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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 13:43:52 2020
Host name : nazare089.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/BF/QZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
2 0
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVQZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=5.0 Atoms=1
B 0.0000000 0.0000000000 0.000
Charge=9.0 Atoms=1
F 0.00000000 0.0000000000 3.400
*******************************************************************
*********** 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 1.24740073 Isotope 1
5 : 0.00000000 0.00000000 -2.15259927 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 -2.1525992655
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.2474007345
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 : 1.799203 0.000000
Max interatomic separation is 1.7992 Angstrom ( 3.4000 Bohr)
between atoms 2 and 1, "F " and "B ".
Min YX interatomic separation is 1.7992 Angstrom ( 3.4000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F B 1.799203
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 22.563386 0.000000 1.000000 0.000000
IC 22.563386 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 22398.19 MHz ( 0.747123 cm-1)
@ Nuclear repulsion energy : 13.235294117647 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 0.46361028 1.17837973 3.93065167
Time used in DERHAM is 0.13 seconds
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 11673131 ( 24.0% )
HERMIT - Megabytes written: 133.668
Time used in TWOINT is 4.60 seconds
Total CPU time used in HERMIT: 4.94 seconds
Total wall time used in HERMIT: 1.25 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
-26.383153 -7.696031 -1.631008 -0.787356 -0.441222
-0.246330
Huckel EWMO eigenvalues for symmetry : 2
-0.741550 -0.298350
Huckel EWMO eigenvalues for symmetry : 3
-0.741550 -0.298350
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Jan 22 13:43:54 2020
Host name : nazare089.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
-Implicit frozen core calculation
-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 1.18 seconds
WALL time used in FORMSUP is 0.60 seconds
@ 1 -123.947664125 1.69D+00 -1.24D+02 5 1 1 0
Virial theorem: -V/T = 1.986851
@ MULPOP B 0.73; F -0.73;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -124.026972335 8.61D-01 -7.93D-02 5 1 1 0
Virial theorem: -V/T = 2.014924
@ MULPOP B 0.47; F -0.47;
2 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 3 -124.052381820 1.18D-01 -2.54D-02 5 1 1 0
Virial theorem: -V/T = 2.002601
@ MULPOP B 0.53; F -0.53;
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 4 -124.054449654 5.08D-02 -2.07D-03 5 1 1 0
Virial theorem: -V/T = 2.003049
@ MULPOP B 0.52; F -0.52;
4 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 5 -124.055067201 2.29D-02 -6.18D-04 5 1 1 0
Virial theorem: -V/T = 2.003260
@ MULPOP B 0.52; F -0.52;
5 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 6 -124.055222069 5.34D-03 -1.55D-04 5 1 1 0
Virial theorem: -V/T = 2.003217
@ MULPOP B 0.51; F -0.51;
-----------------------------------------------------------------------------
@ 7 -124.055229522 9.39D-04 -7.45D-06 5 1 1 0
Virial theorem: -V/T = 2.003214
@ MULPOP B 0.51; F -0.51;
-----------------------------------------------------------------------------
@ 8 -124.055229652 2.82D-04 -1.30D-07 5 1 1 0
Virial theorem: -V/T = 2.003221
@ MULPOP B 0.51; F -0.51;
-----------------------------------------------------------------------------
@ 9 -124.055229656 2.03D-05 -4.12D-09 5 1 1 0
Virial theorem: -V/T = 2.003218
@ MULPOP B 0.51; F -0.51;
-----------------------------------------------------------------------------
@ 10 -124.055229656 4.10D-06 -4.79D-11 5 1 1 0
Virial theorem: -V/T = 2.003218
@ MULPOP B 0.51; F -0.51;
-----------------------------------------------------------------------------
@ 11 -124.055229656 9.67D-07 -2.50D-12 5 1 1 0
@ *** DIIS converged in 11 iterations !
@ Converged SCF energy, gradient: -124.055229656101 9.67D-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 -26.24112243 -7.82136284 -1.48547918 -0.65789450 -0.46810412
0.10271415 0.11747825 0.25465910 0.35614568 0.41308840
0.48325317 0.64680284 0.70166505 1.03101070 1.05231234
1.11758763 1.16677274 1.20125261 1.53497649 1.69314850
1.76393595 2.13291892 2.30338847 2.36410765 2.43599606
2 B1 -0.58045016 0.01909177 0.19325945 0.41056646 0.63578005
0.74479425 1.06294462 1.18100131 1.31581596 1.48573305
2.15482264 2.29560502 2.43185504 3.34770586 3.59299006
3.86976098 3.98404080 4.05101406 4.61087631 4.86755414
5.22441678
3 B2 -0.58045016 0.01909177 0.19325945 0.41056646 0.63578005
0.74479425 1.06294462 1.18100131 1.31581596 1.48573305
2.15482264 2.29560502 2.43185504 3.34770586 3.59299006
3.86976098 3.98404080 4.05101406 4.61087631 4.86755414
5.22441678
4 A2 0.35614568 1.05231234 1.16677274 1.76393595 2.36410765
3.33689893 3.35729068 3.90277045 4.76876008 4.98164593
5.45788268 12.03912785 12.03975250 15.05957253 15.35325955
31.46994788
E(LUMO) : 0.01909177 au (symmetry 2)
- E(HOMO) : -0.46810412 au (symmetry 1)
------------------------------------------
gap : 0.48719589 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 2.571 0.951
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -124.055229656101
@ Nuclear repulsion: 13.235294117647
@ Electronic energy: -137.290523773748
@ Final gradient norm: 0.000000966540
Date and time (Linux) : Wed Jan 22 13:43:55 2020
Host name : nazare089.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 -0.0000 0.9980 -0.0031 -0.0002 -0.0054 0.0751 -0.1353
2 B :s -0.0001 -0.0117 0.0676 -0.6570 -0.7967 0.7000 -0.7720
3 B :s -0.0000 -0.0103 -0.0055 -0.0705 0.0178 2.1655 -4.1374
4 B :s 0.0000 0.0220 -0.0030 0.1140 -0.0621 -2.5781 4.7209
5 B :s 0.0001 0.0032 -0.0030 0.1594 -0.0466 -3.6206 7.4829
6 B :pz 0.0001 0.0307 0.0585 -0.1364 0.4278 0.4016 0.3967
7 B :pz -0.0001 -0.0170 0.0010 -0.0149 -0.0121 0.4286 0.1685
8 B :pz 0.0001 -0.0199 -0.0219 0.0701 -0.0099 -2.0299 -0.8619
9 B :pz -0.0000 -0.0075 -0.0087 0.0461 -0.0709 1.1442 0.3736
10 B :dxx -0.0000 0.0012 -0.0004 0.0032 -0.0024 -0.0883 0.1803
11 B :dyy -0.0000 0.0012 -0.0004 0.0032 -0.0024 -0.0883 0.1803
12 B :dzz 0.0000 0.0012 0.0026 0.0001 0.0018 -0.1042 0.1642
13 B :dxx 0.0000 -0.0037 -0.0040 -0.0115 0.0035 0.7197 -1.4175
14 B :dyy 0.0000 -0.0037 -0.0040 -0.0115 0.0035 0.7197 -1.4175
15 B :dzz -0.0001 -0.0042 0.0003 -0.0379 0.0324 0.7769 -1.3390
16 B :dxx -0.0000 -0.0005 -0.0036 -0.0141 0.0073 0.7420 -1.3960
17 B :dyy -0.0000 -0.0005 -0.0036 -0.0141 0.0073 0.7420 -1.3960
18 B :dzz 0.0000 -0.0005 0.0020 -0.0099 0.0173 0.6669 -1.5769
19 B :fxxz 0.0000 0.0009 -0.0001 0.0002 -0.0002 0.0112 0.0034
20 B :fyyz 0.0000 0.0009 -0.0001 0.0002 -0.0002 0.0112 0.0034
22 B :fxxz -0.0000 0.0009 0.0005 -0.0035 -0.0023 0.2067 0.0886
23 B :fyyz -0.0000 0.0009 0.0005 -0.0035 -0.0023 0.2067 0.0886
24 B :fzzz -0.0000 0.0009 0.0026 -0.0065 -0.0001 0.2018 0.0687
25 B :g500 -0.0000 0.0002 0.0001 0.0004 -0.0003 -0.0289 0.0596
26 B :g500 -0.0000 0.0004 0.0002 0.0009 -0.0005 -0.0578 0.1192
27 B :g500 0.0000 0.0005 0.0003 0.0019 -0.0012 -0.0635 0.1124
28 B :g500 -0.0000 0.0002 0.0001 0.0004 -0.0003 -0.0289 0.0596
29 B :g500 0.0000 0.0005 0.0003 0.0019 -0.0012 -0.0635 0.1124
30 B :g500 0.0000 0.0003 0.0006 0.0011 -0.0007 -0.0348 0.0521
31 F :s 1.0017 0.0000 -0.0077 0.0005 -0.0003 -0.0078 -0.0084
32 F :s 0.0065 0.0003 0.9415 0.1437 0.0235 -0.1600 -0.1618
33 F :s -0.0001 0.0002 0.0073 0.0029 -0.0001 0.0691 0.0684
34 F :s -0.0023 -0.0005 -0.0099 0.0001 -0.0003 0.0250 -0.0526
35 F :s -0.0028 0.0003 0.0040 0.0457 0.0074 -0.4981 -0.2138
36 F :pz -0.0036 -0.0005 -0.0247 0.6963 -0.5064 0.2406 0.0927
37 F :pz 0.0019 0.0004 0.0057 -0.0072 0.0026 -0.0030 -0.0468
38 F :pz 0.0019 -0.0012 -0.0257 -0.0055 0.0101 0.0247 0.2092
39 F :pz 0.0009 -0.0001 0.0045 0.0191 -0.0432 0.0469 -0.1904
46 F :dxx 0.0002 -0.0000 0.0043 0.0017 -0.0013 0.0573 0.0411
47 F :dyy 0.0002 -0.0000 0.0043 0.0017 -0.0013 0.0573 0.0411
48 F :dzz 0.0002 0.0003 0.0082 -0.0114 0.0056 0.0501 0.0454
52 F :fxxz -0.0001 0.0002 0.0024 0.0004 -0.0013 -0.0010 -0.0201
53 F :fyyz -0.0001 0.0002 0.0024 0.0004 -0.0013 -0.0010 -0.0201
54 F :fzzz -0.0001 0.0001 0.0016 0.0025 -0.0024 -0.0014 -0.0211
Orbital 8 9 10 11 12 13 14
1 B :s 0.0142 0.0000 0.1557 -0.2974 -0.0142 -0.0237 0.1891
2 B :s 0.3250 0.0000 0.3581 -0.8353 -0.0521 -0.2607 1.0679
3 B :s 0.4086 0.0000 5.5693 -9.8640 -0.8144 -1.2542 6.2049
4 B :s 0.0672 -0.0000 -9.5141 14.8215 1.0438 4.0354 -13.4642
5 B :s -1.5885 -0.0000 -4.7078 9.8641 0.8364 -1.8610 -1.7191
6 B :pz 0.7520 -0.0000 -0.2485 -0.3605 1.1346 -0.5463 0.1537
7 B :pz -0.9435 -0.0000 0.3716 0.1931 2.9114 -0.9271 1.4746
8 B :pz 4.6110 0.0000 -2.0977 -1.2354 -12.7001 4.9755 -8.2025
9 B :pz -1.9032 -0.0000 -0.1007 -0.1157 1.0120 -1.0103 -0.1594
10 B :dxx -0.0087 -0.1291 -0.1820 0.4448 0.0665 0.1089 -0.2633
11 B :dyy -0.0087 0.1291 -0.1820 0.4448 0.0665 0.1089 -0.2633
12 B :dzz -0.0210 -0.0000 -0.3219 0.3586 -0.0828 -0.1130 -0.2301
13 B :dxx 0.1030 0.7355 1.5849 -3.4803 -0.5084 -0.7932 2.1106
14 B :dyy 0.1030 -0.7355 1.5849 -3.4803 -0.5084 -0.7932 2.1106
15 B :dzz 0.1466 0.0000 2.3947 -2.9727 0.4398 0.5118 1.9272
16 B :dxx 0.2840 -0.6599 1.7610 -2.6384 -0.1000 0.3631 0.8595
17 B :dyy 0.2840 0.6599 1.7610 -2.6384 -0.1000 0.3631 0.8595
18 B :dzz 0.1934 0.0000 0.2309 -3.6675 -0.9595 0.0134 -0.8211
19 B :fxxz -0.0211 -0.0004 -0.0009 -0.0028 0.0579 -0.0140 0.0207
20 B :fyyz -0.0211 0.0004 -0.0009 -0.0028 0.0579 -0.0140 0.0207
21 B :fzzz -0.0240 -0.0000 0.0129 0.0087 0.0580 -0.0289 0.0355
22 B :fxxz -0.4367 -0.0007 0.1897 0.0933 1.2966 -0.4590 0.6194
23 B :fyyz -0.4367 0.0007 0.1897 0.0933 1.2966 -0.4590 0.6194
24 B :fzzz -0.4464 -0.0000 0.0735 0.0167 1.3268 -0.2994 0.4892
25 B :g500 -0.0025 -0.0618 -0.0528 0.1496 0.0295 0.0465 -0.0867
26 B :g500 -0.0050 -0.0000 -0.1057 0.2992 0.0590 0.0931 -0.1734
27 B :g500 -0.0090 -0.0614 -0.1715 0.2570 -0.0178 -0.0128 -0.1663
28 B :g500 -0.0025 0.0618 -0.0528 0.1496 0.0295 0.0465 -0.0867
29 B :g500 -0.0090 0.0614 -0.1715 0.2570 -0.0178 -0.0128 -0.1663
30 B :g500 -0.0078 -0.0000 -0.1247 0.1053 -0.0416 -0.0501 -0.0777
31 F :s 0.0130 0.0000 0.0052 0.0081 0.0123 0.0543 0.1309
32 F :s -0.0264 0.0000 0.1932 0.1685 0.0949 0.0543 0.1687
33 F :s -0.1282 0.0000 -0.0651 -0.1018 -0.1443 -0.5480 -1.6454
34 F :s -0.0024 -0.0000 -0.4547 -0.4297 -0.2258 0.2750 -1.9259
35 F :s 0.4532 -0.0000 2.5970 2.5415 2.0976 1.0025 13.4263
36 F :pz 0.3698 -0.0000 -0.0249 -0.0281 -0.0412 -0.4041 0.0978
37 F :pz 0.0688 0.0000 -0.0803 -0.1271 0.0213 0.5290 -0.3826
38 F :pz -0.3213 -0.0000 0.5023 0.5962 -0.1037 -2.5212 1.7184
39 F :pz 0.3895 0.0000 -1.2001 -1.0248 -0.2129 2.3531 -3.4481
40 F :dxx -0.0051 -0.0004 -0.0000 -0.0020 -0.0054 -0.0210 -0.0481
41 F :dyy -0.0051 0.0004 -0.0000 -0.0020 -0.0054 -0.0210 -0.0481
42 F :dzz -0.0041 -0.0000 -0.0037 -0.0030 -0.0019 -0.0175 -0.0542
43 F :dxx -0.0102 -0.0009 -0.0071 -0.0102 -0.0109 -0.0352 -0.1207
44 F :dyy -0.0102 0.0009 -0.0071 -0.0102 -0.0109 -0.0352 -0.1207
45 F :dzz -0.0063 -0.0000 -0.0010 -0.0030 -0.0098 -0.0436 -0.1172
46 F :dxx -0.0946 -0.0017 -0.1539 -0.1689 -0.1309 -0.2865 -1.5172
47 F :dyy -0.0946 0.0017 -0.1539 -0.1689 -0.1309 -0.2865 -1.5172
48 F :dzz -0.0723 0.0000 -0.0832 -0.1117 -0.1832 -0.4300 -1.4294
49 F :fxxz 0.0016 0.0000 -0.0046 -0.0033 0.0016 0.0135 -0.0065
50 F :fyyz 0.0016 -0.0000 -0.0046 -0.0033 0.0016 0.0135 -0.0065
51 F :fzzz 0.0014 0.0000 -0.0031 -0.0023 0.0019 0.0121 -0.0045
52 F :fxxz 0.0317 0.0006 -0.0461 -0.0553 0.0225 0.2551 -0.1559
53 F :fyyz 0.0317 -0.0006 -0.0461 -0.0553 0.0225 0.2551 -0.1559
54 F :fzzz 0.0328 0.0000 -0.0534 -0.0620 0.0169 0.2644 -0.1687
55 F :g500 -0.0015 -0.0001 0.0006 -0.0004 -0.0021 -0.0079 -0.0160
56 F :g500 -0.0031 0.0000 0.0012 -0.0009 -0.0041 -0.0159 -0.0321
57 F :g500 -0.0029 -0.0003 -0.0033 -0.0022 -0.0036 -0.0118 -0.0372
58 F :g500 -0.0015 0.0001 0.0006 -0.0004 -0.0021 -0.0079 -0.0160
59 F :g500 -0.0029 0.0003 -0.0033 -0.0022 -0.0036 -0.0118 -0.0372
60 F :g500 -0.0017 -0.0000 -0.0026 -0.0020 0.0001 -0.0038 -0.0202
Orbital 15
10 B :dxx -0.3510
11 B :dyy 0.3510
13 B :dxx 2.4622
14 B :dyy -2.4622
16 B :dxx -0.5852
17 B :dyy 0.5852
22 B :fxxz 0.0304
23 B :fyyz -0.0304
25 B :g500 -0.1859
27 B :g500 -0.1872
28 B :g500 0.1859
29 B :g500 0.1872
46 F :dxx 0.0151
47 F :dyy -0.0151
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :px -0.0979 -0.7545 0.5538 -0.1327 1.3733 -0.0778 -0.0493
2 B :px -0.0034 -0.1119 -0.9023 -0.1289 2.4842 -0.0241 0.0141
3 B :px 0.0325 0.6058 4.4202 0.6255 -10.9717 0.0677 -0.0010
4 B :px -0.0039 -0.5077 -1.9453 -0.1886 1.1076 -0.4148 -0.0772
5 B :dxz -0.0036 0.0092 0.0063 -0.2794 -0.0245 0.0240 -0.6732
6 B :dxz -0.0072 -0.0565 -0.0234 1.5985 0.1685 -0.2326 4.7410
7 B :dxz -0.0228 0.0453 0.0015 -1.4763 -0.2032 -0.6268 -1.2963
8 B :fxxx -0.0002 -0.0044 -0.0228 -0.0035 0.0552 -0.0025 0.0013
9 B :fxyy -0.0002 -0.0044 -0.0228 -0.0035 0.0552 -0.0025 0.0013
10 B :fxzz -0.0018 -0.0033 -0.0230 -0.0043 0.0518 0.0042 -0.0080
11 B :fxxx -0.0021 -0.0632 -0.4298 -0.0674 1.1403 -0.0079 -0.0262
12 B :fxyy -0.0021 -0.0632 -0.4298 -0.0674 1.1403 -0.0079 -0.0262
13 B :fxzz -0.0100 -0.0581 -0.4349 -0.0615 1.1519 -0.0668 0.0868
14 B :g500 0.0000 0.0047 0.0023 -0.1334 -0.0132 0.0186 -0.3548
15 B :g500 0.0000 0.0047 0.0023 -0.1334 -0.0132 0.0186 -0.3548
16 B :g500 -0.0016 0.0051 0.0025 -0.1329 -0.0131 0.0179 -0.3584
17 F :px -0.9412 0.1916 -0.0135 0.2289 0.0252 -0.4343 -0.2300
18 F :px 0.0061 0.0260 0.0334 -0.0225 0.0427 0.8628 0.1193
19 F :px 0.0112 -0.1274 -0.1592 0.1396 -0.1883 -3.9824 -0.4978
20 F :px -0.0483 0.1013 0.0671 0.2150 0.2453 2.3154 0.5292
22 F :dxz 0.0024 0.0010 -0.0015 0.0021 0.0008 0.0034 -0.0116
23 F :dxz 0.0126 0.0042 -0.0070 -0.0005 -0.0014 0.0061 -0.0752
24 F :fxxx -0.0006 0.0008 0.0009 -0.0014 0.0006 0.0186 0.0003
25 F :fxyy -0.0006 0.0008 0.0009 -0.0014 0.0006 0.0186 0.0003
26 F :fxzz -0.0007 0.0007 0.0006 -0.0004 0.0014 0.0173 0.0035
27 F :fxxx -0.0014 0.0136 0.0162 -0.0144 0.0198 0.4092 0.0491
28 F :fxyy -0.0014 0.0136 0.0162 -0.0144 0.0198 0.4092 0.0491
29 F :fxzz -0.0034 0.0136 0.0189 -0.0207 0.0165 0.4131 0.0347
Orbital 8 9 10 11
1 B :px -0.0000 -0.0886 1.1308 0.1135
2 B :px -0.0000 -0.0819 -2.1248 -0.0279
3 B :px 0.0000 0.2971 10.0558 0.0620
4 B :px -0.0000 0.1342 -1.2607 -0.1514
5 B :dxz 0.0000 0.2025 0.0103 0.0512
6 B :dxz 0.0000 -1.4081 -0.0198 -0.6601
7 B :dxz -0.0000 0.6692 0.0850 -0.4146
8 B :fxxx -0.0257 0.0179 -0.0729 -0.0144
9 B :fxyy 0.0770 0.0179 -0.0729 -0.0144
10 B :fxzz -0.0000 -0.0733 -0.0836 0.0578
11 B :fxxx 0.2173 -0.1860 -1.4912 0.0334
12 B :fxyy -0.6518 -0.1860 -1.4912 0.0334
13 B :fxzz -0.0000 0.6912 -1.4040 -0.5891
14 B :g500 0.0006 0.1051 0.0008 0.0117
15 B :g500 -0.0018 0.1051 0.0008 0.0117
16 B :g500 -0.0000 0.1064 0.0005 0.0676
17 F :px 0.0000 -0.0941 0.0341 0.1120
18 F :px -0.0000 -0.0175 -0.0013 0.4012
19 F :px 0.0000 0.0837 0.0089 -1.8005
20 F :px -0.0000 -0.5680 -0.1447 1.0234
22 F :dxz 0.0000 -0.0086 0.0072 -0.1311
23 F :dxz -0.0000 -0.1049 0.0510 -1.2555
27 F :fxxx 0.0009 -0.0014 -0.0007 0.1912
28 F :fxyy -0.0027 -0.0014 -0.0007 0.1912
29 F :fxzz -0.0000 -0.0269 0.0028 0.1860
30 F :g500 -0.0000 -0.0012 -0.0009 0.0260
31 F :g500 0.0001 -0.0012 -0.0009 0.0260
32 F :g500 -0.0000 0.0000 -0.0010 0.0250
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :py -0.0979 -0.7545 0.5538 -0.1327 1.3733 -0.0778 -0.0493
2 B :py -0.0034 -0.1119 -0.9023 -0.1289 2.4842 -0.0241 0.0141
3 B :py 0.0325 0.6058 4.4202 0.6255 -10.9717 0.0677 -0.0010
4 B :py -0.0039 -0.5077 -1.9453 -0.1886 1.1076 -0.4148 -0.0772
5 B :dyz -0.0036 0.0092 0.0063 -0.2794 -0.0245 0.0240 -0.6732
6 B :dyz -0.0072 -0.0565 -0.0234 1.5985 0.1685 -0.2326 4.7410
7 B :dyz -0.0228 0.0453 0.0015 -1.4763 -0.2032 -0.6268 -1.2963
8 B :fxxy -0.0002 -0.0044 -0.0228 -0.0035 0.0552 -0.0025 0.0013
9 B :fyyy -0.0002 -0.0044 -0.0228 -0.0035 0.0552 -0.0025 0.0013
10 B :fyzz -0.0018 -0.0033 -0.0230 -0.0043 0.0518 0.0042 -0.0080
11 B :fxxy -0.0021 -0.0632 -0.4298 -0.0674 1.1403 -0.0079 -0.0262
12 B :fyyy -0.0021 -0.0632 -0.4298 -0.0674 1.1403 -0.0079 -0.0262
13 B :fyzz -0.0100 -0.0581 -0.4349 -0.0615 1.1519 -0.0668 0.0868
14 B :g500 0.0000 0.0047 0.0023 -0.1334 -0.0132 0.0186 -0.3548
15 B :g500 0.0000 0.0047 0.0023 -0.1334 -0.0132 0.0186 -0.3548
16 B :g500 -0.0016 0.0051 0.0025 -0.1329 -0.0131 0.0179 -0.3584
17 F :py -0.9412 0.1916 -0.0135 0.2289 0.0252 -0.4343 -0.2300
18 F :py 0.0061 0.0260 0.0334 -0.0225 0.0427 0.8628 0.1193
19 F :py 0.0112 -0.1274 -0.1592 0.1396 -0.1883 -3.9824 -0.4978
20 F :py -0.0483 0.1013 0.0671 0.2150 0.2453 2.3154 0.5292
22 F :dyz 0.0024 0.0010 -0.0015 0.0021 0.0008 0.0034 -0.0116
23 F :dyz 0.0126 0.0042 -0.0070 -0.0005 -0.0014 0.0061 -0.0752
24 F :fxxy -0.0006 0.0008 0.0009 -0.0014 0.0006 0.0186 0.0003
25 F :fyyy -0.0006 0.0008 0.0009 -0.0014 0.0006 0.0186 0.0003
26 F :fyzz -0.0007 0.0007 0.0006 -0.0004 0.0014 0.0173 0.0035
27 F :fxxy -0.0014 0.0136 0.0162 -0.0144 0.0198 0.4092 0.0491
28 F :fyyy -0.0014 0.0136 0.0162 -0.0144 0.0198 0.4092 0.0491
29 F :fyzz -0.0034 0.0136 0.0189 -0.0207 0.0165 0.4131 0.0347
Orbital 8 9 10 11
1 B :py -0.0000 -0.0886 1.1308 0.1135
2 B :py 0.0000 -0.0819 -2.1248 -0.0279
3 B :py -0.0000 0.2971 10.0558 0.0620
4 B :py 0.0000 0.1342 -1.2607 -0.1514
5 B :dyz 0.0000 0.2025 0.0103 0.0512
6 B :dyz -0.0000 -1.4081 -0.0198 -0.6601
7 B :dyz -0.0000 0.6692 0.0850 -0.4146
8 B :fxxy 0.0770 0.0179 -0.0729 -0.0144
9 B :fyyy -0.0257 0.0179 -0.0729 -0.0144
10 B :fyzz 0.0000 -0.0733 -0.0836 0.0578
11 B :fxxy -0.6518 -0.1860 -1.4912 0.0334
12 B :fyyy 0.2173 -0.1860 -1.4912 0.0334
13 B :fyzz 0.0000 0.6912 -1.4040 -0.5891
14 B :g500 -0.0018 0.1051 0.0008 0.0117
15 B :g500 0.0006 0.1051 0.0008 0.0117
16 B :g500 -0.0000 0.1064 0.0005 0.0676
17 F :py 0.0000 -0.0941 0.0341 0.1120
18 F :py -0.0000 -0.0175 -0.0013 0.4012
19 F :py 0.0000 0.0837 0.0089 -1.8005
20 F :py 0.0000 -0.5680 -0.1447 1.0234
22 F :dyz 0.0000 -0.0086 0.0072 -0.1311
23 F :dyz -0.0000 -0.1049 0.0510 -1.2555
27 F :fxxy -0.0027 -0.0014 -0.0007 0.1912
28 F :fyyy 0.0009 -0.0014 -0.0007 0.1912
29 F :fyzz -0.0000 -0.0269 0.0028 0.1860
30 F :g500 0.0001 -0.0012 -0.0009 0.0260
31 F :g500 -0.0000 -0.0012 -0.0009 0.0260
32 F :g500 -0.0000 0.0000 -0.0010 0.0250
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :dxy -0.2582 0.7021 0.0473 -0.0328 1.6142 0.0000 0.0118
2 B :dxy 1.4711 -4.9244 -0.3370 0.1379 -7.0184 0.0000 -0.0600
3 B :dxy -1.3198 1.1704 0.0489 -0.1482 0.8568 0.0000 0.0266
4 B :fxyz -0.0008 0.0038 -0.1182 0.0320 0.0116 0.0000 0.0868
5 B :fxyz -0.0014 -0.0607 0.9963 -0.4272 -0.0187 0.0000 -0.0257
6 B :g500 -0.1236 0.3718 0.0252 -0.0205 0.7288 -0.2887 -0.0993
7 B :g500 -0.1236 0.3718 0.0252 -0.0205 0.7288 0.2887 -0.0993
8 B :g500 -0.1228 0.3744 0.0315 0.0272 0.7297 -0.0000 0.6328
10 F :dxy -0.0018 -0.0024 0.0142 0.0957 0.0029 0.0000 -0.0201
11 F :dxy -0.0033 -0.0302 0.2107 1.0534 0.0415 -0.0000 -0.1614
12 F :fxyz 0.0000 0.0003 -0.0014 -0.0000 0.0002 -0.0000 0.0240
13 F :fxyz 0.0012 0.0013 -0.0002 0.0005 0.0022 -0.0000 -0.2042
14 F :g500 -0.0002 0.0006 -0.0039 -0.0230 -0.0012 -0.0001 -0.0008
15 F :g500 -0.0002 0.0006 -0.0039 -0.0230 -0.0012 0.0001 -0.0008
16 F :g500 -0.0005 0.0009 -0.0044 -0.0224 -0.0002 -0.0000 0.0055
Orbital 8 9 10
1 B :dxy 0.0108 -0.0958 0.3339
2 B :dxy -0.1110 0.2781 5.5497
3 B :dxy 0.0222 -0.0298 -0.5120
4 B :fxyz -1.1963 -0.0733 -0.0157
5 B :fxyz 0.5782 0.1586 0.0165
6 B :g500 0.0060 -0.0522 -0.7029
7 B :g500 0.0060 -0.0522 -0.7029
8 B :g500 0.0533 0.1761 -0.6929
9 F :dxy -0.0018 -0.0274 0.0011
10 F :dxy -0.0207 -0.0204 -0.0010
11 F :dxy -0.0802 0.0225 -0.0164
12 F :fxyz 0.0035 -0.0889 -0.0038
13 F :fxyz -0.0422 1.0264 0.0424
14 F :g500 -0.0003 -0.0190 0.0011
15 F :g500 -0.0003 -0.0190 0.0011
16 F :g500 -0.0023 -0.0174 -0.0011
Total CPU time used in SIRIUS : 2.67 seconds
Total wall time used in SIRIUS : 0.98 seconds
Date and time (Linux) : Wed Jan 22 13:43:55 2020
Host name : nazare089.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 *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.2411
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -7.8214
In total frozen-core per symmetry-class: 2 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 227
Number of t2 amplitudes : 59043
Total number of amplitudes in ccsd : 59270
Iter. 1: Coupled cluster MP2 energy : -124.4230401742680954
Iter. 1: Coupled cluster CC2 energy : -124.4223220717244942
Iter. 2: Coupled cluster CC2 energy : -124.4297714997617987
Iter. 3: Coupled cluster CC2 energy : -124.4339412489730989
Iter. 4: Coupled cluster CC2 energy : -124.4351760487815000
Iter. 5: Coupled cluster CC2 energy : -124.4354860186237346
Iter. 6: Coupled cluster CC2 energy : -124.4356594708721246
Iter. 7: Coupled cluster CC2 energy : -124.4357160998215051
Iter. 8: Coupled cluster CC2 energy : -124.4357083812674603
Iter. 9: Coupled cluster CC2 energy : -124.4357071437020466
Iter. 10: Coupled cluster CC2 energy : -124.4357060614110821
Iter. 11: Coupled cluster CC2 energy : -124.4357056917213953
Iter. 12: Coupled cluster CC2 energy : -124.4357049407660298
Iter. 13: Coupled cluster CC2 energy : -124.4357046180943769
Iter. 14: Coupled cluster CC2 energy : -124.4357042600639289
Iter. 15: Coupled cluster CC2 energy : -124.4357041524327059
Iter. 16: Coupled cluster CC2 energy : -124.4357041101220176
Iter. 17: Coupled cluster CC2 energy : -124.4357041155080026
CC2 energy converged to within 0.10D-07 is -124.435704115508
Final 2-norm of the CC vector function: 1.01001316D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.0552296561
Total MP2 energy: -124.4230401743
Total CC2 energy: -124.4357041155
+--------------------------------------------+
! 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: 59270
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.111
Start vector guessed from diagonal
... selected element no.112
Start vector guessed from diagonal
... selected element no.166
1 2.03837684D-01 1.51519636D-05 *** CCRED WARNING **** COMPLEX VALUE.
2 2.03837684D-01-1.51519636D-05 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.20383768
2 0.20383768
3 0.32426259
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
1 1.515196D-05
2 -1.515196D-05
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2037882908 5.5453614782
2 0.2039589072 5.5500041857
3 0.3241349548 8.8201607909
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.231915824718840
@@ 1 2 -124.231745208351143
@@ 1 3 -124.111569160707859
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5454 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.9847 %
Double Excitation Contribution : 13.0153 %
||T1||/||T2|| : 2.5852
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 | 166 | | 0.622617 |
| 3 3 | 1 1 | 197 | | 0.623223 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.103015 |
| 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | -0.174429 |
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.103114 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9098
Printed all single excitations greater than 0.186531
Printed all double excitations greater than 0.072153
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5500 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5223 %
Double Excitation Contribution : 10.4777 %
||T1||/||T2|| : 2.9230
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 | 166 | | 0.642709 |
| 3 3 | 1 1 | 197 | | -0.644136 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 3 1 3 | 166 113 | 13808 | -0.069639 |
| 3 1 3 1 | 1 3 1 3 | 197 113 | 19419 | 0.069791 |
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.105269 |
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | 0.105506 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9273
Printed all single excitations greater than 0.189232
Printed all double excitations greater than 0.064739
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.8202 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0147 %
Double Excitation Contribution : 5.9853 %
||T1||/||T2|| : 3.9633
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.852696 |
| 1 1 | 2 3 | 112 | | 0.274914 |
| 1 1 | 3 3 | 113 | | 0.267262 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 3 2 | 113 56 | 6384 | 0.063477 |
| 2 1 2 1 | 1 1 1 2 | 166 56 | 13751 | 0.065656 |
| 3 1 3 1 | 1 1 1 2 | 197 56 | 19362 | 0.065656 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9417
Printed all single excitations greater than 0.193922
Printed all double excitations greater than 0.048930
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 118313
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.111
Start vector guessed from diagonal
... selected element no.112
Start vector guessed from diagonal
... selected element no.166
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1991310198 5.4186306875
2 0.2033209506 5.5326445053
3 0.2305234215 6.2728613921
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.236573095724410
@@ 1 2 -124.232383164887253
@@ 1 3 -124.205180693996837
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4186 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9613 %
Double Excitation Contribution (+/-): 2.0828 % / 1.9559 %
||T1||/||T2|| : 4.8744
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 | 166 | | 0.664227 |
| 3 3 | 1 1 | 197 | | 0.665124 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.082695 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9436
Printed all single excitations greater than 0.195920
Printed all double excitations greater than 0.040193
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5326 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7079 %
Double Excitation Contribution (+/-): 1.3250 % / 2.9671 %
||T1||/||T2|| : 4.7222
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 | 166 | | 0.665760 |
| 3 3 | 1 1 | 197 | | -0.664971 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | (-) 19472 | -0.091791 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9454
Printed all single excitations greater than 0.195661
Printed all double excitations greater than 0.041435
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.2729 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0564 %
Double Excitation Contribution (+/-): 0.2822 % / 0.6615 %
||T1||/||T2|| : 10.2456
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.682497 |
| 1 1 | 2 3 | 112 | | 0.492057 |
| 1 1 | 3 3 | 113 | | 0.516256 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 166 56 | (-) 13751 | 0.019471 |
| 3 1 3 1 | 1 1 1 2 | 197 56 | (-) 19362 | 0.019472 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.199054
Printed all double excitations greater than 0.019428
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 55432
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 63
Start vector guessed from diagonal
... selected element no. 64
Start vector guessed from diagonal
... selected element no. 32
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1917280277 5.2171850243
2 0.3078347442 8.3766094974
3 0.3590352446 9.7698459852
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.243976087853497
@@ 2 2 -124.127869371316820
@@ 2 3 -124.076668870928600
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2172 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1734 %
Double Excitation Contribution : 6.8266 %
||T1||/||T2|| : 3.6944
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | -0.250681 |
| 2 1 | 1 3 | 63 | | 0.888341 |
| 2 1 | 2 3 | 64 | | -0.242446 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 12 44 2 1 | 43 44 | 7095 | -0.052315 |
| 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.070276 |
| 1 1 2 1 | 3 44 1 1 | 96 44 | 7148 | 0.057497 |
| 1 1 2 1 | 5 44 1 1 | 98 44 | 7150 | 0.075147 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.079513 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.193053
Printed all double excitations greater than 0.052256
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3766 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6387 %
Double Excitation Contribution : 9.3613 %
||T1||/||T2|| : 3.1116
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 | 94 | | -0.705712 |
| 1 2 | 2 1 | 95 | | -0.496896 |
| 1 2 | 3 1 | 96 | | -0.362122 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 20 3 3 | 66 130 | 21222 | 0.062145 |
| 2 1 1 1 | 6 20 3 3 | 68 130 | 21224 | 0.067169 |
| 2 1 1 1 | 20 22 1 3 | 20 132 | 21504 | 0.069708 |
| 1 1 2 1 | 28 20 1 3 | 121 130 | 21277 | 0.099233 |
| 4 1 3 1 | 4 20 1 3 | 152 130 | 21308 | 0.084090 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9520
Printed all single excitations greater than 0.190409
Printed all double excitations greater than 0.061193
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.7698 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5198 %
Double Excitation Contribution : 7.4802 %
||T1||/||T2|| : 3.5169
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.870523 |
| 2 1 | 2 2 | 33 | | -0.215909 |
| 2 1 | 1 3 | 63 | | 0.300370 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | -0.055181 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.058318 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.076446 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.069478 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | 0.083897 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | -0.057855 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9603
Printed all single excitations greater than 0.192374
Printed all double excitations greater than 0.054700
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 110700
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 63
Start vector guessed from diagonal
... selected element no. 64
Start vector guessed from diagonal
... selected element no. 32
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1090175197 2.9665176140
2 0.2861424348 7.7863317316
3 0.2975456041 8.0966277535
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.326686595813996
@@ 2 2 -124.149561680726379
@@ 2 3 -124.138158511393684
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9665 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2960 %
Double Excitation Contribution (+/-): 0.1710 % / 0.5330 %
||T1||/||T2|| : 11.8763
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.917880 |
| 2 1 | 2 3 | 64 | | -0.336603 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.020174 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.199295
Printed all double excitations greater than 0.016781
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7863 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0257 %
Double Excitation Contribution (+/-): 0.7839 % / 2.1905 %
||T1||/||T2|| : 5.7115
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 | 94 | | -0.384034 |
| 1 2 | 2 1 | 95 | | -0.250643 |
| 1 2 | 3 1 | 96 | | -0.220417 |
| 2 1 | 1 2 | 32 | | 0.779251 |
| 2 1 | 2 2 | 33 | | -0.253877 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | (+) 7234 | -0.034739 |
| 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | 0.035380 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | (-) 7203 | 0.035506 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.197003
Printed all double excitations greater than 0.034493
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.0966 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9011 %
Double Excitation Contribution (+/-): 0.7831 % / 2.3158 %
||T1||/||T2|| : 5.5919
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 | 94 | | 0.635943 |
| 1 2 | 2 1 | 95 | | 0.455002 |
| 1 2 | 3 1 | 96 | | 0.340235 |
| 2 1 | 1 2 | 32 | | 0.441298 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 28 20 1 3 | 121 130 | (-) 21277 | 0.043177 |
| 4 1 3 1 | 4 20 1 3 | 152 130 | (-) 21308 | 0.037131 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9619
Printed all single excitations greater than 0.196877
Printed all double excitations greater than 0.035207
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 55432
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 63
Start vector guessed from diagonal
... selected element no. 64
Start vector guessed from diagonal
... selected element no. 32
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1917280277 5.2171850243
2 0.3078347442 8.3766094974
3 0.3590352446 9.7698459852
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.243976087853497
@@ 3 2 -124.127869371316834
@@ 3 3 -124.076668870928614
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2172 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1734 %
Double Excitation Contribution : 6.8266 %
||T1||/||T2|| : 3.6944
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | -0.250681 |
| 3 1 | 1 3 | 63 | | 0.888341 |
| 3 1 | 2 3 | 64 | | -0.242446 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 12 44 2 1 | 43 44 | 7095 | -0.052315 |
| 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.079513 |
| 4 1 2 1 | 3 44 1 1 | 96 44 | 7148 | 0.057497 |
| 4 1 2 1 | 5 44 1 1 | 98 44 | 7150 | 0.075147 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.070276 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.193053
Printed all double excitations greater than 0.052256
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3766 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6387 %
Double Excitation Contribution : 9.3613 %
||T1||/||T2|| : 3.1116
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 | 110 | | -0.705712 |
| 1 3 | 2 1 | 111 | | -0.496896 |
| 1 3 | 3 1 | 112 | | -0.362122 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 42 3 3 | 90 152 | 24854 | 0.062145 |
| 3 1 1 1 | 30 42 3 3 | 92 152 | 24856 | 0.067169 |
| 3 1 1 1 | 12 43 1 3 | 12 153 | 24940 | 0.099233 |
| 3 1 1 1 | 13 44 3 3 | 75 154 | 25167 | 0.069708 |
| 1 1 3 1 | 36 42 1 3 | 145 152 | 24909 | 0.084090 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9520
Printed all single excitations greater than 0.190409
Printed all double excitations greater than 0.061193
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.7698 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5198 %
Double Excitation Contribution : 7.4802 %
||T1||/||T2|| : 3.5169
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.870523 |
| 3 1 | 2 2 | 33 | | -0.215909 |
| 3 1 | 1 3 | 63 | | 0.300370 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | -0.057855 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.058318 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.076446 |
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.083897 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | -0.055181 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | 0.069478 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9603
Printed all single excitations greater than 0.192374
Printed all double excitations greater than 0.054700
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 110700
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 63
Start vector guessed from diagonal
... selected element no. 64
Start vector guessed from diagonal
... selected element no. 32
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1090175197 2.9665176140
2 0.2861424348 7.7863317316
3 0.2975456041 8.0966277535
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.326686595814010
@@ 3 2 -124.149561680726393
@@ 3 3 -124.138158511393698
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9665 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2960 %
Double Excitation Contribution (+/-): 0.1710 % / 0.5330 %
||T1||/||T2|| : 11.8763
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.917880 |
| 3 1 | 2 3 | 64 | | -0.336603 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | -0.020174 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.199295
Printed all double excitations greater than 0.016781
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7863 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0257 %
Double Excitation Contribution (+/-): 0.7839 % / 2.1905 %
||T1||/||T2|| : 5.7115
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 | 110 | | -0.384034 |
| 1 3 | 2 1 | 111 | | -0.250643 |
| 1 3 | 3 1 | 112 | | -0.220417 |
| 3 1 | 1 2 | 32 | | 0.779251 |
| 3 1 | 2 2 | 33 | | -0.253877 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | 0.035506 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | 0.035380 |
| 2 2 3 1 | 15 10 1 3 | 94 72 | (+) 45132 | 0.034739 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.197003
Printed all double excitations greater than 0.034493
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.0966 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9011 %
Double Excitation Contribution (+/-): 0.7831 % / 2.3158 %
||T1||/||T2|| : 5.5919
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 | 110 | | 0.635943 |
| 1 3 | 2 1 | 111 | | 0.455002 |
| 1 3 | 3 1 | 112 | | 0.340235 |
| 3 1 | 1 2 | 32 | | 0.441298 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 12 43 1 3 | 12 153 | (-) 24940 | 0.043177 |
| 1 1 3 1 | 36 42 1 3 | 145 152 | (-) 24909 | 0.037131 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9619
Printed all single excitations greater than 0.196877
Printed all double excitations greater than 0.035207
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 51976
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 80
Start vector guessed from diagonal
... selected element no. 49
Start vector guessed from diagonal
... selected element no. 50
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2039590398 5.5500077942
2 0.2058388247 5.6011593430
3 0.4457580164 12.1296926484
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.231745075739084
@@ 4 2 -124.229865290853013
@@ 4 3 -123.989946099127607
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5500 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.5246 %
Double Excitation Contribution : 12.4754 %
||T1||/||T2|| : 2.6487
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 | 80 | | 0.636236 |
| 3 2 | 1 1 | 49 | | 0.636171 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.108019 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.100391 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.100382 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.108028 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9236
Printed all single excitations greater than 0.187109
Printed all double excitations greater than 0.070641
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.6012 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.2120 %
Double Excitation Contribution : 11.7880 %
||T1||/||T2|| : 2.7355
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 | 80 | | 0.638900 |
| 3 2 | 1 1 | 49 | | -0.638885 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 9 46 1 2 | 9 101 | 37905 | 0.069271 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | 44942 | -0.069272 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.096662 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.096664 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.096662 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.096664 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9292
Printed all single excitations greater than 0.187842
Printed all double excitations greater than 0.068667
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.1297 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.2492 %
Double Excitation Contribution : 11.7508 %
||T1||/||T2|| : 2.7404
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 81 | | 0.633909 |
| 3 2 | 2 1 | 50 | | 0.633696 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 21 48 1 2 | 69 103 | 38185 | -0.102695 |
| 2 1 3 1 | 21 48 1 2 | 100 103 | 38216 | -0.092540 |
| 3 2 2 2 | 18 2 1 1 | 66 167 | 45222 | -0.092569 |
| 2 2 3 2 | 18 2 1 1 | 97 167 | 45253 | -0.102728 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9174
Printed all single excitations greater than 0.187882
Printed all double excitations greater than 0.068559
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 103842
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 80
Start vector guessed from diagonal
... selected element no. 49
Start vector guessed from diagonal
... selected element no. 50
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2033244178 5.5327388521
2 0.2056059471 5.5948224225
3 0.4463488013 12.1457687230
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.232379697703422
@@ 4 2 -124.230098168402989
@@ 4 3 -123.989355314237585
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5327 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7082 %
Double Excitation Contribution (+/-): 1.3249 % / 2.9669 %
||T1||/||T2|| : 4.7223
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 | 80 | | 0.665389 |
| 3 2 | 1 1 | 49 | | 0.665339 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.047894 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.043891 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.043887 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.047898 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9454
Printed all single excitations greater than 0.195661
Printed all double excitations greater than 0.041434
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5948 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4485 %
Double Excitation Contribution (+/-): 1.3479 % / 3.2036 %
||T1||/||T2|| : 4.5794
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 | 80 | | 0.664840 |
| 3 2 | 1 1 | 49 | | -0.664774 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | -0.054264 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.046270 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | -0.046266 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.054268 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9456
Printed all single excitations greater than 0.195396
Printed all double excitations greater than 0.042668
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.1458 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2848 %
Double Excitation Contribution (+/-): 1.6128 % / 3.1024 %
||T1||/||T2|| : 4.4953
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 81 | | 0.660077 |
| 3 2 | 2 1 | 50 | | 0.659291 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 21 48 1 2 | 69 103 | (-) 38185 | 0.053003 |
| 2 1 3 1 | 21 48 1 2 | 100 103 | (-) 38216 | 0.047723 |
| 3 2 2 2 | 18 2 1 1 | 66 167 | (-) 45222 | 0.047781 |
| 2 2 3 2 | 18 2 1 1 | 97 167 | (-) 45253 | 0.053067 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9384
Printed all single excitations greater than 0.195228
Printed all double excitations greater than 0.043429
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 227
Number of t2 amplitudes : 59043
Total number of amplitudes in ccsd : 59270
Iter. 1: Coupled cluster RSTAR energy : -124.4357041155080026
Iter. 1: Coupled cluster CCSD energy : -124.4143455027273433
Iter. 2: Coupled cluster CCSD energy : -124.4238473234631925
Iter. 3: Coupled cluster CCSD energy : -124.4316556335779893
Iter. 4: Coupled cluster CCSD energy : -124.4308787024667140
Iter. 5: Coupled cluster CCSD energy : -124.4310571774528995
Iter. 6: Coupled cluster CCSD energy : -124.4308846602940406
Iter. 7: Coupled cluster CCSD energy : -124.4308032570054365
Iter. 8: Coupled cluster CCSD energy : -124.4307982870794973
Iter. 9: Coupled cluster CCSD energy : -124.4308045035442518
Iter. 10: Coupled cluster CCSD energy : -124.4308011690718132
Iter. 11: Coupled cluster CCSD energy : -124.4308020134543682
Iter. 12: Coupled cluster CCSD energy : -124.4308018353370358
Iter. 13: Coupled cluster CCSD energy : -124.4308019531865739
Iter. 14: Coupled cluster CCSD energy : -124.4308016279119755
Iter. 15: Coupled cluster CCSD energy : -124.4308015930598685
Iter. 16: Coupled cluster CCSD energy : -124.4308016554934682
Iter. 17: Coupled cluster CCSD energy : -124.4308016505595447
CCSD energy converged to within 0.10D-07 is -124.430801650560
Final 2-norm of the CC vector function: 1.45137219D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.0552296561
Total RSTAR energy: -124.4357041155
Total CCSD energy: -124.4308016506
+--------------------------------------------+
! 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: 59270
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 0.2460550828 6.6954993960
2 0.2609008491 7.0994732446
3 0.3403348782 9.2609831315
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.184746567719387
@@ 1 2 -124.169900801495302
@@ 1 3 -124.090466772330288
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6955 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0053 %
Double Excitation Contribution : 7.9947 %
||T1||/||T2|| : 3.3924
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 | 166 | | 0.653796 |
| 3 3 | 1 1 | 197 | | -0.653796 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 3 1 3 | 166 113 | 13808 | -0.067620 |
| 3 1 3 1 | 1 3 1 3 | 197 113 | 19419 | 0.067620 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9295
Printed all single excitations greater than 0.191839
Printed all double excitations greater than 0.056550
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0995 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1758 %
Double Excitation Contribution : 7.8242 %
||T1||/||T2|| : 3.4323
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | -0.293543 |
| 1 1 | 3 3 | 113 | | -0.197848 |
| 2 2 | 1 1 | 166 | | 0.589362 |
| 3 3 | 1 1 | 197 | | 0.589362 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | -0.075840 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9087
Printed all single excitations greater than 0.192016
Printed all double excitations greater than 0.055944
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2610 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8116 %
Double Excitation Contribution : 8.1884 %
||T1||/||T2|| : 3.3485
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.789843 |
| 1 1 | 3 3 | 113 | | 0.222172 |
| 2 2 | 1 1 | 166 | | 0.280029 |
| 3 3 | 1 1 | 197 | | 0.280029 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 3 2 | 113 56 | 6384 | 0.061564 |
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | 0.062260 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | 0.065541 |
| 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | -0.059200 |
| 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | -0.059200 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9214
Printed all single excitations greater than 0.191637
Printed all double excitations greater than 0.057231
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 118313
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 0.2308619325 6.2820727461
2 0.2363121349 6.4303802958
3 0.2423737646 6.5953256313
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.199939718010057
@@ 1 2 -124.194489515675031
@@ 1 3 -124.188427885946282
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2821 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6267 %
Double Excitation Contribution (+/-): 0.4170 % / 0.9563 %
||T1||/||T2|| : 8.4746
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.619399 |
| 1 1 | 2 3 | 112 | | 0.435745 |
| 1 1 | 3 3 | 113 | | 0.483045 |
| 2 2 | 1 1 | 166 | | 0.264969 |
| 3 3 | 1 1 | 197 | | 0.264969 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 57 56 | (-) 1652 | 0.005634 |
| 1 1 1 1 | 8 1 2 2 | 63 56 | (-) 2009 | 0.006594 |
| 1 1 1 1 | 1 1 3 2 | 111 56 | (-) 6161 | 0.009616 |
| 1 1 1 1 | 2 1 3 2 | 112 56 | (-) 6272 | 0.012322 |
| 1 1 1 1 | 3 1 3 2 | 113 56 | (+) 6384 | 0.010542 |
| 1 1 1 1 | 3 1 3 2 | 113 56 | (-) 6384 | 0.013086 |
| 1 1 1 1 | 6 1 3 2 | 116 56 | (-) 6726 | -0.005113 |
| 1 1 1 1 | 15 1 3 2 | 125 56 | (-) 7806 | 0.005620 |
| 1 1 1 1 | 3 2 2 2 | 58 57 | (-) 1710 | -0.007674 |
| 1 1 1 1 | 8 2 2 2 | 63 57 | (-) 2010 | 0.005303 |
| 1 1 1 1 | 1 2 3 2 | 111 57 | (-) 6162 | 0.006379 |
| 1 1 1 1 | 2 2 3 2 | 112 57 | (-) 6273 | 0.009007 |
| 1 1 1 1 | 3 2 3 2 | 113 57 | (-) 6385 | 0.014699 |
| 1 1 1 1 | 6 2 3 2 | 116 57 | (-) 6727 | -0.004693 |
| 1 1 1 1 | 8 2 3 2 | 118 57 | (-) 6960 | -0.004959 |
| 1 1 1 1 | 2 3 3 2 | 112 58 | (-) 6274 | 0.007542 |
| 1 1 1 1 | 5 3 3 2 | 115 58 | (-) 6613 | 0.006541 |
| 1 1 1 1 | 6 3 3 2 | 116 58 | (+) 6728 | -0.005417 |
| 1 1 1 1 | 6 3 3 2 | 116 58 | (-) 6728 | -0.005294 |
| 1 1 1 1 | 11 3 3 2 | 121 58 | (-) 7318 | 0.004751 |
| 1 1 1 1 | 15 3 3 2 | 125 58 | (-) 7808 | 0.005413 |
| 1 1 1 1 | 3 5 3 2 | 113 60 | (-) 6388 | 0.005897 |
| 1 1 1 1 | 3 7 3 2 | 113 62 | (-) 6390 | -0.004732 |
| 1 1 1 1 | 3 11 3 2 | 113 66 | (-) 6394 | 0.004957 |
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.009232 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | (-) 6666 | 0.009435 |
| 1 1 1 1 | 8 1 3 3 | 118 111 | (-) 7014 | 0.005950 |
| 1 1 1 1 | 11 1 3 3 | 121 111 | (-) 7371 | 0.006811 |
| 1 1 1 1 | 13 1 3 3 | 123 111 | (-) 7614 | -0.006637 |
| 1 1 1 1 | 5 2 3 3 | 115 112 | (-) 6667 | 0.004870 |
| 1 1 1 1 | 7 2 3 3 | 117 112 | (-) 6898 | 0.005691 |
| 1 1 1 1 | 11 2 3 3 | 121 112 | (-) 7372 | 0.004961 |
| 1 1 1 1 | 13 2 3 3 | 123 112 | (-) 7615 | -0.005234 |
| 1 1 1 1 | 5 3 3 3 | 115 113 | (-) 6668 | 0.007056 |
| 1 1 1 1 | 6 3 3 3 | 116 113 | (-) 6783 | 0.005662 |
| 1 1 1 1 | 13 3 3 3 | 123 113 | (-) 7616 | -0.010004 |
| 2 1 2 1 | 1 1 1 2 | 166 56 | (+) 13751 | 0.015825 |
| 2 1 2 1 | 1 1 1 2 | 166 56 | (-) 13751 | 0.009194 |
| 2 1 2 1 | 3 1 1 2 | 168 56 | (+) 14084 | 0.007243 |
| 2 1 2 1 | 3 1 1 2 | 168 56 | (-) 14084 | 0.005322 |
| 2 1 2 1 | 5 1 1 2 | 170 56 | (+) 14421 | -0.005896 |
| 2 1 2 1 | 5 1 1 2 | 170 56 | (-) 14421 | -0.007397 |
| 2 1 2 1 | 1 2 1 2 | 166 57 | (+) 13752 | 0.006719 |
| 2 1 2 1 | 1 2 1 2 | 166 57 | (-) 13752 | 0.010647 |
| 2 1 2 1 | 5 2 1 2 | 170 57 | (-) 14422 | -0.004867 |
| 2 1 2 1 | 1 3 1 2 | 166 58 | (+) 13753 | 0.014676 |
| 2 1 2 1 | 3 3 1 2 | 168 58 | (+) 14086 | 0.006413 |
| 2 1 2 1 | 5 3 1 2 | 170 58 | (+) 14423 | -0.004752 |
| 2 1 2 1 | 5 3 1 2 | 170 58 | (-) 14423 | -0.005949 |
| 2 1 2 1 | 1 8 1 2 | 166 63 | (+) 13758 | -0.006301 |
| 2 1 2 1 | 1 1 1 3 | 166 111 | (+) 13806 | -0.011668 |
| 2 1 2 1 | 1 1 1 3 | 166 111 | (-) 13806 | 0.009353 |
| 2 1 2 1 | 1 2 1 3 | 166 112 | (+) 13807 | -0.009490 |
| 2 1 2 1 | 1 2 1 3 | 166 112 | (-) 13807 | 0.010285 |
| 2 1 2 1 | 2 2 1 3 | 167 112 | (-) 13973 | -0.005650 |
| 2 1 2 1 | 1 3 1 3 | 166 113 | (+) 13808 | -0.015215 |
| 2 1 2 1 | 1 3 1 3 | 166 113 | (-) 13808 | 0.012207 |
| 2 1 2 1 | 2 3 1 3 | 167 113 | (+) 13974 | 0.005990 |
| 2 1 2 1 | 1 6 1 3 | 166 116 | (-) 13811 | -0.005845 |
| 2 1 2 1 | 1 8 1 3 | 166 118 | (-) 13813 | -0.005804 |
| 2 1 2 1 | 1 13 1 3 | 166 123 | (-) 13818 | 0.005946 |
| 2 1 2 1 | 1 15 1 3 | 166 125 | (-) 13820 | 0.005378 |
| 3 1 3 1 | 1 1 1 2 | 197 56 | (+) 19362 | 0.015825 |
| 3 1 3 1 | 1 1 1 2 | 197 56 | (-) 19362 | 0.009194 |
| 3 1 3 1 | 3 1 1 2 | 199 56 | (+) 19757 | 0.007243 |
| 3 1 3 1 | 3 1 1 2 | 199 56 | (-) 19757 | 0.005322 |
| 3 1 3 1 | 5 1 1 2 | 201 56 | (+) 20156 | -0.005896 |
| 3 1 3 1 | 5 1 1 2 | 201 56 | (-) 20156 | -0.007397 |
| 3 1 3 1 | 1 2 1 2 | 197 57 | (+) 19363 | 0.006719 |
| 3 1 3 1 | 1 2 1 2 | 197 57 | (-) 19363 | 0.010647 |
| 3 1 3 1 | 5 2 1 2 | 201 57 | (-) 20157 | -0.004867 |
| 3 1 3 1 | 1 3 1 2 | 197 58 | (+) 19364 | 0.014676 |
| 3 1 3 1 | 3 3 1 2 | 199 58 | (+) 19759 | 0.006413 |
| 3 1 3 1 | 5 3 1 2 | 201 58 | (+) 20158 | -0.004752 |
| 3 1 3 1 | 5 3 1 2 | 201 58 | (-) 20158 | -0.005949 |
| 3 1 3 1 | 1 8 1 2 | 197 63 | (+) 19369 | -0.006301 |
| 3 1 3 1 | 1 1 1 3 | 197 111 | (+) 19417 | -0.011668 |
| 3 1 3 1 | 1 1 1 3 | 197 111 | (-) 19417 | 0.009353 |
| 3 1 3 1 | 1 2 1 3 | 197 112 | (+) 19418 | -0.009490 |
| 3 1 3 1 | 1 2 1 3 | 197 112 | (-) 19418 | 0.010285 |
| 3 1 3 1 | 2 2 1 3 | 198 112 | (-) 19615 | -0.005650 |
| 3 1 3 1 | 1 3 1 3 | 197 113 | (+) 19419 | -0.015215 |
| 3 1 3 1 | 1 3 1 3 | 197 113 | (-) 19419 | 0.012207 |
| 3 1 3 1 | 2 3 1 3 | 198 113 | (+) 19616 | 0.005990 |
| 3 1 3 1 | 1 6 1 3 | 197 116 | (-) 19422 | -0.005845 |
| 3 1 3 1 | 1 8 1 3 | 197 118 | (-) 19424 | -0.005804 |
| 3 1 3 1 | 1 13 1 3 | 197 123 | (-) 19429 | 0.005946 |
| 3 1 3 1 | 1 15 1 3 | 197 125 | (-) 19431 | 0.005378 |
| 2 2 2 2 | 3 1 1 1 | 168 166 | (-) 14194 | -0.005787 |
| 2 2 2 2 | 5 1 1 1 | 170 166 | (-) 14531 | 0.007979 |
| 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.015434 |
| 3 2 3 2 | 3 1 1 1 | 199 166 | (+) 19867 | -0.005625 |
| 3 2 3 2 | 5 1 1 1 | 201 166 | (+) 20266 | 0.005374 |
| 3 2 3 2 | 5 1 1 1 | 201 166 | (-) 20266 | 0.005824 |
| 3 2 3 2 | 1 3 1 1 | 197 168 | (+) 19474 | -0.005625 |
| 3 2 3 2 | 1 5 1 1 | 197 170 | (+) 19476 | 0.005374 |
| 3 2 3 2 | 1 5 1 1 | 197 170 | (-) 19476 | -0.005824 |
| 3 3 3 3 | 3 1 1 1 | 199 197 | (-) 19898 | -0.005787 |
| 3 3 3 3 | 5 1 1 1 | 201 197 | (-) 20297 | 0.007979 |
| 2 2 1 1 | 1 1 3 2 | 63 32 | (-) 27863 | -0.010146 |
| 2 2 1 1 | 2 1 3 2 | 64 32 | (-) 27926 | 0.005505 |
| 2 2 1 1 | 3 1 3 2 | 65 32 | (-) 27990 | -0.011260 |
| 2 2 1 1 | 6 1 3 2 | 68 32 | (-) 28188 | 0.008176 |
| 2 2 1 1 | 1 2 3 2 | 63 33 | (-) 27864 | 0.006812 |
| 2 2 1 1 | 3 2 3 2 | 65 33 | (-) 27991 | 0.006190 |
| 2 2 1 1 | 6 2 3 2 | 68 33 | (-) 28189 | -0.005151 |
| 2 2 1 1 | 1 3 3 2 | 63 34 | (-) 27865 | -0.006245 |
| 2 2 1 1 | 1 6 3 2 | 63 37 | (-) 27868 | 0.005903 |
| 2 2 1 1 | 3 1 3 3 | 65 63 | (-) 28021 | -0.010523 |
| 2 2 1 1 | 6 1 3 3 | 68 63 | (-) 28219 | 0.006350 |
| 2 2 1 1 | 3 2 3 3 | 65 64 | (-) 28022 | 0.004881 |
| 1 2 2 1 | 1 1 1 2 | 94 32 | (-) 30281 | -0.005570 |
| 1 2 2 1 | 1 1 1 3 | 94 63 | (-) 30312 | -0.008517 |
| 1 2 2 1 | 2 1 1 3 | 95 63 | (-) 30406 | -0.005235 |
| 1 2 2 1 | 3 1 1 3 | 96 63 | (-) 30501 | -0.006331 |
| 1 2 2 1 | 4 1 1 3 | 97 63 | (-) 30597 | 0.006001 |
| 1 2 2 1 | 1 2 1 3 | 94 64 | (-) 30313 | 0.004817 |
| 4 2 3 1 | 1 1 1 3 | 149 63 | (-) 36967 | 0.006001 |
| 3 3 1 1 | 1 1 3 2 | 63 32 | (-) 41393 | -0.010146 |
| 3 3 1 1 | 2 1 3 2 | 64 32 | (-) 41456 | 0.005505 |
| 3 3 1 1 | 3 1 3 2 | 65 32 | (-) 41520 | -0.011260 |
| 3 3 1 1 | 6 1 3 2 | 68 32 | (-) 41718 | 0.008176 |
| 3 3 1 1 | 1 2 3 2 | 63 33 | (-) 41394 | 0.006812 |
| 3 3 1 1 | 3 2 3 2 | 65 33 | (-) 41521 | 0.006190 |
| 3 3 1 1 | 6 2 3 2 | 68 33 | (-) 41719 | -0.005151 |
| 3 3 1 1 | 1 3 3 2 | 63 34 | (-) 41395 | -0.006245 |
| 3 3 1 1 | 1 6 3 2 | 63 37 | (-) 41398 | 0.005903 |
| 3 3 1 1 | 3 1 3 3 | 65 63 | (-) 41551 | -0.010523 |
| 3 3 1 1 | 6 1 3 3 | 68 63 | (-) 41749 | 0.006350 |
| 3 3 1 1 | 3 2 3 3 | 65 64 | (-) 41552 | 0.004881 |
| 4 3 2 1 | 1 1 1 3 | 94 63 | (-) 43842 | 0.006001 |
| 1 3 3 1 | 1 1 1 2 | 110 32 | (-) 45435 | -0.005570 |
| 1 3 3 1 | 1 1 1 3 | 110 63 | (-) 45466 | -0.008517 |
| 1 3 3 1 | 2 1 1 3 | 111 63 | (-) 45576 | -0.005235 |
| 1 3 3 1 | 3 1 1 3 | 112 63 | (-) 45687 | -0.006331 |
| 1 3 3 1 | 4 1 1 3 | 113 63 | (-) 45799 | -0.006001 |
| 1 3 3 1 | 1 2 1 3 | 110 64 | (-) 45467 | 0.004817 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.198622
Printed all double excitations greater than 0.004687
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4304 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7880 %
Double Excitation Contribution (+/-): 0.7488 % / 1.4632 %
||T1||/||T2|| : 6.6489
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | -0.376774 |
| 1 1 | 2 3 | 112 | | -0.263953 |
| 1 1 | 3 3 | 113 | | -0.285705 |
| 2 2 | 1 1 | 166 | | 0.560338 |
| 3 3 | 1 1 | 197 | | 0.560338 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.031525 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9603
Printed all single excitations greater than 0.197776
Printed all double excitations greater than 0.029746
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.5953 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1671 %
Double Excitation Contribution (+/-): 0.8384 % / 1.9945 %
||T1||/||T2|| : 5.8566
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 | 166 | | 0.671064 |
| 3 3 | 1 1 | 197 | | -0.671064 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 3 1 3 | 166 113 | (-) 13808 | 0.035377 |
| 3 1 3 1 | 1 3 1 3 | 197 113 | (-) 19419 | -0.035377 |
| 3 2 3 2 | 1 1 1 1 | 197 166 | (-) 19472 | -0.044786 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9514
Printed all single excitations greater than 0.197147
Printed all double excitations greater than 0.033662
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 55432
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 0.2005095098 5.4561413096
2 0.3151226882 8.5749245431
3 0.3641554916 9.9091749941
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.230292140733084
@@ 2 2 -124.115678962316437
@@ 2 3 -124.066646158960793
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4561 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8409 %
Double Excitation Contribution : 7.1591 %
||T1||/||T2|| : 3.6012
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | -0.209154 |
| 2 1 | 1 3 | 63 | | 0.894808 |
| 2 1 | 2 3 | 64 | | -0.248633 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 32 1 2 | 28 87 | 14132 | 0.058130 |
| 1 1 2 1 | 3 44 1 1 | 96 44 | 7148 | 0.073065 |
| 1 1 2 1 | 4 44 1 1 | 97 44 | 7149 | 0.057699 |
| 1 1 2 1 | 5 44 1 1 | 98 44 | 7150 | 0.092619 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.192708
Printed all double excitations greater than 0.053513
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5749 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1659 %
Double Excitation Contribution : 8.8341 %
||T1||/||T2|| : 3.2124
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 | 94 | | -0.688960 |
| 1 2 | 2 1 | 95 | | -0.464274 |
| 1 2 | 3 1 | 96 | | -0.426376 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 20 3 3 | 66 130 | 21222 | 0.072430 |
| 2 1 1 1 | 6 20 3 3 | 68 130 | 21224 | 0.077309 |
| 1 1 2 1 | 38 21 1 3 | 131 131 | 21451 | 0.061350 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9418
Printed all single excitations greater than 0.190962
Printed all double excitations greater than 0.059444
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.9092 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.2451 %
Double Excitation Contribution : 12.7549 %
||T1||/||T2|| : 2.6154
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.861678 |
| 2 1 | 2 2 | 33 | | -0.209197 |
| 2 1 | 1 3 | 63 | | 0.223292 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.137619 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.124878 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.158539 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | 0.084730 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9502
Printed all single excitations greater than 0.186810
Printed all double excitations greater than 0.071428
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 110700
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 0.1177885932 3.2051906656
2 0.2943832925 8.0105768759
3 0.3056922757 8.3183099648
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.313013057342033
@@ 2 2 -124.136418358107463
@@ 2 3 -124.125109374832732
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2052 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2543 %
Double Excitation Contribution (+/-): 0.1111 % / 0.6346 %
||T1||/||T2|| : 11.5370
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.915800 |
| 2 1 | 2 3 | 64 | | -0.336278 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 32 1 2 | 28 87 | (-) 14132 | -0.021392 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.199253
Printed all double excitations greater than 0.017271
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0106 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3958 %
Double Excitation Contribution (+/-): 0.4114 % / 2.1928 %
||T1||/||T2|| : 6.1155
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 | 94 | | -0.522815 |
| 1 2 | 2 1 | 95 | | -0.343754 |
| 1 2 | 3 1 | 96 | | -0.343661 |
| 2 1 | 1 2 | 32 | | 0.616217 |
| 2 1 | 2 2 | 33 | | -0.201266 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.036476 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.040866 |
| 1 1 2 1 | 5 44 1 1 | 98 44 | (-) 7150 | 0.032759 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.197379
Printed all double excitations greater than 0.032275
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3183 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1364 %
Double Excitation Contribution (+/-): 0.4178 % / 2.4458 %
||T1||/||T2|| : 5.8242
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 | 94 | | 0.507762 |
| 1 2 | 2 1 | 95 | | 0.351993 |
| 1 2 | 3 1 | 96 | | 0.316847 |
| 2 1 | 1 2 | 32 | | 0.639064 |
| 2 1 | 2 2 | 33 | | -0.201279 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.036776 |
| 1 1 2 1 | 3 44 1 1 | 96 44 | (-) 7148 | 0.034582 |
| 1 1 2 1 | 5 44 1 1 | 98 44 | (-) 7150 | 0.040892 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.197116
Printed all double excitations greater than 0.033844
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 55432
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 0.2005095098 5.4561413096
2 0.3151226882 8.5749245431
3 0.3641554916 9.9091749941
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.230292140733084
@@ 3 2 -124.115678962316451
@@ 3 3 -124.066646158960793
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4561 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8409 %
Double Excitation Contribution : 7.1591 %
||T1||/||T2|| : 3.6012
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | -0.209154 |
| 3 1 | 1 3 | 63 | | 0.894808 |
| 3 1 | 2 3 | 64 | | -0.248633 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 32 1 2 | 28 87 | 14132 | 0.058130 |
| 4 1 2 1 | 3 44 1 1 | 96 44 | 7148 | 0.073065 |
| 4 1 2 1 | 4 44 1 1 | 97 44 | 7149 | 0.057699 |
| 4 1 2 1 | 5 44 1 1 | 98 44 | 7150 | 0.092619 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.192708
Printed all double excitations greater than 0.053513
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5749 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1659 %
Double Excitation Contribution : 8.8341 %
||T1||/||T2|| : 3.2124
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 | 110 | | -0.688960 |
| 1 3 | 2 1 | 111 | | -0.464274 |
| 1 3 | 3 1 | 112 | | -0.426376 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 42 3 3 | 90 152 | 24854 | 0.072430 |
| 3 1 1 1 | 30 42 3 3 | 92 152 | 24856 | 0.077309 |
| 1 1 3 1 | 46 43 1 3 | 155 153 | 25083 | 0.061350 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9418
Printed all single excitations greater than 0.190962
Printed all double excitations greater than 0.059444
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.9092 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.2451 %
Double Excitation Contribution : 12.7549 %
||T1||/||T2|| : 2.6154
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.861678 |
| 3 1 | 2 2 | 33 | | -0.209197 |
| 3 1 | 1 3 | 63 | | 0.223292 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.137619 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.124878 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.158539 |
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.084730 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9502
Printed all single excitations greater than 0.186810
Printed all double excitations greater than 0.071428
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 110700
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 0.1177885932 3.2051906656
2 0.2943832925 8.0105768759
3 0.3056922757 8.3183099648
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.313013057342033
@@ 3 2 -124.136418358107463
@@ 3 3 -124.125109374832746
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2052 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2543 %
Double Excitation Contribution (+/-): 0.1111 % / 0.6346 %
||T1||/||T2|| : 11.5370
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.915800 |
| 3 1 | 2 3 | 64 | | -0.336278 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 32 1 2 | 28 87 | (-) 14132 | -0.021392 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.199253
Printed all double excitations greater than 0.017271
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0106 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3958 %
Double Excitation Contribution (+/-): 0.4114 % / 2.1928 %
||T1||/||T2|| : 6.1155
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 | 110 | | -0.522815 |
| 1 3 | 2 1 | 111 | | -0.343754 |
| 1 3 | 3 1 | 112 | | -0.343661 |
| 3 1 | 1 2 | 32 | | 0.616217 |
| 3 1 | 2 2 | 33 | | -0.201266 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.036476 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.040866 |
| 4 1 2 1 | 5 44 1 1 | 98 44 | (-) 7150 | 0.032759 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.197379
Printed all double excitations greater than 0.032275
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3183 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1364 %
Double Excitation Contribution (+/-): 0.4178 % / 2.4458 %
||T1||/||T2|| : 5.8242
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 | 110 | | 0.507762 |
| 1 3 | 2 1 | 111 | | 0.351993 |
| 1 3 | 3 1 | 112 | | 0.316847 |
| 3 1 | 1 2 | 32 | | 0.639064 |
| 3 1 | 2 2 | 33 | | -0.201279 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.036776 |
| 4 1 2 1 | 3 44 1 1 | 96 44 | (-) 7148 | 0.034582 |
| 4 1 2 1 | 5 44 1 1 | 98 44 | (-) 7150 | 0.040892 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.197116
Printed all double excitations greater than 0.033844
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 51976
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 0.2460557963 6.6955188097
2 0.2479591624 6.7473120371
3 0.4143743724 11.2757002533
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.184745854279640
@@ 4 2 -124.182842488135861
@@ 4 3 -124.016427278189383
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6955 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3190 %
Double Excitation Contribution : 8.6810 %
||T1||/||T2|| : 3.2434
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 | 80 | | 0.651342 |
| 3 2 | 1 1 | 49 | | 0.651342 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 9 46 1 2 | 9 101 | 37905 | -0.067352 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | 44942 | -0.067352 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9260
Printed all single excitations greater than 0.191122
Printed all double excitations greater than 0.058927
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7473 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1875 %
Double Excitation Contribution : 7.8125 %
||T1||/||T2|| : 3.4351
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 | 80 | | 0.654562 |
| 3 2 | 1 1 | 49 | | -0.654562 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 9 46 1 2 | 9 101 | 37905 | 0.067987 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | 44942 | -0.067987 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9307
Printed all single excitations greater than 0.192029
Printed all double excitations greater than 0.055902
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.2757 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.4572 %
Double Excitation Contribution : 87.5428 %
||T1||/||T2|| : 0.3772
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 33 | | 0.320045 |
| 4 1 | 2 3 | 34 | | 0.108092 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 2 | 63 32 | 5147 | -0.202485 |
| 3 2 1 1 | 1 1 2 3 | 32 63 | 10200 | -0.202485 |
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.772365 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.255819 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.255819 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.070590
Printed all double excitations greater than 0.187129
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 103842
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 0.2423723467 6.5952870481
2 0.2460147978 6.6944031836
3 0.3931635049 10.6985231887
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.188429303854079
@@ 4 2 -124.184786852783247
@@ 4 3 -124.037638145675174
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5953 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1671 %
Double Excitation Contribution (+/-): 0.8383 % / 1.9946 %
||T1||/||T2|| : 5.8565
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 | 80 | | 0.671067 |
| 3 2 | 1 1 | 49 | | 0.671067 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 9 46 1 2 | 9 101 | (-) 37905 | 0.035381 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | (-) 44942 | 0.035381 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9503
Printed all single excitations greater than 0.197147
Printed all double excitations greater than 0.033663
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6944 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8710 %
Double Excitation Contribution (+/-): 0.8426 % / 2.2864 %
||T1||/||T2|| : 5.5641
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 | 80 | | 0.670906 |
| 3 2 | 1 1 | 49 | | -0.670906 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 9 46 1 2 | 9 101 | (-) 37905 | -0.035391 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | (-) 44942 | 0.035391 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9501
Printed all single excitations greater than 0.196846
Printed all double excitations greater than 0.035378
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6985 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.7718 %
Double Excitation Contribution (+/-): 4.5509 % / 91.6773 %
||T1||/||T2|| : 0.1980
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 | 80 | | 0.134035 |
| 3 2 | 1 1 | 49 | | -0.134035 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | -0.798426 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.281915 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.281915 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9123
Printed all single excitations greater than 0.038842
Printed all double excitations greater than 0.196192
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 227
Number of t2 amplitudes : 59043
Total number of amplitudes in ccsd : 59270
Iter. 1: Coupled cluster RSTAR energy : -124.4308016505595447
Iter. 1: Coupled cluster CC3 energy : -124.4502037990682481
Iter. 2: Coupled cluster CC3 energy : -124.4489759403517439
Iter. 3: Coupled cluster CC3 energy : -124.4502819206268782
Iter. 4: Coupled cluster CC3 energy : -124.4510478842631329
Iter. 5: Coupled cluster CC3 energy : -124.4510696296012640
Iter. 6: Coupled cluster CC3 energy : -124.4509909496982516
Iter. 7: Coupled cluster CC3 energy : -124.4510167140151253
Iter. 8: Coupled cluster CC3 energy : -124.4510154263153936
Iter. 9: Coupled cluster CC3 energy : -124.4510152274229426
Iter. 10: Coupled cluster CC3 energy : -124.4510162331285699
Iter. 11: Coupled cluster CC3 energy : -124.4510164307390596
Iter. 12: Coupled cluster CC3 energy : -124.4510164331452984
CC3 energy converged to within 0.10D-07 is -124.451016433145
Final 2-norm of the CC vector function: 2.20990117D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.0552296561
Total RSTAR energy: -124.4308016506
Total CC3 energy: -124.4510164331
+--------------------------------------------+
! 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: 59270
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= 0.340335
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2172310718 5.9111581580
2 0.2197348552 5.9792895679
3 0.3295046790 8.9662784200
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.233785361310439
@@ 1 2 -124.231281577993585
@@ 1 3 -124.121511754118941
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9112 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.5849 %
Double Excitation Contribution : 17.4151 %
||T1||/||T2|| : 2.1776
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 | 166 | | 0.614993 |
| 3 3 | 1 1 | 197 | | -0.614993 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 166 111 | 13806 | -0.087138 |
| 2 1 2 1 | 1 2 1 3 | 166 112 | 13807 | -0.084444 |
| 2 1 2 1 | 1 3 1 3 | 166 113 | 13808 | -0.106197 |
| 3 1 3 1 | 1 1 1 3 | 197 111 | 19417 | 0.087138 |
| 3 1 3 1 | 1 2 1 3 | 197 112 | 19418 | 0.084444 |
| 3 1 3 1 | 1 3 1 3 | 197 113 | 19419 | 0.106197 |
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.122096 |
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | 0.122096 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9156
Printed all single excitations greater than 0.181752
Printed all double excitations greater than 0.083463
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9793 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.8534 %
Double Excitation Contribution : 22.1466 %
||T1||/||T2|| : 1.8749
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | -0.191756 |
| 2 2 | 1 1 | 166 | | 0.556670 |
| 3 3 | 1 1 | 197 | | 0.556670 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 3 1 3 | 166 113 | 13808 | -0.095549 |
| 3 1 3 1 | 1 3 1 3 | 197 113 | 19419 | -0.095549 |
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.122516 |
| 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | -0.232581 |
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.122516 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8712
Printed all single excitations greater than 0.176469
Printed all double excitations greater than 0.094120
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9663 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.8227 %
Double Excitation Contribution : 12.1773 %
||T1||/||T2|| : 2.6855
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.838574 |
| 1 1 | 2 3 | 112 | | 0.191132 |
| 1 1 | 3 3 | 113 | | 0.255197 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 3 2 | 113 56 | 6384 | 0.087014 |
| 2 1 2 1 | 1 1 1 2 | 166 56 | 13751 | 0.070015 |
| 3 1 3 1 | 1 1 1 2 | 197 56 | 19362 | 0.070015 |
| 2 2 1 1 | 1 1 3 3 | 63 63 | 27894 | 0.069832 |
| 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | -0.075014 |
| 3 3 1 1 | 1 1 3 3 | 63 63 | 41424 | 0.069832 |
| 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | -0.075014 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9183
Printed all single excitations greater than 0.187427
Printed all double excitations greater than 0.069792
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= 0.329505
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.217503 5.918559
2 0.220242 5.993098
3 0.329600 8.968884
Converged root to diff. -0.000096 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -124.121416017498149
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9186 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.6870 %
Double Excitation Contribution : 17.3130 %
||T1||/||T2|| : 2.1854
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 | 166 | | 0.615406 |
| 3 3 | 1 1 | 197 | | -0.615406 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 166 111 | 13806 | -0.086828 |
| 2 1 2 1 | 1 2 1 3 | 166 112 | 13807 | -0.084183 |
| 2 1 2 1 | 1 3 1 3 | 166 113 | 13808 | -0.105909 |
| 3 1 3 1 | 1 1 1 3 | 197 111 | 19417 | 0.086828 |
| 3 1 3 1 | 1 2 1 3 | 197 112 | 19418 | 0.084183 |
| 3 1 3 1 | 1 3 1 3 | 197 113 | 19419 | 0.105909 |
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.121375 |
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | 0.121375 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9157
Printed all single excitations greater than 0.181865
Printed all double excitations greater than 0.083218
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9931 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.0708 %
Double Excitation Contribution : 21.9292 %
||T1||/||T2|| : 1.8868
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | -0.192393 |
| 2 2 | 1 1 | 166 | | 0.557481 |
| 3 3 | 1 1 | 197 | | 0.557481 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 3 1 3 | 166 113 | 13808 | -0.095189 |
| 3 1 3 1 | 1 3 1 3 | 197 113 | 19419 | -0.095189 |
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.121682 |
| 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | -0.230563 |
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.121682 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8715
Printed all single excitations greater than 0.176715
Printed all double excitations greater than 0.093657
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9689 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.8614 %
Double Excitation Contribution : 12.1386 %
||T1||/||T2|| : 2.6904
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.838431 |
| 1 1 | 2 3 | 112 | | 0.191025 |
| 1 1 | 3 3 | 113 | | 0.254966 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 3 2 | 113 56 | 6384 | 0.086851 |
| 2 1 2 1 | 1 1 1 2 | 166 56 | 13751 | 0.069743 |
| 3 1 3 1 | 1 1 1 2 | 197 56 | 19362 | 0.069743 |
| 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | -0.074883 |
| 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | -0.074883 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9127
Printed all single excitations greater than 0.187469
Printed all double excitations greater than 0.069681
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= 0.220242
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.220062 5.988201
2 0.224749 6.115730
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= 0.224749
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.219967 5.985618
2 0.224587 6.111319
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= 0.224587
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.219969 5.985662
2 0.224592 6.111448
Converged root to diff. -0.000005 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -124.226424837573006
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9857 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.5970 %
Double Excitation Contribution : 16.4030 %
||T1||/||T2|| : 2.2575
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 | 166 | | 0.619120 |
| 3 3 | 1 1 | 197 | | -0.619120 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 166 111 | 13806 | -0.083778 |
| 2 1 2 1 | 1 2 1 3 | 166 112 | 13807 | -0.081541 |
| 2 1 2 1 | 1 3 1 3 | 166 113 | 13808 | -0.103160 |
| 3 1 3 1 | 1 1 1 3 | 197 111 | 19417 | 0.083778 |
| 3 1 3 1 | 1 2 1 3 | 197 112 | 19418 | 0.081541 |
| 3 1 3 1 | 1 3 1 3 | 197 113 | 19419 | 0.103160 |
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.115237 |
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | 0.115237 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9175
Printed all single excitations greater than 0.182863
Printed all double excitations greater than 0.081001
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1114 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.9043 %
Double Excitation Contribution : 20.0957 %
||T1||/||T2|| : 1.9940
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | -0.198013 |
| 2 2 | 1 1 | 166 | | 0.564111 |
| 3 3 | 1 1 | 197 | | 0.564111 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 3 1 3 | 166 113 | 13808 | -0.091868 |
| 3 1 3 1 | 1 3 1 3 | 197 113 | 19419 | -0.091868 |
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.114393 |
| 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | -0.213310 |
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.114393 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8742
Printed all single excitations greater than 0.178778
Printed all double excitations greater than 0.089657
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.219969
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.220065 5.988263
Converged root to diff. -0.000096 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -124.230951822509311
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9883 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.6322 %
Double Excitation Contribution : 16.3678 %
||T1||/||T2|| : 2.2604
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 | 166 | | 0.619254 |
| 3 3 | 1 1 | 197 | | -0.619254 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 166 111 | 13806 | -0.083682 |
| 2 1 2 1 | 1 2 1 3 | 166 112 | 13807 | -0.081465 |
| 2 1 2 1 | 1 3 1 3 | 166 113 | 13808 | -0.103057 |
| 3 1 3 1 | 1 1 1 3 | 197 111 | 19417 | 0.083682 |
| 3 1 3 1 | 1 2 1 3 | 197 112 | 19418 | 0.081465 |
| 3 1 3 1 | 1 3 1 3 | 197 113 | 19419 | 0.103057 |
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.114977 |
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | 0.114977 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9176
Printed all single excitations greater than 0.182901
Printed all double excitations greater than 0.080914
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 118313
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= 0.242374
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2143703463 5.8333138571
2 0.2190058968 5.9594536018
3 0.2309426704 6.2842697358
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.236646086817487
@@ 1 2 -124.232010536355176
@@ 1 3 -124.220073762706747
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8333 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2820 %
Double Excitation Contribution (+/-): 3.4962 % / 3.2217 %
||T1||/||T2|| : 3.7263
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 | 166 | | 0.649850 |
| 3 3 | 1 1 | 197 | | 0.649850 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 3 1 3 | 166 113 | (+) 13808 | -0.053475 |
| 2 1 2 1 | 1 3 1 3 | 166 113 | (-) 13808 | 0.052936 |
| 3 1 3 1 | 1 3 1 3 | 197 113 | (+) 19419 | -0.053475 |
| 3 1 3 1 | 1 3 1 3 | 197 113 | (-) 19419 | 0.052936 |
| 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.104662 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9311
Printed all single excitations greater than 0.193165
Printed all double excitations greater than 0.051838
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9595 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9573 %
Double Excitation Contribution (+/-): 2.0792 % / 4.9634 %
||T1||/||T2|| : 3.6331
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 | 166 | | 0.652489 |
| 3 3 | 1 1 | 197 | | -0.652489 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 3 1 3 | 166 113 | (-) 13808 | 0.055020 |
| 3 1 3 1 | 1 3 1 3 | 197 113 | (-) 19419 | -0.055020 |
| 3 2 3 2 | 1 1 1 1 | 197 166 | (-) 19472 | -0.112296 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9328
Printed all single excitations greater than 0.192829
Printed all double excitations greater than 0.053076
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.2843 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2958 %
Double Excitation Contribution (+/-): 0.3580 % / 1.3462 %
||T1||/||T2|| : 7.5947
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.681856 |
| 1 1 | 2 3 | 112 | | 0.477106 |
| 1 1 | 3 3 | 113 | | 0.517845 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 166 56 | (-) 13751 | 0.027288 |
| 3 1 3 1 | 1 1 1 2 | 197 56 | (-) 19362 | 0.027288 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.198289
Printed all double excitations greater than 0.026109
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= 0.230943
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.214542 5.837997
2 0.219210 5.965006
3 0.230991 6.285582
Converged root to diff. -0.000048 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -124.220025544616092
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8380 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3304 %
Double Excitation Contribution (+/-): 3.4627 % / 3.2069 %
||T1||/||T2|| : 3.7408
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 | 166 | | 0.649981 |
| 3 3 | 1 1 | 197 | | 0.649981 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 3 1 3 | 166 113 | (+) 13808 | -0.053326 |
| 2 1 2 1 | 1 3 1 3 | 166 113 | (-) 13808 | 0.052788 |
| 3 1 3 1 | 1 3 1 3 | 197 113 | (+) 19419 | -0.053326 |
| 3 1 3 1 | 1 3 1 3 | 197 113 | (-) 19419 | 0.052788 |
| 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.103812 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9311
Printed all single excitations greater than 0.193215
Printed all double excitations greater than 0.051651
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9650 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0063 %
Double Excitation Contribution (+/-): 2.0653 % / 4.9284 %
||T1||/||T2|| : 3.6467
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 | 166 | | 0.652695 |
| 3 3 | 1 1 | 197 | | -0.652695 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 3 1 3 | 166 113 | (-) 13808 | 0.054890 |
| 3 1 3 1 | 1 3 1 3 | 197 113 | (-) 19419 | -0.054890 |
| 3 2 3 2 | 1 1 1 1 | 197 166 | (-) 19472 | -0.111499 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9330
Printed all single excitations greater than 0.192880
Printed all double excitations greater than 0.052891
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.2856 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2985 %
Double Excitation Contribution (+/-): 0.3570 % / 1.3444 %
||T1||/||T2|| : 7.6008
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.681827 |
| 1 1 | 2 3 | 112 | | 0.477085 |
| 1 1 | 3 3 | 113 | | 0.517811 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 166 56 | (-) 13751 | 0.027248 |
| 3 1 3 1 | 1 1 1 2 | 197 56 | (-) 19362 | 0.027248 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.198291
Printed all double excitations greater than 0.026088
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= 0.219210
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.214727 5.843021
2 0.219425 5.970870
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= 0.219425
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.214730 5.843091
2 0.219428 5.970937
Converged root to diff. -0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -124.231588515587262
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8431 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3791 %
Double Excitation Contribution (+/-): 3.4291 % / 3.1918 %
||T1||/||T2|| : 3.7555
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 | 166 | | 0.650172 |
| 3 3 | 1 1 | 197 | | 0.650172 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 3 1 3 | 166 113 | (+) 13808 | -0.053165 |
| 2 1 2 1 | 1 3 1 3 | 166 113 | (-) 13808 | 0.052632 |
| 3 1 3 1 | 1 3 1 3 | 197 113 | (+) 19419 | -0.053165 |
| 3 1 3 1 | 1 3 1 3 | 197 113 | (-) 19419 | 0.052632 |
| 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.102983 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9313
Printed all single excitations greater than 0.193266
Printed all double excitations greater than 0.051462
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9709 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0561 %
Double Excitation Contribution (+/-): 2.0516 % / 4.8923 %
||T1||/||T2|| : 3.6608
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 | 166 | | 0.652902 |
| 3 3 | 1 1 | 197 | | -0.652902 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 3 1 3 | 166 113 | (-) 13808 | 0.054738 |
| 3 1 3 1 | 1 3 1 3 | 197 113 | (-) 19419 | -0.054738 |
| 3 2 3 2 | 1 1 1 1 | 197 166 | (-) 19472 | -0.110716 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9332
Printed all single excitations greater than 0.192931
Printed all double excitations greater than 0.052702
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.214730
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.214797 5.844936
Converged root to diff. -0.000068 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -124.236218968898100
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8449 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3973 %
Double Excitation Contribution (+/-): 3.4171 % / 3.1857 %
||T1||/||T2|| : 3.7610
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 | 166 | | 0.650238 |
| 3 3 | 1 1 | 197 | | 0.650238 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 3 1 3 | 166 113 | (+) 13808 | -0.053105 |
| 2 1 2 1 | 1 3 1 3 | 166 113 | (-) 13808 | 0.052570 |
| 3 1 3 1 | 1 3 1 3 | 197 113 | (+) 19419 | -0.053105 |
| 3 1 3 1 | 1 3 1 3 | 197 113 | (-) 19419 | 0.052570 |
| 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.102688 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9313
Printed all single excitations greater than 0.193285
Printed all double excitations greater than 0.051392
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 55432
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= 0.364155
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1951909769 5.3114166670
2 0.3037392983 8.2651667469
3 0.3407438426 9.2721116193
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.255825456236678
@@ 2 2 -124.147277134800063
@@ 2 3 -124.110272590505460
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3114 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.8885 %
Double Excitation Contribution : 11.1115 %
||T1||/||T2|| : 2.8284
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | -0.222890 |
| 2 1 | 1 3 | 63 | | 0.871388 |
| 2 1 | 2 3 | 64 | | -0.241519 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.074866 |
| 2 1 1 1 | 28 32 1 2 | 28 87 | 14132 | 0.066768 |
| 1 1 2 1 | 3 44 1 1 | 96 44 | 7148 | 0.091974 |
| 1 1 2 1 | 4 44 1 1 | 97 44 | 7149 | 0.071494 |
| 1 1 2 1 | 5 44 1 1 | 98 44 | 7150 | 0.113534 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.080544 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9541
Printed all single excitations greater than 0.188561
Printed all double excitations greater than 0.066668
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2652 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.6522 %
Double Excitation Contribution : 18.3478 %
||T1||/||T2|| : 2.1096
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 | 94 | | -0.648895 |
| 1 2 | 2 1 | 95 | | -0.416201 |
| 1 2 | 3 1 | 96 | | -0.410942 |
| 2 1 | 1 2 | 32 | | -0.186665 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 20 3 3 | 66 130 | 21222 | 0.109275 |
| 2 1 1 1 | 6 20 3 3 | 68 130 | 21224 | 0.110492 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.106958 |
| 1 1 2 1 | 28 20 1 3 | 121 130 | 21277 | 0.106582 |
| 4 1 3 1 | 4 20 1 3 | 152 130 | 21308 | 0.094696 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9241
Printed all single excitations greater than 0.180723
Printed all double excitations greater than 0.085669
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2721 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 72.0449 %
Double Excitation Contribution : 27.9551 %
||T1||/||T2|| : 1.6054
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.747902 |
| 2 1 | 2 2 | 33 | | -0.181760 |
| 2 1 | 1 3 | 63 | | 0.260679 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.178206 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.167186 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.192158 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.169647 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | 0.211575 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | 50247 | 0.112568 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9183
Printed all single excitations greater than 0.169759
Printed all double excitations greater than 0.105745
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= 0.340744
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.195344 5.315587
2 0.304002 8.272317
3 0.341300 9.287245
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= 0.341300
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.195340 5.315476
2 0.303995 8.272129
3 0.341287 9.286892
Converged root to diff. 0.000013 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -124.109729406079154
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3155 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.9818 %
Double Excitation Contribution : 11.0182 %
||T1||/||T2|| : 2.8418
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | -0.222573 |
| 2 1 | 1 3 | 63 | | 0.871958 |
| 2 1 | 2 3 | 64 | | -0.241681 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.074004 |
| 2 1 1 1 | 28 32 1 2 | 28 87 | 14132 | 0.066602 |
| 1 1 2 1 | 3 44 1 1 | 96 44 | 7148 | 0.091624 |
| 1 1 2 1 | 4 44 1 1 | 97 44 | 7149 | 0.071235 |
| 1 1 2 1 | 5 44 1 1 | 98 44 | 7150 | 0.113178 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.079808 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9544
Printed all single excitations greater than 0.188660
Printed all double excitations greater than 0.066387
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2721 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.8744 %
Double Excitation Contribution : 18.1256 %
||T1||/||T2|| : 2.1253
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 | 94 | | -0.650014 |
| 1 2 | 2 1 | 95 | | -0.417255 |
| 1 2 | 3 1 | 96 | | -0.411526 |
| 2 1 | 1 2 | 32 | | -0.184863 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 20 3 3 | 66 130 | 21222 | 0.108726 |
| 2 1 1 1 | 6 20 3 3 | 68 130 | 21224 | 0.110036 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.104892 |
| 1 1 2 1 | 28 20 1 3 | 121 130 | 21277 | 0.105648 |
| 4 1 3 1 | 4 20 1 3 | 152 130 | 21308 | 0.093617 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9247
Printed all single excitations greater than 0.180969
Printed all double excitations greater than 0.085148
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2869 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 72.3953 %
Double Excitation Contribution : 27.6047 %
||T1||/||T2|| : 1.6194
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.750593 |
| 2 1 | 2 2 | 33 | | -0.182415 |
| 2 1 | 1 3 | 63 | | 0.260657 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.178434 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.167178 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.192493 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.166580 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | 0.208600 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | 50247 | 0.110978 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9193
Printed all single excitations greater than 0.170171
Printed all double excitations greater than 0.105080
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= 0.303995
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.195577 5.321934
2 0.304392 8.282933
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= 0.304392
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.195575 5.321859
2 0.304388 8.282810
Converged root to diff. 0.000005 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -124.146628765971755
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3219 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.1207 %
Double Excitation Contribution : 10.8793 %
||T1||/||T2|| : 2.8621
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | -0.222009 |
| 2 1 | 1 3 | 63 | | 0.872842 |
| 2 1 | 2 3 | 64 | | -0.241895 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.072747 |
| 2 1 1 1 | 28 32 1 2 | 28 87 | 14132 | 0.066363 |
| 1 1 2 1 | 3 44 1 1 | 96 44 | 7148 | 0.091106 |
| 1 1 2 1 | 4 44 1 1 | 97 44 | 7149 | 0.070840 |
| 1 1 2 1 | 5 44 1 1 | 98 44 | 7150 | 0.112657 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.078713 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9548
Printed all single excitations greater than 0.188807
Printed all double excitations greater than 0.065968
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2828 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.2045 %
Double Excitation Contribution : 17.7955 %
||T1||/||T2|| : 2.1493
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 | 94 | | -0.651608 |
| 1 2 | 2 1 | 95 | | -0.419039 |
| 1 2 | 3 1 | 96 | | -0.412312 |
| 2 1 | 1 2 | 32 | | -0.182097 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 20 3 3 | 66 130 | 21222 | 0.107859 |
| 2 1 1 1 | 6 20 3 3 | 68 130 | 21224 | 0.109321 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.101785 |
| 1 1 2 1 | 28 20 1 3 | 121 130 | 21277 | 0.104225 |
| 4 1 3 1 | 4 20 1 3 | 152 130 | 21308 | 0.092005 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9255
Printed all single excitations greater than 0.181333
Printed all double excitations greater than 0.084369
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.195575
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.196207 5.339067
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.196207
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.196204 5.338969
Converged root to diff. 0.000004 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -124.254812911523871
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3390 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4729 %
Double Excitation Contribution : 10.5271 %
||T1||/||T2|| : 2.9154
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | -0.220736 |
| 2 1 | 1 3 | 63 | | 0.875037 |
| 2 1 | 2 3 | 64 | | -0.242441 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.069450 |
| 2 1 1 1 | 28 32 1 2 | 28 87 | 14132 | 0.065724 |
| 1 1 2 1 | 3 44 1 1 | 96 44 | 7148 | 0.089739 |
| 1 1 2 1 | 4 44 1 1 | 97 44 | 7149 | 0.069812 |
| 1 1 2 1 | 5 44 1 1 | 98 44 | 7150 | 0.111270 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.075825 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9557
Printed all single excitations greater than 0.189180
Printed all double excitations greater than 0.064891
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 110700
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= 0.305692
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1194445289 3.2502509683
2 0.2807624774 7.6399356437
3 0.2955412614 8.0420868150
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.331571904222869
@@ 2 2 -124.170253955767947
@@ 2 3 -124.155475171703600
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2503 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7839 %
Double Excitation Contribution (+/-): 0.2184 % / 0.9977 %
||T1||/||T2|| : 9.0127
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.916903 |
| 2 1 | 2 3 | 64 | | -0.330736 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.023165 |
| 2 1 1 1 | 28 32 1 2 | 28 87 | (-) 14132 | -0.025116 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | (-) 14240 | 0.027034 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.198780
Printed all double excitations greater than 0.022056
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6399 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3510 %
Double Excitation Contribution (+/-): 1.3865 % / 6.2625 %
||T1||/||T2|| : 3.4747
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 | 94 | | -0.256258 |
| 2 1 | 1 2 | 32 | | 0.828905 |
| 2 1 | 2 2 | 33 | | -0.271955 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.073360 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.056359 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.077125 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | (+) 14271 | 0.074553 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | -0.090954 |
| 1 1 2 1 | 5 44 1 1 | 98 44 | (-) 7150 | 0.064643 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.056045 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9286
Printed all single excitations greater than 0.192199
Printed all double excitations greater than 0.055314
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.0421 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4302 %
Double Excitation Contribution (+/-): 0.9817 % / 4.5881 %
||T1||/||T2|| : 4.1175
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 | 94 | | 0.666460 |
| 1 2 | 2 1 | 95 | | 0.432369 |
| 1 2 | 3 1 | 96 | | 0.432717 |
| 2 1 | 1 2 | 32 | | 0.300085 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 6 20 3 3 | 68 130 | (-) 21224 | 0.049317 |
| 1 1 2 1 | 28 20 1 3 | 121 130 | (-) 21277 | 0.051911 |
| 4 1 3 1 | 4 20 1 3 | 152 130 | (-) 21308 | 0.047467 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9570
Printed all single excitations greater than 0.194350
Printed all double excitations greater than 0.047201
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= 0.295541
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.119459 3.250647
2 0.280945 7.644889
3 0.295638 8.044707
Converged root to diff. -0.000096 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -124.155378893053481
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2506 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7875 %
Double Excitation Contribution (+/-): 0.2174 % / 0.9950 %
||T1||/||T2|| : 9.0265
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.916902 |
| 2 1 | 2 3 | 64 | | -0.330750 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.023074 |
| 2 1 1 1 | 28 32 1 2 | 28 87 | (-) 14132 | -0.025085 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | (-) 14240 | 0.026949 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.198784
Printed all double excitations greater than 0.022022
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6449 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4261 %
Double Excitation Contribution (+/-): 1.3675 % / 6.2064 %
||T1||/||T2|| : 3.4933
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 | 94 | | -0.258595 |
| 2 1 | 1 2 | 32 | | 0.828078 |
| 2 1 | 2 2 | 33 | | -0.271727 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.073071 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.056181 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.076896 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | (+) 14271 | 0.073577 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | -0.089947 |
| 1 1 2 1 | 5 44 1 1 | 98 44 | (-) 7150 | 0.064407 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.055491 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9282
Printed all single excitations greater than 0.192277
Printed all double excitations greater than 0.055042
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.0447 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4569 %
Double Excitation Contribution (+/-): 0.9746 % / 4.5686 %
||T1||/||T2|| : 4.1280
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 | 94 | | 0.665709 |
| 1 2 | 2 1 | 95 | | 0.431997 |
| 1 2 | 3 1 | 96 | | 0.432104 |
| 2 1 | 1 2 | 32 | | 0.303173 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 6 20 3 3 | 68 130 | (-) 21224 | 0.049148 |
| 1 1 2 1 | 28 20 1 3 | 121 130 | (-) 21277 | 0.051646 |
| 4 1 3 1 | 4 20 1 3 | 152 130 | (-) 21308 | 0.047173 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9569
Printed all single excitations greater than 0.194378
Printed all double excitations greater than 0.047088
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= 0.280945
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.119481 3.251246
2 0.281174 7.651123
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= 0.281174
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.119481 3.251252
2 0.281174 7.651144
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 -124.169842043789387
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2513 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7939 %
Double Excitation Contribution (+/-): 0.2158 % / 0.9903 %
||T1||/||T2|| : 9.0505
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.916894 |
| 2 1 | 2 3 | 64 | | -0.330804 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.022935 |
| 2 1 1 1 | 28 32 1 2 | 28 87 | (-) 14132 | -0.025049 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | (-) 14240 | 0.026777 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.198790
Printed all double excitations greater than 0.021965
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6511 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5323 %
Double Excitation Contribution (+/-): 1.3369 % / 6.1308 %
||T1||/||T2|| : 3.5201
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 | 94 | | -0.261580 |
| 2 1 | 1 2 | 32 | | 0.827111 |
| 2 1 | 2 2 | 33 | | -0.271420 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.072948 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.056113 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.076788 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | (+) 14271 | 0.071992 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | -0.088331 |
| 1 1 2 1 | 5 44 1 1 | 98 44 | (-) 7150 | 0.064130 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9261
Printed all single excitations greater than 0.192387
Printed all double excitations greater than 0.054654
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.119481
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.119698 3.257157
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.119698
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.119699 3.257162
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 -124.331317920598494
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2572 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8508 %
Double Excitation Contribution (+/-): 0.2018 % / 0.9474 %
||T1||/||T2|| : 9.2745
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.916805 |
| 2 1 | 2 3 | 64 | | -0.331315 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.021719 |
| 2 1 1 1 | 28 32 1 2 | 28 87 | (-) 14132 | -0.024670 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | (-) 14240 | 0.025050 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.198847
Printed all double excitations greater than 0.021440
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 55432
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= 0.364155
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1951909769 5.3114166670
2 0.3037392983 8.2651667469
3 0.3407438426 9.2721116193
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.255825456236693
@@ 3 2 -124.147277134800049
@@ 3 3 -124.110272590505488
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3114 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.8885 %
Double Excitation Contribution : 11.1115 %
||T1||/||T2|| : 2.8284
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | -0.222890 |
| 3 1 | 1 3 | 63 | | 0.871388 |
| 3 1 | 2 3 | 64 | | -0.241519 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.080544 |
| 3 1 1 1 | 28 32 1 2 | 28 87 | 14132 | 0.066768 |
| 4 1 2 1 | 3 44 1 1 | 96 44 | 7148 | 0.091974 |
| 4 1 2 1 | 4 44 1 1 | 97 44 | 7149 | 0.071494 |
| 4 1 2 1 | 5 44 1 1 | 98 44 | 7150 | 0.113534 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.074866 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9541
Printed all single excitations greater than 0.188561
Printed all double excitations greater than 0.066668
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2652 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.6522 %
Double Excitation Contribution : 18.3478 %
||T1||/||T2|| : 2.1096
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 | 110 | | -0.648895 |
| 1 3 | 2 1 | 111 | | -0.416201 |
| 1 3 | 3 1 | 112 | | -0.410942 |
| 3 1 | 1 2 | 32 | | -0.186665 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.106958 |
| 3 1 1 1 | 28 42 3 3 | 90 152 | 24854 | 0.109275 |
| 3 1 1 1 | 30 42 3 3 | 92 152 | 24856 | 0.110492 |
| 3 1 1 1 | 12 43 1 3 | 12 153 | 24940 | 0.106582 |
| 1 1 3 1 | 36 42 1 3 | 145 152 | 24909 | 0.094696 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9241
Printed all single excitations greater than 0.180723
Printed all double excitations greater than 0.085669
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2721 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 72.0449 %
Double Excitation Contribution : 27.9551 %
||T1||/||T2|| : 1.6054
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.747902 |
| 3 1 | 2 2 | 33 | | -0.181760 |
| 3 1 | 1 3 | 63 | | 0.260679 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.178206 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.167186 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.192158 |
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.211575 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | 0.169647 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | 45163 | 0.112568 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9183
Printed all single excitations greater than 0.169759
Printed all double excitations greater than 0.105745
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= 0.340744
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.195344 5.315587
2 0.304002 8.272317
3 0.341300 9.287245
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= 0.341300
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.195340 5.315476
2 0.303995 8.272129
3 0.341287 9.286892
Converged root to diff. 0.000013 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -124.109729406079168
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3155 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.9818 %
Double Excitation Contribution : 11.0182 %
||T1||/||T2|| : 2.8418
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | -0.222573 |
| 3 1 | 1 3 | 63 | | 0.871958 |
| 3 1 | 2 3 | 64 | | -0.241681 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.079808 |
| 3 1 1 1 | 28 32 1 2 | 28 87 | 14132 | 0.066602 |
| 4 1 2 1 | 3 44 1 1 | 96 44 | 7148 | 0.091624 |
| 4 1 2 1 | 4 44 1 1 | 97 44 | 7149 | 0.071235 |
| 4 1 2 1 | 5 44 1 1 | 98 44 | 7150 | 0.113178 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.074004 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9544
Printed all single excitations greater than 0.188660
Printed all double excitations greater than 0.066387
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2721 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.8744 %
Double Excitation Contribution : 18.1256 %
||T1||/||T2|| : 2.1253
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 | 110 | | -0.650014 |
| 1 3 | 2 1 | 111 | | -0.417255 |
| 1 3 | 3 1 | 112 | | -0.411526 |
| 3 1 | 1 2 | 32 | | -0.184863 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.104892 |
| 3 1 1 1 | 28 42 3 3 | 90 152 | 24854 | 0.108726 |
| 3 1 1 1 | 30 42 3 3 | 92 152 | 24856 | 0.110036 |
| 3 1 1 1 | 12 43 1 3 | 12 153 | 24940 | 0.105648 |
| 1 1 3 1 | 36 42 1 3 | 145 152 | 24909 | 0.093617 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9247
Printed all single excitations greater than 0.180969
Printed all double excitations greater than 0.085148
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2869 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 72.3953 %
Double Excitation Contribution : 27.6047 %
||T1||/||T2|| : 1.6194
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.750593 |
| 3 1 | 2 2 | 33 | | -0.182415 |
| 3 1 | 1 3 | 63 | | 0.260657 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.178434 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.167178 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.192493 |
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.208600 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | 0.166580 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | 45163 | 0.110978 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9193
Printed all single excitations greater than 0.170171
Printed all double excitations greater than 0.105080
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= 0.303995
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.195577 5.321934
2 0.304392 8.282933
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= 0.304392
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.195575 5.321859
2 0.304388 8.282810
Converged root to diff. 0.000005 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -124.146628765971755
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3219 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.1207 %
Double Excitation Contribution : 10.8793 %
||T1||/||T2|| : 2.8621
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | -0.222009 |
| 3 1 | 1 3 | 63 | | 0.872842 |
| 3 1 | 2 3 | 64 | | -0.241895 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.078713 |
| 3 1 1 1 | 28 32 1 2 | 28 87 | 14132 | 0.066363 |
| 4 1 2 1 | 3 44 1 1 | 96 44 | 7148 | 0.091106 |
| 4 1 2 1 | 4 44 1 1 | 97 44 | 7149 | 0.070840 |
| 4 1 2 1 | 5 44 1 1 | 98 44 | 7150 | 0.112657 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.072747 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9548
Printed all single excitations greater than 0.188807
Printed all double excitations greater than 0.065968
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2828 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.2045 %
Double Excitation Contribution : 17.7955 %
||T1||/||T2|| : 2.1493
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 | 110 | | -0.651608 |
| 1 3 | 2 1 | 111 | | -0.419039 |
| 1 3 | 3 1 | 112 | | -0.412312 |
| 3 1 | 1 2 | 32 | | -0.182097 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.101785 |
| 3 1 1 1 | 28 42 3 3 | 90 152 | 24854 | 0.107859 |
| 3 1 1 1 | 30 42 3 3 | 92 152 | 24856 | 0.109321 |
| 3 1 1 1 | 12 43 1 3 | 12 153 | 24940 | 0.104225 |
| 1 1 3 1 | 36 42 1 3 | 145 152 | 24909 | 0.092005 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9255
Printed all single excitations greater than 0.181333
Printed all double excitations greater than 0.084369
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.195575
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.196207 5.339067
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.196207
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.196204 5.338969
Converged root to diff. 0.000004 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -124.254812911523885
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3390 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4729 %
Double Excitation Contribution : 10.5271 %
||T1||/||T2|| : 2.9154
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | -0.220736 |
| 3 1 | 1 3 | 63 | | 0.875037 |
| 3 1 | 2 3 | 64 | | -0.242441 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.075825 |
| 3 1 1 1 | 28 32 1 2 | 28 87 | 14132 | 0.065724 |
| 4 1 2 1 | 3 44 1 1 | 96 44 | 7148 | 0.089739 |
| 4 1 2 1 | 4 44 1 1 | 97 44 | 7149 | 0.069812 |
| 4 1 2 1 | 5 44 1 1 | 98 44 | 7150 | 0.111270 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.069450 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9557
Printed all single excitations greater than 0.189180
Printed all double excitations greater than 0.064891
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 110700
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= 0.305692
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1194445289 3.2502509683
2 0.2807624774 7.6399356437
3 0.2955412614 8.0420868150
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.331571904222884
@@ 3 2 -124.170253955767961
@@ 3 3 -124.155475171703600
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2503 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7839 %
Double Excitation Contribution (+/-): 0.2184 % / 0.9977 %
||T1||/||T2|| : 9.0127
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.916903 |
| 3 1 | 2 3 | 64 | | -0.330736 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 32 1 2 | 28 87 | (-) 14132 | -0.025116 |
| 3 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.027034 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | -0.023165 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.198780
Printed all double excitations greater than 0.022056
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6399 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3510 %
Double Excitation Contribution (+/-): 1.3865 % / 6.2625 %
||T1||/||T2|| : 3.4747
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 | 110 | | -0.256258 |
| 3 1 | 1 2 | 32 | | 0.828905 |
| 3 1 | 2 2 | 33 | | -0.271955 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.073360 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.056359 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.077125 |
| 4 1 2 1 | 5 44 1 1 | 98 44 | (-) 7150 | 0.064643 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | -0.090954 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (+) 45163 | -0.074553 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.056045 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9286
Printed all single excitations greater than 0.192199
Printed all double excitations greater than 0.055314
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.0421 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4302 %
Double Excitation Contribution (+/-): 0.9817 % / 4.5881 %
||T1||/||T2|| : 4.1175
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 | 110 | | 0.666460 |
| 1 3 | 2 1 | 111 | | 0.432369 |
| 1 3 | 3 1 | 112 | | 0.432717 |
| 3 1 | 1 2 | 32 | | 0.300085 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 30 42 3 3 | 92 152 | (-) 24856 | 0.049317 |
| 3 1 1 1 | 12 43 1 3 | 12 153 | (-) 24940 | 0.051911 |
| 1 1 3 1 | 36 42 1 3 | 145 152 | (-) 24909 | 0.047467 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9570
Printed all single excitations greater than 0.194350
Printed all double excitations greater than 0.047201
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= 0.295541
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.119459 3.250647
2 0.280945 7.644889
3 0.295638 8.044707
Converged root to diff. -0.000096 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -124.155378893053467
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2506 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7875 %
Double Excitation Contribution (+/-): 0.2174 % / 0.9950 %
||T1||/||T2|| : 9.0265
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.916902 |
| 3 1 | 2 3 | 64 | | -0.330750 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 32 1 2 | 28 87 | (-) 14132 | -0.025085 |
| 3 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.026949 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | -0.023074 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.198784
Printed all double excitations greater than 0.022022
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6449 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4261 %
Double Excitation Contribution (+/-): 1.3675 % / 6.2064 %
||T1||/||T2|| : 3.4933
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 | 110 | | -0.258595 |
| 3 1 | 1 2 | 32 | | 0.828078 |
| 3 1 | 2 2 | 33 | | -0.271727 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.073071 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.056181 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.076896 |
| 4 1 2 1 | 5 44 1 1 | 98 44 | (-) 7150 | 0.064407 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | -0.089947 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (+) 45163 | -0.073577 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.055491 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9282
Printed all single excitations greater than 0.192277
Printed all double excitations greater than 0.055042
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.0447 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4569 %
Double Excitation Contribution (+/-): 0.9746 % / 4.5686 %
||T1||/||T2|| : 4.1280
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 | 110 | | 0.665709 |
| 1 3 | 2 1 | 111 | | 0.431997 |
| 1 3 | 3 1 | 112 | | 0.432104 |
| 3 1 | 1 2 | 32 | | 0.303173 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 30 42 3 3 | 92 152 | (-) 24856 | 0.049148 |
| 3 1 1 1 | 12 43 1 3 | 12 153 | (-) 24940 | 0.051646 |
| 1 1 3 1 | 36 42 1 3 | 145 152 | (-) 24909 | 0.047173 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9569
Printed all single excitations greater than 0.194378
Printed all double excitations greater than 0.047088
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= 0.280945
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.119481 3.251246
2 0.281174 7.651123
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= 0.281174
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.119481 3.251252
2 0.281174 7.651144
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 -124.169842043789401
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2513 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7939 %
Double Excitation Contribution (+/-): 0.2158 % / 0.9903 %
||T1||/||T2|| : 9.0505
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.916894 |
| 3 1 | 2 3 | 64 | | -0.330804 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 32 1 2 | 28 87 | (-) 14132 | -0.025049 |
| 3 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.026777 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | -0.022935 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.198790
Printed all double excitations greater than 0.021965
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6511 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5323 %
Double Excitation Contribution (+/-): 1.3369 % / 6.1308 %
||T1||/||T2|| : 3.5201
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 | 110 | | -0.261580 |
| 3 1 | 1 2 | 32 | | 0.827111 |
| 3 1 | 2 2 | 33 | | -0.271420 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.072948 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.056113 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.076788 |
| 4 1 2 1 | 5 44 1 1 | 98 44 | (-) 7150 | 0.064130 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | -0.088331 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (+) 45163 | -0.071992 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9261
Printed all single excitations greater than 0.192387
Printed all double excitations greater than 0.054654
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.119481
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.119698 3.257157
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.119698
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.119699 3.257162
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 -124.331317920598508
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2572 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8508 %
Double Excitation Contribution (+/-): 0.2018 % / 0.9474 %
||T1||/||T2|| : 9.2745
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.916805 |
| 3 1 | 2 3 | 64 | | -0.331315 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 32 1 2 | 28 87 | (-) 14132 | -0.024670 |
| 3 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.025050 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | -0.021719 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.198847
Printed all double excitations greater than 0.021440
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 51976
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= 0.414374
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2151768990 5.8552612723
2 0.2178816984 5.9288626068
3 0.3615512275 9.8383093636
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.235839534127422
@@ 4 2 -124.233134734770502
@@ 4 3 -124.089465205627221
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8553 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.0914 %
Double Excitation Contribution : 20.9086 %
||T1||/||T2|| : 1.9449
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 | 80 | | 0.601593 |
| 3 2 | 1 1 | 49 | | 0.601593 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 9 46 1 2 | 9 101 | 37905 | -0.106623 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | 44942 | -0.106623 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.126815 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.123622 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.123622 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.126815 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8996
Printed all single excitations greater than 0.177867
Printed all double excitations greater than 0.091452
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9289 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.8412 %
Double Excitation Contribution : 20.1588 %
||T1||/||T2|| : 1.9901
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 | 80 | | 0.604631 |
| 3 2 | 1 1 | 49 | | -0.604631 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 9 46 1 2 | 9 101 | 37905 | 0.106976 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | 44942 | -0.106976 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.122977 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.122977 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.122977 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.122977 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9025
Printed all single excitations greater than 0.178708
Printed all double excitations greater than 0.089797
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.8383 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.7182 %
Double Excitation Contribution : 93.2818 %
||T1||/||T2|| : 0.2684
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 33 | | 0.229863 |
| 4 1 | 2 3 | 34 | | 0.091484 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.852455 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.264059 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.264059 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9630
Printed all single excitations greater than 0.051839
Printed all double excitations greater than 0.193165
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= 0.361551
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.216671 5.895923
2 0.219303 5.967542
3 0.363409 9.888874
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= 0.363409
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.216620 5.894543
2 0.219256 5.966253
3 0.363346 9.887143
Converged root to diff. 0.000064 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -124.087670591732973
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8945 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.7719 %
Double Excitation Contribution : 20.2281 %
||T1||/||T2|| : 1.9859
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 | 80 | | 0.604360 |
| 3 2 | 1 1 | 49 | | 0.604360 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 9 46 1 2 | 9 101 | 37905 | -0.105186 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | 44942 | -0.105186 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.123412 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.119984 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.119984 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.123412 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9010
Printed all single excitations greater than 0.178630
Printed all double excitations greater than 0.089951
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9663 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.5366 %
Double Excitation Contribution : 19.4634 %
||T1||/||T2|| : 2.0342
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 | 80 | | 0.607446 |
| 3 2 | 1 1 | 49 | | -0.607446 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 9 46 1 2 | 9 101 | 37905 | 0.105586 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | 44942 | -0.105586 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.119172 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.119172 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.119172 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.119172 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9039
Printed all single excitations greater than 0.179484
Printed all double excitations greater than 0.088235
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.8871 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.8607 %
Double Excitation Contribution : 93.1393 %
||T1||/||T2|| : 0.2714
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 33 | | 0.232478 |
| 4 1 | 2 3 | 34 | | 0.092059 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.851244 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.264208 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.264208 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.052386
Printed all double excitations greater than 0.193017
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= 0.219256
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.220083 5.988759
2 0.222555 6.056037
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= 0.222555
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.220014 5.986874
2 0.222488 6.054201
Converged root to diff. 0.000067 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -124.228528645817008
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9869 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.3239 %
Double Excitation Contribution : 18.6761 %
||T1||/||T2|| : 2.0867
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 | 80 | | 0.610649 |
| 3 2 | 1 1 | 49 | | 0.610649 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 9 46 1 2 | 9 101 | 37905 | -0.101687 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | 44942 | -0.101687 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.115500 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.111561 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.111561 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.115500 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9045
Printed all single excitations greater than 0.180360
Printed all double excitations greater than 0.086432
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0542 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.1147 %
Double Excitation Contribution : 17.8853 %
||T1||/||T2|| : 2.1427
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 | 80 | | 0.613800 |
| 3 2 | 1 1 | 49 | | -0.613800 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 9 46 1 2 | 9 101 | 37905 | 0.102166 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | 44942 | -0.102166 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.110388 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.110388 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.110388 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.110388 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9073
Printed all single excitations greater than 0.181234
Printed all double excitations greater than 0.084582
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.220014
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.220065 5.988274
Converged root to diff. -0.000051 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -124.230951411300353
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9883 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.3471 %
Double Excitation Contribution : 18.6529 %
||T1||/||T2|| : 2.0883
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 | 80 | | 0.610738 |
| 3 2 | 1 1 | 49 | | 0.610738 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 9 46 1 2 | 9 101 | 37905 | -0.101637 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | 44942 | -0.101637 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.115370 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.111426 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.111426 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.115370 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9045
Printed all single excitations greater than 0.180385
Printed all double excitations greater than 0.086378
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 103842
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= 0.393164
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2157782637 5.8716252370
2 0.2172502430 5.9116798321
3 0.3181030221 8.6560235529
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.235238169471103
@@ 4 2 -124.233766190141452
@@ 4 3 -124.132913411038288
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8716 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1708 %
Double Excitation Contribution (+/-): 2.2864 % / 5.5428 %
||T1||/||T2|| : 3.4311
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 | 80 | | 0.649253 |
| 3 2 | 1 1 | 49 | | 0.649253 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 9 46 1 2 | 9 101 | (-) 37905 | 0.057347 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | (-) 44942 | 0.057347 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.064008 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.060407 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.060407 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.064008 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9301
Printed all single excitations greater than 0.192011
Printed all double excitations greater than 0.055961
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9117 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6901 %
Double Excitation Contribution (+/-): 2.3501 % / 5.9597 %
||T1||/||T2|| : 3.3217
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 | 80 | | 0.648010 |
| 3 2 | 1 1 | 49 | | -0.648010 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 9 46 1 2 | 9 101 | (-) 37905 | -0.057673 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | (-) 44942 | 0.057673 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | -0.066795 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.061494 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | -0.061494 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.066795 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9290
Printed all single excitations greater than 0.191510
Printed all double excitations greater than 0.057654
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.6560 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.8130 %
Double Excitation Contribution (+/-): 11.5248 % / 85.6622 %
||T1||/||T2|| : 0.1701
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 | 80 | | 0.114069 |
| 3 2 | 1 1 | 49 | | -0.114069 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 3 | 32 63 | (+) 10200 | -0.294419 |
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | -0.796958 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.271521 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.271521 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9462
Printed all single excitations greater than 0.033544
Printed all double excitations greater than 0.197167
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= 0.318103
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.217486 5.918103
2 0.219128 5.962771
3 0.321557 8.749999
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= 0.321557
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.217415 5.916150
2 0.219047 5.960573
3 0.321405 8.745868
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= 0.321405
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.217413 5.916101
2 0.219045 5.960526
3 0.321411 8.746051
Converged root to diff. -0.000007 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -124.129604965792694
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9161 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5773 %
Double Excitation Contribution (+/-): 2.1789 % / 5.2438 %
||T1||/||T2|| : 3.5316
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 | 80 | | 0.650937 |
| 3 2 | 1 1 | 49 | | 0.650937 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 9 46 1 2 | 9 101 | (-) 37905 | 0.056206 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | (-) 44942 | 0.056206 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.061020 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.057164 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.057164 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.061020 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9315
Printed all single excitations greater than 0.192434
Printed all double excitations greater than 0.054489
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9605 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1103 %
Double Excitation Contribution (+/-): 2.2372 % / 5.6524 %
||T1||/||T2|| : 3.4168
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 | 80 | | 0.649759 |
| 3 2 | 1 1 | 49 | | -0.649759 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 9 46 1 2 | 9 101 | (-) 37905 | -0.056495 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | (-) 44942 | 0.056495 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | -0.064064 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.058336 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | -0.058336 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.064064 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9305
Printed all single excitations greater than 0.191948
Printed all double excitations greater than 0.056177
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7461 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.8777 %
Double Excitation Contribution (+/-): 11.2623 % / 85.8600 %
||T1||/||T2|| : 0.1721
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 | 80 | | 0.115468 |
| 3 2 | 1 1 | 49 | | -0.115468 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 3 | 32 63 | (+) 10200 | -0.290840 |
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | -0.798399 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.272323 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.272323 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9471
Printed all single excitations greater than 0.033927
Printed all double excitations greater than 0.197101
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= 0.219045
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.219438 5.971203
2 0.221275 6.021204
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= 0.221275
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.219389 5.969866
2 0.221222 6.019746
Converged root to diff. 0.000054 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -124.229794828254910
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9699 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0487 %
Double Excitation Contribution (+/-): 2.0531 % / 4.8982 %
||T1||/||T2|| : 3.6587
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 | 80 | | 0.652881 |
| 3 2 | 1 1 | 49 | | 0.652881 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 9 46 1 2 | 9 101 | (-) 37905 | 0.054763 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | (-) 44942 | 0.054763 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.057494 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.053356 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.053356 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.057494 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9332
Printed all single excitations greater than 0.192923
Printed all double excitations greater than 0.052731
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0197 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5989 %
Double Excitation Contribution (+/-): 2.1048 % / 5.2963 %
||T1||/||T2|| : 3.5372
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 | 80 | | 0.651799 |
| 3 2 | 1 1 | 49 | | -0.651799 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 9 46 1 2 | 9 101 | (-) 37905 | -0.055015 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | (-) 44942 | 0.055015 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | -0.060814 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.054629 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | -0.054629 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.060814 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9323
Printed all single excitations greater than 0.192457
Printed all double excitations greater than 0.054410
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.219389
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.219432 5.971051
Converged root to diff. -0.000044 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -124.231584339316925
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9711 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0547 %
Double Excitation Contribution (+/-): 2.0515 % / 4.8937 %
||T1||/||T2|| : 3.6604
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 | 80 | | 0.652902 |
| 3 2 | 1 1 | 49 | | 0.652902 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 9 46 1 2 | 9 101 | (-) 37905 | 0.054743 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | (-) 44942 | 0.054743 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.057451 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.053319 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.053319 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.057451 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9332
Printed all single excitations greater than 0.192930
Printed all double excitations greater than 0.052708
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -124.0552296561
Total MP2 energy: -124.4230401743
Total CC2 energy: -124.4357041155
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2037883 | 5.54536 | 44726.360 | 86.98 |
| ^1A1 | 2 | 0.2039589 | 5.55000 | 44763.806 | 89.52 |
| ^1A1 | 3 | 0.3241350 | 8.82016 | 71139.399 | 94.01 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1991310 | 5.41863 | 43704.207 | 95.96 |
| ^3A1 | 2 | 0.2033210 | 5.53264 | 44623.790 | 95.71 |
| ^3A1 | 3 | 0.2305234 | 6.27286 | 50594.042 | 99.06 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1917280 | 5.21719 | 42079.438 | 93.17 |
| ^1B1 | 2 | 0.3078347 | 8.37661 | 67561.916 | 90.64 |
| ^1B1 | 3 | 0.3590352 | 9.76985 | 78799.127 | 92.52 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1090175 | 2.96652 | 23926.580 | 99.30 |
| ^3B1 | 2 | 0.2861424 | 7.78633 | 62801.005 | 97.03 |
| ^3B1 | 3 | 0.2975456 | 8.09663 | 65303.711 | 96.90 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1917280 | 5.21719 | 42079.438 | 93.17 |
| ^1B2 | 2 | 0.3078347 | 8.37661 | 67561.916 | 90.64 |
| ^1B2 | 3 | 0.3590352 | 9.76985 | 78799.127 | 92.52 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1090175 | 2.96652 | 23926.580 | 99.30 |
| ^3B2 | 2 | 0.2861424 | 7.78633 | 62801.005 | 97.03 |
| ^3B2 | 3 | 0.2975456 | 8.09663 | 65303.711 | 96.90 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2039590 | 5.55001 | 44763.835 | 87.52 |
| ^1A2 | 2 | 0.2058388 | 5.60116 | 45176.400 | 88.21 |
| ^1A2 | 3 | 0.4457580 | 12.12969 | 97832.575 | 88.25 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2033244 | 5.53274 | 44624.551 | 95.71 |
| ^3A2 | 2 | 0.2056059 | 5.59482 | 45125.289 | 95.45 |
| ^3A2 | 3 | 0.4463488 | 12.14577 | 97962.238 | 95.28 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.2319158247
2 ^1A1 -124.2317452084
3 ^1A1 -124.1115691607
1 ^3A1 -124.2365730957
2 ^3A1 -124.2323831649
3 ^3A1 -124.2051806940
1 ^1B1 -124.2439760879
2 ^1B1 -124.1278693713
3 ^1B1 -124.0766688709
1 ^3B1 -124.3266865958
2 ^3B1 -124.1495616807
3 ^3B1 -124.1381585114
1 ^1B2 -124.2439760879
2 ^1B2 -124.1278693713
3 ^1B2 -124.0766688709
1 ^3B2 -124.3266865958
2 ^3B2 -124.1495616807
3 ^3B2 -124.1381585114
1 ^1A2 -124.2317450757
2 ^1A2 -124.2298652909
3 ^1A2 -123.9899460991
1 ^3A2 -124.2323796977
2 ^3A2 -124.2300981684
3 ^3A2 -123.9893553142
Total SCF energy: -124.0552296561
Total RSTAR energy: -124.4357041155
Total CCSD energy: -124.4308016506
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2460551 | 6.69550 | 54002.848 | 92.01 |
| ^1A1 | 2 | 0.2609008 | 7.09947 | 57261.117 | 92.18 |
| ^1A1 | 3 | 0.3403349 | 9.26098 | 74694.871 | 91.81 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2308619 | 6.28207 | 50668.337 | 98.63 |
| ^3A1 | 2 | 0.2363121 | 6.43038 | 51864.518 | 97.79 |
| ^3A1 | 3 | 0.2423738 | 6.59533 | 53194.892 | 97.17 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2005095 | 5.45614 | 44006.750 | 92.84 |
| ^1B1 | 2 | 0.3151227 | 8.57492 | 69161.435 | 91.17 |
| ^1B1 | 3 | 0.3641555 | 9.90917 | 79922.892 | 87.25 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1177886 | 3.20519 | 25851.608 | 99.25 |
| ^3B1 | 2 | 0.2943833 | 8.01058 | 64609.664 | 97.40 |
| ^3B1 | 3 | 0.3056923 | 8.31831 | 67091.699 | 97.14 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2005095 | 5.45614 | 44006.750 | 92.84 |
| ^1B2 | 2 | 0.3151227 | 8.57492 | 69161.435 | 91.17 |
| ^1B2 | 3 | 0.3641555 | 9.90917 | 79922.892 | 87.25 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1177886 | 3.20519 | 25851.608 | 99.25 |
| ^3B2 | 2 | 0.2943833 | 8.01058 | 64609.664 | 97.40 |
| ^3B2 | 3 | 0.3056923 | 8.31831 | 67091.699 | 97.14 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2460558 | 6.69552 | 54003.005 | 91.32 |
| ^1A2 | 2 | 0.2479592 | 6.74731 | 54420.745 | 92.19 |
| ^1A2 | 3 | 0.4143744 | 11.27570 | 90944.662 | 12.46 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2423723 | 6.59529 | 53194.581 | 97.17 |
| ^3A2 | 2 | 0.2460148 | 6.69440 | 53994.007 | 96.87 |
| ^3A2 | 3 | 0.3931635 | 10.69852 | 86289.415 | 3.77 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.1847465677
2 ^1A1 -124.1699008015
3 ^1A1 -124.0904667723
1 ^3A1 -124.1999397180
2 ^3A1 -124.1944895157
3 ^3A1 -124.1884278859
1 ^1B1 -124.2302921407
2 ^1B1 -124.1156789623
3 ^1B1 -124.0666461590
1 ^3B1 -124.3130130573
2 ^3B1 -124.1364183581
3 ^3B1 -124.1251093748
1 ^1B2 -124.2302921407
2 ^1B2 -124.1156789623
3 ^1B2 -124.0666461590
1 ^3B2 -124.3130130573
2 ^3B2 -124.1364183581
3 ^3B2 -124.1251093748
1 ^1A2 -124.1847458543
2 ^1A2 -124.1828424881
3 ^1A2 -124.0164272782
1 ^3A2 -124.1884293039
2 ^3A2 -124.1847868528
3 ^3A2 -124.0376381457
Total SCF energy: -124.0552296561
Total RSTAR energy: -124.4308016506
Total CC3 energy: -124.4510164331
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2200646 | 5.98826 | 48298.599 | 83.63 |
| ^1A1 | 2 | 0.2245916 | 6.11145 | 49292.157 | 79.90 |
| ^1A1 | 3 | 0.3296004 | 8.96888 | 72338.929 | 87.86 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2147975 | 5.84494 | 47142.594 | 93.40 |
| ^3A1 | 2 | 0.2194279 | 5.97094 | 48158.861 | 93.06 |
| ^3A1 | 3 | 0.2309909 | 6.28558 | 50696.640 | 98.30 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1962035 | 5.33897 | 43061.695 | 89.47 |
| ^1B1 | 2 | 0.3043877 | 8.28281 | 66805.370 | 82.20 |
| ^1B1 | 3 | 0.3412870 | 9.28689 | 74903.844 | 72.40 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1196985 | 3.25716 | 26270.787 | 98.85 |
| ^3B1 | 2 | 0.2811744 | 7.65114 | 61710.645 | 92.53 |
| ^3B1 | 3 | 0.2956375 | 8.04471 | 64884.940 | 94.46 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1962035 | 5.33897 | 43061.695 | 89.47 |
| ^1B2 | 2 | 0.3043877 | 8.28281 | 66805.370 | 82.20 |
| ^1B2 | 3 | 0.3412870 | 9.28689 | 74903.844 | 72.40 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1196985 | 3.25716 | 26270.787 | 98.85 |
| ^3B2 | 2 | 0.2811744 | 7.65114 | 61710.645 | 92.53 |
| ^3B2 | 3 | 0.2956375 | 8.04471 | 64884.940 | 94.46 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2200650 | 5.98827 | 48298.689 | 81.35 |
| ^1A2 | 2 | 0.2224878 | 6.05420 | 48830.425 | 82.11 |
| ^1A2 | 3 | 0.3633458 | 9.88714 | 79745.194 | 6.86 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2194321 | 5.97105 | 48159.777 | 93.05 |
| ^3A2 | 2 | 0.2212216 | 6.01975 | 48552.530 | 92.60 |
| ^3A2 | 3 | 0.3214115 | 8.74605 | 70541.663 | 2.88 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.2309518225
2 ^1A1 -124.2264248376
3 ^1A1 -124.1214160175
1 ^3A1 -124.2362189689
2 ^3A1 -124.2315885156
3 ^3A1 -124.2200255446
1 ^1B1 -124.2548129115
2 ^1B1 -124.1466287660
3 ^1B1 -124.1097294061
1 ^3B1 -124.3313179206
2 ^3B1 -124.1698420438
3 ^3B1 -124.1553788931
1 ^1B2 -124.2548129115
2 ^1B2 -124.1466287660
3 ^1B2 -124.1097294061
1 ^3B2 -124.3313179206
2 ^3B2 -124.1698420438
3 ^3B2 -124.1553788931
1 ^1A2 -124.2309514113
2 ^1A2 -124.2285286458
3 ^1A2 -124.0876705917
1 ^3A2 -124.2315843393
2 ^3A2 -124.2297948283
3 ^3A2 -124.1296049658
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 58329.604 14639.775
Date and time (Linux) : Wed Jan 22 17:47:55 2020
Host name : nazare089.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 16 hours 12 minutes 17 seconds
Total wall time used in DALTON: 4 hours 4 minutes 3 seconds
Date and time (Linux) : Wed Jan 22 17:47:55 2020
Host name : nazare089.cluster
Reference in New Issue Copy Permalink