 4 1 1 1 | 2 27 5 4 | 66 192 | (-) 78264 | 0.015775 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.032472 |
| 4 1 1 1 | 4 28 1 4 | 4 193 | (-) 78344 | -0.015932 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | (+) 78345 | 0.013059 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | (-) 78345 | -0.017370 |
| 4 1 1 1 | 7 28 1 4 | 7 193 | (+) 78347 | 0.010291 |
| 4 1 1 1 | 7 28 1 4 | 7 193 | (-) 78347 | -0.013234 |
| 4 1 1 1 | 8 28 1 4 | 8 193 | (+) 78348 | -0.008581 |
| 4 1 1 1 | 8 28 1 4 | 8 193 | (-) 78348 | 0.009972 |
| 4 1 1 1 | 16 29 4 4 | 64 194 | (+) 78546 | -0.007905 |
| 4 1 1 1 | 16 29 4 4 | 64 194 | (-) 78546 | 0.010477 |
| 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | -0.017321 |
| 4 1 1 1 | 10 30 2 4 | 26 195 | (-) 78650 | 0.009186 |
| 4 1 1 1 | 11 30 2 4 | 27 195 | (-) 78651 | 0.009109 |
| 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | -0.015744 |
| 4 1 1 1 | 9 30 4 4 | 57 195 | (-) 78681 | 0.009550 |
| 4 1 1 1 | 12 34 5 4 | 76 199 | (-) 79268 | -0.008979 |
| 4 1 1 1 | 2 45 3 5 | 34 265 | (-) 88598 | -0.011063 |
| 4 1 1 1 | 1 46 1 5 | 1 266 | (-) 88707 | 0.010772 |
| 4 1 1 1 | 2 46 1 5 | 2 266 | (+) 88708 | 0.021462 |
| 4 1 1 1 | 2 46 1 5 | 2 266 | (-) 88708 | -0.023474 |
| 4 1 1 1 | 5 46 1 5 | 5 266 | (+) 88711 | -0.015427 |
| 4 1 1 1 | 5 46 1 5 | 5 266 | (-) 88711 | 0.015775 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.032472 |
| 4 1 1 1 | 6 46 4 5 | 54 266 | (-) 88760 | -0.015932 |
| 4 1 1 1 | 7 46 4 5 | 55 266 | (-) 88761 | -0.017370 |
| 4 1 1 1 | 9 46 4 5 | 57 266 | (-) 88763 | -0.013234 |
| 4 1 1 1 | 10 46 4 5 | 58 266 | (-) 88764 | 0.009972 |
| 4 1 1 1 | 3 48 1 5 | 3 268 | (+) 88993 | -0.007905 |
| 4 1 1 1 | 3 48 1 5 | 3 268 | (-) 88993 | 0.010477 |
| 4 1 1 1 | 3 48 4 5 | 51 268 | (+) 89041 | 0.015908 |
| 4 1 1 1 | 3 48 4 5 | 51 268 | (-) 89041 | -0.021145 |
| 4 1 1 1 | 5 48 4 5 | 53 268 | (+) 89043 | -0.013542 |
| 4 1 1 1 | 5 48 4 5 | 53 268 | (-) 89043 | 0.011189 |
| 4 1 1 1 | 7 48 4 5 | 55 268 | (+) 89045 | -0.010208 |
| 4 1 1 1 | 7 48 4 5 | 55 268 | (-) 89045 | 0.010665 |
| 4 1 1 1 | 8 48 4 5 | 56 268 | (-) 89046 | 0.007730 |
| 4 1 1 1 | 10 48 4 5 | 58 268 | (+) 89048 | 0.007737 |
| 4 1 1 1 | 1 51 2 5 | 17 271 | (+) 89433 | -0.013059 |
| 4 1 1 1 | 15 53 1 5 | 15 273 | (-) 89715 | -0.008979 |
| 3 1 2 1 | 15 26 1 4 | 95 191 | (-) 78151 | -0.011063 |
| 3 1 2 1 | 7 45 1 5 | 87 265 | (+) 88651 | -0.011812 |
| 3 1 2 1 | 7 45 1 5 | 87 265 | (-) 88651 | 0.015801 |
| 3 1 2 1 | 10 45 1 5 | 90 265 | (+) 88654 | 0.007684 |
| 3 1 2 1 | 10 45 1 5 | 90 265 | (-) 88654 | -0.009822 |
| 3 1 2 1 | 12 45 1 5 | 92 265 | (+) 88656 | 0.015780 |
| 3 1 2 1 | 12 45 1 5 | 92 265 | (-) 88656 | -0.019700 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.037756 |
| 3 1 2 1 | 5 46 1 5 | 85 266 | (-) 88791 | -0.017362 |
| 3 1 2 1 | 6 46 1 5 | 86 266 | (-) 88792 | -0.021001 |
| 3 1 2 1 | 8 46 1 5 | 88 266 | (-) 88794 | -0.017825 |
| 3 1 2 1 | 9 46 1 5 | 89 266 | (-) 88795 | 0.012140 |
| 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | -0.015744 |
| 3 1 2 1 | 27 48 1 5 | 107 268 | (-) 89097 | 0.009550 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.037756 |
| 2 1 3 1 | 4 27 1 4 | 115 192 | (-) 78313 | -0.017362 |
| 2 1 3 1 | 5 27 1 4 | 116 192 | (-) 78314 | -0.021001 |
| 2 1 3 1 | 7 27 1 4 | 118 192 | (-) 78316 | -0.017825 |
| 2 1 3 1 | 8 27 1 4 | 119 192 | (-) 78317 | 0.012140 |
| 2 1 3 1 | 1 29 1 4 | 112 194 | (+) 78594 | 0.015908 |
| 2 1 3 1 | 1 29 1 4 | 112 194 | (-) 78594 | -0.021145 |
| 2 1 3 1 | 3 29 1 4 | 114 194 | (+) 78596 | -0.013542 |
| 2 1 3 1 | 3 29 1 4 | 114 194 | (-) 78596 | 0.011189 |
| 2 1 3 1 | 5 29 1 4 | 116 194 | (+) 78598 | -0.010208 |
| 2 1 3 1 | 5 29 1 4 | 116 194 | (-) 78598 | 0.010665 |
| 2 1 3 1 | 6 29 1 4 | 117 194 | (-) 78599 | 0.007730 |
| 2 1 3 1 | 8 29 1 4 | 119 194 | (+) 78601 | 0.007737 |
| 2 1 3 1 | 29 45 1 5 | 140 265 | (+) 88704 | -0.021149 |
| 2 1 3 1 | 29 45 1 5 | 140 265 | (-) 88704 | 0.025158 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | (+) 88705 | 0.013745 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | (-) 88705 | -0.010067 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | 0.026140 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | -0.021529 |
| 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | -0.017321 |
| 2 1 3 1 | 27 48 1 5 | 138 268 | (-) 89128 | 0.009186 |
| 2 1 3 1 | 28 48 1 5 | 139 268 | (-) 89129 | 0.009109 |
| 2 1 3 1 | 12 55 1 5 | 123 275 | (+) 90107 | -0.010291 |
| 4 2 1 2 | 2 3 3 1 | 34 278 | (+) 90444 | 0.008581 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.196305
Printed all double excitations greater than 0.007653
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.9040 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.6007 %
Double Excitation Contribution (+/-): 1.0613 % / 12.3379 %
||T1||/||T2|| : 2.5423
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 | | -0.593987 |
| 2 3 | 2 1 | 113 | | 0.262281 |
| 3 2 | 1 1 | 81 | | 0.593987 |
| 3 2 | 2 1 | 82 | | -0.262281 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.231191 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.123692 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.123692 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9630
Printed all single excitations greater than 0.186119
Printed all double excitations greater than 0.073210
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= 0.380144
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.361337 9.832472
2 0.380204 10.345887
Converged root to diff. -0.000060 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -124.224522073825753
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8325 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 59.1186 %
Double Excitation Contribution (+/-): 1.6236 % / 39.2579 %
||T1||/||T2|| : 1.2025
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 | | -0.490598 |
| 2 3 | 2 1 | 113 | | 0.219523 |
| 3 2 | 1 1 | 81 | | 0.490598 |
| 3 2 | 2 1 | 82 | | -0.219523 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.464614 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.251146 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.251146 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9590
Printed all single excitations greater than 0.153777
Printed all double excitations greater than 0.127877
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.3459 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3568 %
Double Excitation Contribution (+/-): 0.9115 % / 2.7316 %
||T1||/||T2|| : 5.1428
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 | | 0.622840 |
| 2 3 | 2 1 | 113 | | -0.277429 |
| 3 2 | 1 1 | 81 | | 0.622840 |
| 3 2 | 2 1 | 82 | | -0.277429 |
+-----------------------------------------------------------------------------+
| 4 2 2 1 | 2 1 1 5 | 157 125 | (-) 28181 | -0.009763 |
| 4 2 2 1 | 3 1 1 5 | 158 125 | (-) 28182 | -0.011583 |
| 4 2 2 1 | 4 1 1 5 | 159 125 | (-) 28183 | 0.014911 |
| 4 2 2 1 | 9 1 1 5 | 164 125 | (-) 28188 | -0.008153 |
| 4 2 2 1 | 4 2 1 5 | 159 126 | (-) 28409 | -0.008814 |
| 1 2 3 1 | 40 1 1 5 | 211 125 | (-) 28235 | 0.015775 |
| 1 2 3 1 | 41 1 1 5 | 212 125 | (-) 28236 | 0.008651 |
| 1 2 3 1 | 40 2 1 5 | 211 126 | (-) 28461 | -0.009144 |
| 3 1 1 2 | 1 1 5 1 | 125 156 | (-) 35155 | -0.015775 |
| 3 1 1 2 | 2 1 5 1 | 126 156 | (-) 35156 | 0.009144 |
| 3 1 1 2 | 1 2 5 1 | 125 157 | (-) 35381 | -0.008651 |
| 3 1 1 2 | 1 18 5 1 | 125 173 | (-) 38997 | 0.009763 |
| 3 1 1 2 | 1 19 5 1 | 125 174 | (-) 39223 | 0.011583 |
| 3 1 1 2 | 1 20 5 1 | 125 175 | (-) 39449 | 0.014911 |
| 3 1 1 2 | 2 20 5 1 | 126 175 | (-) 39450 | -0.008814 |
| 3 1 1 2 | 1 25 5 1 | 125 180 | (-) 40579 | -0.008153 |
| 4 1 1 1 | 6 27 1 4 | 6 192 | (+) 78204 | -0.011771 |
| 4 1 1 1 | 6 27 1 4 | 6 192 | (-) 78204 | 0.015760 |
| 4 1 1 1 | 9 27 1 4 | 9 192 | (+) 78207 | 0.007664 |
| 4 1 1 1 | 9 27 1 4 | 9 192 | (-) 78207 | -0.009801 |
| 4 1 1 1 | 11 27 1 4 | 11 192 | (+) 78209 | 0.015753 |
| 4 1 1 1 | 11 27 1 4 | 11 192 | (-) 78209 | -0.019673 |
| 4 1 1 1 | 11 27 4 4 | 59 192 | (+) 78257 | -0.021086 |
| 4 1 1 1 | 11 27 4 4 | 59 192 | (-) 78257 | 0.025074 |
| 4 1 1 1 | 12 27 4 4 | 60 192 | (+) 78258 | 0.013708 |
| 4 1 1 1 | 12 27 4 4 | 60 192 | (-) 78258 | -0.010036 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | 0.026083 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | -0.021476 |
| 4 1 1 1 | 14 27 4 4 | 62 192 | (-) 78260 | -0.010750 |
| 4 1 1 1 | 15 27 4 4 | 63 192 | (+) 78261 | 0.021424 |
| 4 1 1 1 | 15 27 4 4 | 63 192 | (-) 78261 | -0.023431 |
| 4 1 1 1 | 2 27 5 4 | 66 192 | (+) 78264 | -0.015407 |
| 4 1 1 1 | 2 27 5 4 | 66 192 | (-) 78264 | 0.015755 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.032304 |
| 4 1 1 1 | 4 28 1 4 | 4 193 | (-) 78344 | -0.015855 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | (+) 78345 | 0.013014 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | (-) 78345 | -0.017330 |
| 4 1 1 1 | 7 28 1 4 | 7 193 | (+) 78347 | 0.010274 |
| 4 1 1 1 | 7 28 1 4 | 7 193 | (-) 78347 | -0.013216 |
| 4 1 1 1 | 8 28 1 4 | 8 193 | (+) 78348 | -0.008569 |
| 4 1 1 1 | 8 28 1 4 | 8 193 | (-) 78348 | 0.009965 |
| 4 1 1 1 | 16 29 4 4 | 64 194 | (+) 78546 | -0.007890 |
| 4 1 1 1 | 16 29 4 4 | 64 194 | (-) 78546 | 0.010462 |
| 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | -0.017243 |
| 4 1 1 1 | 10 30 2 4 | 26 195 | (-) 78650 | 0.009148 |
| 4 1 1 1 | 11 30 2 4 | 27 195 | (-) 78651 | 0.009090 |
| 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | -0.015667 |
| 4 1 1 1 | 9 30 4 4 | 57 195 | (-) 78681 | 0.009510 |
| 4 1 1 1 | 12 34 5 4 | 76 199 | (-) 79268 | -0.008959 |
| 4 1 1 1 | 2 45 3 5 | 34 265 | (-) 88598 | -0.011055 |
| 4 1 1 1 | 1 46 1 5 | 1 266 | (-) 88707 | 0.010750 |
| 4 1 1 1 | 2 46 1 5 | 2 266 | (+) 88708 | 0.021424 |
| 4 1 1 1 | 2 46 1 5 | 2 266 | (-) 88708 | -0.023431 |
| 4 1 1 1 | 5 46 1 5 | 5 266 | (+) 88711 | -0.015407 |
| 4 1 1 1 | 5 46 1 5 | 5 266 | (-) 88711 | 0.015755 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.032304 |
| 4 1 1 1 | 6 46 4 5 | 54 266 | (-) 88760 | -0.015855 |
| 4 1 1 1 | 7 46 4 5 | 55 266 | (-) 88761 | -0.017330 |
| 4 1 1 1 | 9 46 4 5 | 57 266 | (-) 88763 | -0.013216 |
| 4 1 1 1 | 10 46 4 5 | 58 266 | (-) 88764 | 0.009965 |
| 4 1 1 1 | 3 48 1 5 | 3 268 | (+) 88993 | -0.007890 |
| 4 1 1 1 | 3 48 1 5 | 3 268 | (-) 88993 | 0.010462 |
| 4 1 1 1 | 3 48 4 5 | 51 268 | (+) 89041 | 0.015865 |
| 4 1 1 1 | 3 48 4 5 | 51 268 | (-) 89041 | -0.021083 |
| 4 1 1 1 | 5 48 4 5 | 53 268 | (+) 89043 | -0.013513 |
| 4 1 1 1 | 5 48 4 5 | 53 268 | (-) 89043 | 0.011161 |
| 4 1 1 1 | 7 48 4 5 | 55 268 | (+) 89045 | -0.010189 |
| 4 1 1 1 | 7 48 4 5 | 55 268 | (-) 89045 | 0.010644 |
| 4 1 1 1 | 8 48 4 5 | 56 268 | (-) 89046 | 0.007720 |
| 4 1 1 1 | 10 48 4 5 | 58 268 | (+) 89048 | 0.007725 |
| 4 1 1 1 | 1 51 2 5 | 17 271 | (+) 89433 | -0.013014 |
| 4 1 1 1 | 15 53 1 5 | 15 273 | (-) 89715 | -0.008959 |
| 3 1 2 1 | 15 26 1 4 | 95 191 | (-) 78151 | -0.011055 |
| 3 1 2 1 | 7 45 1 5 | 87 265 | (+) 88651 | -0.011771 |
| 3 1 2 1 | 7 45 1 5 | 87 265 | (-) 88651 | 0.015760 |
| 3 1 2 1 | 10 45 1 5 | 90 265 | (+) 88654 | 0.007664 |
| 3 1 2 1 | 10 45 1 5 | 90 265 | (-) 88654 | -0.009801 |
| 3 1 2 1 | 12 45 1 5 | 92 265 | (+) 88656 | 0.015753 |
| 3 1 2 1 | 12 45 1 5 | 92 265 | (-) 88656 | -0.019673 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.037586 |
| 3 1 2 1 | 5 46 1 5 | 85 266 | (-) 88791 | -0.017285 |
| 3 1 2 1 | 6 46 1 5 | 86 266 | (-) 88792 | -0.020960 |
| 3 1 2 1 | 8 46 1 5 | 88 266 | (-) 88794 | -0.017806 |
| 3 1 2 1 | 9 46 1 5 | 89 266 | (-) 88795 | 0.012134 |
| 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | -0.015667 |
| 3 1 2 1 | 27 48 1 5 | 107 268 | (-) 89097 | 0.009510 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.037586 |
| 2 1 3 1 | 4 27 1 4 | 115 192 | (-) 78313 | -0.017285 |
| 2 1 3 1 | 5 27 1 4 | 116 192 | (-) 78314 | -0.020960 |
| 2 1 3 1 | 7 27 1 4 | 118 192 | (-) 78316 | -0.017806 |
| 2 1 3 1 | 8 27 1 4 | 119 192 | (-) 78317 | 0.012134 |
| 2 1 3 1 | 1 29 1 4 | 112 194 | (+) 78594 | 0.015865 |
| 2 1 3 1 | 1 29 1 4 | 112 194 | (-) 78594 | -0.021083 |
| 2 1 3 1 | 3 29 1 4 | 114 194 | (+) 78596 | -0.013513 |
| 2 1 3 1 | 3 29 1 4 | 114 194 | (-) 78596 | 0.011161 |
| 2 1 3 1 | 5 29 1 4 | 116 194 | (+) 78598 | -0.010189 |
| 2 1 3 1 | 5 29 1 4 | 116 194 | (-) 78598 | 0.010644 |
| 2 1 3 1 | 6 29 1 4 | 117 194 | (-) 78599 | 0.007720 |
| 2 1 3 1 | 8 29 1 4 | 119 194 | (+) 78601 | 0.007725 |
| 2 1 3 1 | 29 45 1 5 | 140 265 | (+) 88704 | -0.021086 |
| 2 1 3 1 | 29 45 1 5 | 140 265 | (-) 88704 | 0.025074 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | (+) 88705 | 0.013708 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | (-) 88705 | -0.010036 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | 0.026083 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | -0.021476 |
| 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | -0.017243 |
| 2 1 3 1 | 27 48 1 5 | 138 268 | (-) 89128 | 0.009148 |
| 2 1 3 1 | 28 48 1 5 | 139 268 | (-) 89129 | 0.009090 |
| 2 1 3 1 | 12 55 1 5 | 123 275 | (+) 90107 | -0.010274 |
| 4 2 1 2 | 2 3 3 1 | 34 278 | (+) 90444 | 0.008569 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.196323
Printed all double excitations greater than 0.007635
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.361337
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.361564 9.838662
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.361564
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.361564 9.838652
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -124.243162600998815
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8387 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 59.4199 %
Double Excitation Contribution (+/-): 1.6117 % / 38.9684 %
||T1||/||T2|| : 1.2101
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 | | -0.491861 |
| 2 3 | 2 1 | 113 | | 0.220046 |
| 3 2 | 1 1 | 81 | | 0.491861 |
| 3 2 | 2 1 | 82 | | -0.220046 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.462812 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.250217 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.250217 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9592
Printed all single excitations greater than 0.154169
Printed all double excitations greater than 0.127405
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -124.1530112433
Total MP2 energy: -124.5780682227
Total CC2 energy: -124.5848063554
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3408286 | 9.27442 | 74803.232 | 96.78 |
| ^1A1 | 2 | 0.3670454 | 9.98781 | 80557.164 | 97.00 |
| ^1A1 | 3 | 0.3834418 | 10.43398 | 84155.740 | 93.40 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3003764 | 8.17366 | 65925.009 | 99.36 |
| ^3A1 | 2 | 0.3365932 | 9.15917 | 73873.677 | 99.47 |
| ^3A1 | 3 | 0.3645155 | 9.91897 | 80001.911 | 97.86 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2290016 | 6.23145 | 50260.033 | 96.95 |
| ^1B1 | 2 | 0.3991181 | 10.86056 | 87596.296 | 96.68 |
| ^1B1 | 3 | 0.4943099 | 13.45086 | 108488.489 | 93.11 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1202587 | 3.27240 | 26393.724 | 99.67 |
| ^3B1 | 2 | 0.3889611 | 10.58417 | 85367.100 | 99.28 |
| ^3B1 | 3 | 0.4686440 | 12.75245 | 102855.460 | 97.66 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2290016 | 6.23145 | 50260.033 | 96.95 |
| ^1B2 | 2 | 0.3991181 | 10.86056 | 87596.296 | 96.68 |
| ^1B2 | 3 | 0.4943099 | 13.45086 | 108488.489 | 93.11 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1202587 | 3.27240 | 26393.724 | 99.67 |
| ^3B2 | 2 | 0.3889611 | 10.58417 | 85367.100 | 99.28 |
| ^3B2 | 3 | 0.4686440 | 12.75245 | 102855.460 | 97.66 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3834414 | 10.43397 | 84155.668 | 92.28 |
| ^1A2 | 2 | 0.3839030 | 10.44653 | 84256.966 | 92.87 |
| ^1A2 | 3 | 0.5251842 | 14.29099 | 115264.615 | 95.27 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3748981 | 10.20150 | 82280.623 | 97.65 |
| ^3A2 | 2 | 0.3833862 | 10.43247 | 84143.545 | 97.41 |
| ^3A2 | 3 | 0.5184954 | 14.10898 | 113796.581 | 99.40 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.2439777482
2 ^1A1 -124.2177609069
3 ^1A1 -124.2013645883
1 ^3A1 -124.2844299083
2 ^3A1 -124.2482131122
3 ^3A1 -124.2202908250
1 ^1B1 -124.3558047925
2 ^1B1 -124.1856882581
3 ^1B1 -124.0904964240
1 ^3B1 -124.4645477012
2 ^3B1 -124.1958452251
3 ^3B1 -124.1161623931
1 ^1B2 -124.3558047925
2 ^1B2 -124.1856882581
3 ^1B2 -124.0904964240
1 ^3B2 -124.4645477012
2 ^3B2 -124.1958452251
3 ^3B2 -124.1161623931
1 ^1A2 -124.2013649140
2 ^1A2 -124.2009033693
3 ^1A2 -124.0596221198
1 ^3A2 -124.2099082470
2 ^3A2 -124.2014201522
3 ^3A2 -124.0663109776
Total SCF energy: -124.1530112433
Total RSTAR energy: -124.5848063554
Total CCSD energy: -124.5890842506
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3459052 | 9.41256 | 75917.406 | 95.18 |
| ^1A1 | 2 | 0.3672880 | 9.99442 | 80610.407 | 92.85 |
| ^1A1 | 3 | 0.3878897 | 10.55502 | 85131.951 | 79.63 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3065227 | 8.34091 | 67273.966 | 99.01 |
| ^3A1 | 2 | 0.3430123 | 9.33384 | 75282.508 | 99.11 |
| ^3A1 | 3 | 0.3740010 | 10.17708 | 82083.729 | 97.98 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2301524 | 6.26276 | 50512.608 | 94.75 |
| ^1B1 | 2 | 0.4007796 | 10.90577 | 87960.953 | 92.94 |
| ^1B1 | 3 | 0.5052282 | 13.74796 | 110884.773 | 90.03 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1260051 | 3.42877 | 27654.922 | 99.49 |
| ^3B1 | 2 | 0.3935715 | 10.70963 | 86378.966 | 98.80 |
| ^3B1 | 3 | 0.4790284 | 13.03503 | 105134.586 | 97.60 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2301524 | 6.26276 | 50512.608 | 94.75 |
| ^1B2 | 2 | 0.4007796 | 10.90577 | 87960.953 | 92.94 |
| ^1B2 | 3 | 0.5052282 | 13.74796 | 110884.773 | 90.03 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1260051 | 3.42877 | 27654.922 | 99.49 |
| ^3B2 | 2 | 0.3935715 | 10.70963 | 86378.966 | 98.80 |
| ^3B2 | 3 | 0.4790284 | 13.03503 | 105134.586 | 97.60 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3878891 | 10.55500 | 85131.814 | 74.17 |
| ^1A2 | 2 | 0.3986334 | 10.84737 | 87489.915 | 93.44 |
| ^1A2 | 3 | 0.4350803 | 11.83914 | 95489.083 | 36.66 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3849645 | 10.47542 | 84489.942 | 89.08 |
| ^3A2 | 2 | 0.3870863 | 10.53315 | 84955.627 | 97.85 |
| ^3A2 | 3 | 0.4317506 | 11.74853 | 94758.298 | 57.62 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.2431790945
2 ^1A1 -124.2217962078
3 ^1A1 -124.2011945391
1 ^3A1 -124.2825615053
2 ^3A1 -124.2460719020
3 ^3A1 -124.2150832581
1 ^1B1 -124.3589318724
2 ^1B1 -124.1883046548
3 ^1B1 -124.0838560446
1 ^3B1 -124.4630791549
2 ^3B1 -124.1955127179
3 ^3B1 -124.1100558248
1 ^1B2 -124.3589318724
2 ^1B2 -124.1883046548
3 ^1B2 -124.0838560446
1 ^3B2 -124.4630791549
2 ^3B2 -124.1955127179
3 ^3B2 -124.1100558248
1 ^1A2 -124.2011951616
2 ^1A2 -124.1904508615
3 ^1A2 -124.1540039693
1 ^3A2 -124.2041197463
2 ^3A2 -124.2019979278
3 ^3A2 -124.1573336724
Total SCF energy: -124.1530112433
Total RSTAR energy: -124.5890842506
Total CC3 energy: -124.6047264201
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3371970 | 9.17560 | 74006.177 | 93.63 |
| ^1A1 | 2 | 0.3619777 | 9.84992 | 79444.928 | 90.45 |
| ^1A1 | 3 | 0.3712265 | 10.10159 | 81474.788 | 57.52 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3000718 | 8.16537 | 65858.137 | 98.68 |
| ^3A1 | 2 | 0.3395080 | 9.23848 | 74513.382 | 98.87 |
| ^3A1 | 3 | 0.3691096 | 10.04398 | 81010.192 | 96.63 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2282453 | 6.21087 | 50094.054 | 93.91 |
| ^1B1 | 2 | 0.3950722 | 10.75046 | 86708.332 | 91.01 |
| ^1B1 | 3 | 0.4894832 | 13.31951 | 107429.138 | 76.81 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1270573 | 3.45740 | 27885.848 | 99.37 |
| ^3B1 | 2 | 0.3881923 | 10.56325 | 85198.356 | 98.42 |
| ^3B1 | 3 | 0.4656556 | 12.67113 | 102199.595 | 91.46 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2282453 | 6.21087 | 50094.054 | 93.91 |
| ^1B2 | 2 | 0.3950722 | 10.75046 | 86708.332 | 91.01 |
| ^1B2 | 3 | 0.4894832 | 13.31951 | 107429.138 | 76.81 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1270573 | 3.45740 | 27885.848 | 99.37 |
| ^3B2 | 2 | 0.3881923 | 10.56325 | 85198.356 | 98.42 |
| ^3B2 | 3 | 0.4656556 | 12.67113 | 102199.595 | 91.46 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3712252 | 10.10155 | 81474.522 | 48.80 |
| ^1A2 | 2 | 0.3897374 | 10.60529 | 85537.473 | 89.02 |
| ^1A2 | 3 | 0.4076680 | 11.09321 | 89472.782 | 51.10 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3615638 | 9.83865 | 79354.085 | 59.42 |
| ^3A2 | 2 | 0.3802043 | 10.34589 | 83445.208 | 96.36 |
| ^3A2 | 3 | 0.4007139 | 10.90398 | 87946.544 | 86.60 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.2675294627
2 ^1A1 -124.2427486889
3 ^1A1 -124.2334999676
1 ^3A1 -124.3046546648
2 ^3A1 -124.2652184674
3 ^3A1 -124.2356168249
1 ^1B1 -124.3764811158
2 ^1B1 -124.2096541868
3 ^1B1 -124.1152432456
1 ^3B1 -124.4776691453
2 ^3B1 -124.2165341443
3 ^3B1 -124.1390707971
1 ^1B2 -124.3764811158
2 ^1B2 -124.2096541868
3 ^1B2 -124.1152432456
1 ^3B2 -124.4776691453
2 ^3B2 -124.2165341443
3 ^3B2 -124.1390707971
1 ^1A2 -124.2335011821
2 ^1A2 -124.2149890107
3 ^1A2 -124.1970584248
1 ^3A2 -124.2431626010
2 ^3A2 -124.2245220738
3 ^3A2 -124.2040124761
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 100433.875 25221.339
Date and time (Linux) : Wed Jan 22 16:43:48 2020
Host name : nazare086.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 27 hours 54 minutes 2 seconds
Total wall time used in DALTON: 7 hours 0 minutes 24 seconds
Date and time (Linux) : Wed Jan 22 16:43:48 2020
Host name : nazare086.cluster
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