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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 11:42:55 2020
Host name : nazare053.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 1.600
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 5.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 5 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
Atomic type no. 2
--------------------
Nuclear charge: 9.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 9 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: C(oo,v)
Symmetry Independent Centres
----------------------------
9 : 0.00000000 0.00000000 0.58701211 Isotope 1
5 : 0.00000000 0.00000000 -1.01298789 Isotope 1
The following elements were found: X Y
SYMGRP: Point group information
-------------------------------
@ Full point group is: C(oo,v)
@ Represented as: C2v
@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
* Group multiplication table
| E C2z Oxz Oyz
-----+--------------------
E | E C2z Oxz Oyz
C2z | C2z E Oyz Oxz
Oxz | Oxz Oyz E C2z
Oyz | Oyz Oxz C2z E
* Character table
| E C2z Oxz Oyz
-----+--------------------
A1 | 1 1 1 1
B1 | 1 -1 1 -1
B2 | 1 -1 -1 1
A2 | 1 1 -1 -1
* Direct product table
| A1 B1 B2 A2
-----+--------------------
A1 | A1 B1 B2 A2
B1 | B1 A1 A2 B2
B2 | B2 A2 A1 B1
A2 | A2 B2 B1 A1
Isotopic Masses
---------------
B 11.009305
F 18.998403
Total mass: 30.007708 amu
Natural abundance: 80.100 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 2
Total number of atoms: 2
Basis set used is "cc-pVQZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
B 1 5.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
F 1 9.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
----------------------------------------------------------------------
total: 2 14.0000 166 140
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
B : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.0129878896
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.5870121104
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 B z 3
2 F z 6
Symmetry B1 ( 2)
3 B x 1
4 F x 4
Symmetry B2 ( 3)
5 B y 2
6 F y 5
Interatomic separations (in Angstrom):
--------------------------------------
B F
------ ------
B : 0.000000
F : 0.846684 0.000000
Max interatomic separation is 0.8467 Angstrom ( 1.6000 Bohr)
between atoms 2 and 1, "F " and "B ".
Min YX interatomic separation is 0.8467 Angstrom ( 1.6000 Bohr)
@ WARNING: Number of short HX and YX bond lengths: 0 1
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
@ WARNING: but "Angstrom" was not specified in .mol file
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F B 0.846684
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 4.996736 0.000000 1.000000 0.000000
IC 4.996736 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 101141.83 MHz ( 3.373728 cm-1)
@ Nuclear repulsion energy : 28.125000000000 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 0.21816954 0.55453164 1.84971843
Time used in DERHAM is 0.13 seconds
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 11673137 ( 24.0% )
HERMIT - Megabytes written: 133.668
Time used in TWOINT is 4.31 seconds
Total CPU time used in HERMIT: 4.62 seconds
Total wall time used in HERMIT: 1.17 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
-26.389175 -7.773590 -1.796923 -0.765023 -0.345017
-0.115372
Huckel EWMO eigenvalues for symmetry : 2
-0.820799 -0.219101
Huckel EWMO eigenvalues for symmetry : 3
-0.820799 -0.219101
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Jan 22 11:42:57 2020
Host name : nazare053.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 -123.156145134 3.97D+00 -1.23D+02 5 1 1 0
Virial theorem: -V/T = 1.985767
@ MULPOP B -0.34; F 0.34;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -123.645205052 1.11D+00 -4.89D-01 5 1 1 0
Virial theorem: -V/T = 1.962368
@ MULPOP B -0.24; F 0.24;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -123.680931388 2.66D-01 -3.57D-02 5 1 1 0
Virial theorem: -V/T = 1.976505
@ MULPOP B -0.27; F 0.27;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -123.685075758 8.15D-02 -4.14D-03 5 1 1 0
Virial theorem: -V/T = 1.973633
@ MULPOP B -0.20; F 0.20;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -123.685576374 1.66D-02 -5.01D-04 5 1 1 0
Virial theorem: -V/T = 1.974331
@ MULPOP B -0.19; F 0.19;
-----------------------------------------------------------------------------
@ 6 -123.685623524 3.12D-03 -4.72D-05 5 1 1 0
Virial theorem: -V/T = 1.974267
@ MULPOP B -0.18; F 0.18;
-----------------------------------------------------------------------------
@ 7 -123.685625440 4.97D-04 -1.92D-06 5 1 1 0
Virial theorem: -V/T = 1.974284
@ MULPOP B -0.18; F 0.18;
-----------------------------------------------------------------------------
@ 8 -123.685625478 6.71D-05 -3.73D-08 5 1 1 0
Virial theorem: -V/T = 1.974281
@ MULPOP B -0.18; F 0.18;
-----------------------------------------------------------------------------
@ 9 -123.685625478 8.28D-06 -5.49D-10 5 1 1 0
Virial theorem: -V/T = 1.974281
@ MULPOP B -0.18; F 0.18;
-----------------------------------------------------------------------------
@ 10 -123.685625478 9.89D-07 -5.80D-12 5 1 1 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -123.685625478293 9.89D-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 -26.45367670 -7.63717344 -1.93307382 -0.99940754 -0.35960927
0.10404439 0.16780093 0.35074413 0.37717468 0.46441345
0.57034678 0.64039106 0.94567912 1.04558052 1.20311429
1.22200852 1.30826083 1.40897542 1.57684293 2.04496091
2.07960666 2.41592260 2.43722931 2.63748221 2.83361066
2 B1 -0.95857091 0.11095621 0.29881718 0.44225316 0.63994419
0.80904278 1.22846013 1.25271020 1.47515602 1.58365163
2.10846699 2.59755275 3.22326392 3.34952596 3.84922097
3.94765937 4.06997887 4.67784362 5.09968384 5.11597033
5.74581841
3 B2 -0.95857091 0.11095621 0.29881718 0.44225316 0.63994419
0.80904278 1.22846013 1.25271020 1.47515602 1.58365163
2.10846699 2.59755275 3.22326392 3.34952596 3.84922097
3.94765937 4.06997887 4.67784362 5.09968384 5.11597033
5.74581841
4 A2 0.37717468 1.04558052 1.20311429 2.07960666 2.41592260
3.41890733 3.73809369 3.98624684 5.05951692 5.57954600
6.66221080 11.79130195 12.51776272 14.99115707 16.10116141
31.51986476
E(LUMO) : 0.10404439 au (symmetry 1)
- E(HOMO) : -0.35960927 au (symmetry 1)
------------------------------------------
gap : 0.46365367 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 2.376 0.902
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -123.685625478293
@ Nuclear repulsion: 28.125000000000
@ Electronic energy: -151.810625478293
@ Final gradient norm: 0.000000989389
Date and time (Linux) : Wed Jan 22 11:42:58 2020
Host name : nazare053.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 22Jan20 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :s 0.0001 0.9971 -0.0499 0.0212 -0.0027 -0.1109 0.1051
2 B :s 0.0006 0.0200 0.5324 -0.5167 0.6572 -0.6331 0.7251
3 B :s -0.0035 -0.0339 -0.0921 -0.0702 -0.1359 -3.6314 3.6913
4 B :s 0.0005 -0.0029 -0.3222 0.3525 0.1299 3.0236 -6.0715
5 B :s -0.0002 -0.0063 -0.1535 0.1763 0.3681 6.2111 -6.0271
6 B :pz 0.0007 0.0812 0.6526 -0.7153 -0.6673 0.2273 -0.1588
7 B :pz -0.0026 -0.0671 -0.1872 0.0633 0.0362 0.1212 0.2965
8 B :pz -0.0001 -0.0360 -0.3170 0.3451 0.1296 -2.1692 -3.1272
9 B :pz -0.0002 -0.0208 -0.1648 0.1868 0.0997 1.0321 1.5064
10 B :dxx 0.0001 -0.0014 -0.0084 0.0108 0.0097 0.1478 -0.1559
11 B :dyy 0.0001 -0.0014 -0.0084 0.0108 0.0097 0.1478 -0.1559
12 B :dzz -0.0001 0.0035 0.0236 -0.0302 -0.0054 0.1258 -0.1711
13 B :dxx -0.0000 -0.0022 0.0039 -0.0136 -0.0294 -1.1195 1.4010
14 B :dyy -0.0000 -0.0022 0.0039 -0.0136 -0.0294 -1.1195 1.4010
15 B :dzz 0.0002 -0.0143 0.0036 -0.0217 -0.0507 -1.1534 1.2943
16 B :dxx -0.0000 -0.0003 0.0001 -0.0050 -0.0226 -1.1684 1.3021
17 B :dyy -0.0000 -0.0003 0.0001 -0.0050 -0.0226 -1.1684 1.3021
18 B :dzz 0.0001 -0.0000 0.0046 -0.0104 -0.0484 -1.2179 1.2999
19 B :fxxz 0.0000 0.0017 0.0024 0.0018 0.0001 0.0177 0.0297
20 B :fyyz 0.0000 0.0017 0.0024 0.0018 0.0001 0.0177 0.0297
21 B :fzzz 0.0001 0.0033 0.0128 -0.0107 -0.0041 0.0124 0.0277
22 B :fxxz 0.0001 -0.0006 0.0013 -0.0038 -0.0023 0.1753 0.2704
23 B :fyyz 0.0001 -0.0006 0.0013 -0.0038 -0.0023 0.1753 0.2704
24 B :fzzz 0.0001 -0.0015 0.0050 -0.0075 -0.0057 0.1776 0.2826
25 B :g500 0.0000 -0.0000 -0.0005 0.0010 0.0017 0.0469 -0.0568
26 B :g500 0.0000 -0.0000 -0.0011 0.0020 0.0035 0.0938 -0.1136
27 B :g500 -0.0001 0.0004 -0.0005 0.0002 0.0034 0.0917 -0.1089
28 B :g500 0.0000 -0.0000 -0.0005 0.0010 0.0017 0.0469 -0.0568
29 B :g500 -0.0001 0.0004 -0.0005 0.0002 0.0034 0.0917 -0.1089
30 B :g500 -0.0000 0.0007 0.0021 -0.0029 0.0007 0.0453 -0.0503
31 F :s 1.0019 -0.0022 -0.0104 -0.0013 -0.0005 0.0061 0.0024
32 F :s 0.0100 0.0249 0.9292 0.2290 -0.1457 -0.0825 -0.0777
33 F :s 0.0005 0.0043 0.0063 -0.0024 -0.0145 -0.1121 -0.0982
34 F :s -0.0004 0.0014 -0.0753 0.1851 0.0236 0.0458 -0.0255
35 F :s -0.0053 -0.0013 -0.0979 0.1489 0.0994 1.2739 1.4294
36 F :pz -0.0058 -0.0240 -0.2453 0.9912 0.0719 -0.1133 -0.0140
37 F :pz 0.0031 0.0124 0.0236 -0.0014 -0.0033 0.0288 0.0181
38 F :pz -0.0015 -0.0427 -0.0438 -0.1443 -0.0105 -0.2290 -0.1246
39 F :pz 0.0015 0.0028 0.0376 -0.0943 -0.0464 -0.3345 -0.4772
45 F :dzz 0.0002 0.0033 0.0020 -0.0065 -0.0040 -0.0151 -0.0080
46 F :dxx 0.0003 0.0049 0.0072 0.0086 -0.0056 -0.0914 -0.0925
47 F :dyy 0.0003 0.0049 0.0072 0.0086 -0.0056 -0.0914 -0.0925
48 F :dzz 0.0009 0.0098 0.0295 0.0059 -0.0127 -0.0345 -0.0120
52 F :fxxz 0.0003 0.0050 0.0092 0.0022 -0.0031 0.0124 -0.0001
53 F :fyyz 0.0003 0.0050 0.0092 0.0022 -0.0031 0.0124 -0.0001
54 F :fzzz 0.0002 0.0035 0.0035 0.0067 -0.0001 0.0067 -0.0111
Orbital 8 9 10 11 12 13 14
1 B :s 0.1119 -0.0000 0.1915 -0.2369 -0.1209 -0.3270 -0.0000
2 B :s 0.2888 -0.0000 0.6405 -0.6243 -0.5932 -1.8452 -0.0000
3 B :s 2.3812 -0.0000 7.1786 -9.0787 -4.6299 -9.6878 -0.0000
4 B :s -16.8194 0.0000 0.3944 22.7775 -8.7244 31.6607 0.0000
5 B :s -3.0104 0.0000 -7.1807 7.4174 0.7380 4.8771 0.0000
6 B :pz 0.0369 -0.0000 0.0761 -0.6294 -0.1813 0.3644 -0.0000
7 B :pz -3.7225 0.0000 0.9180 -0.0339 -5.9079 4.8774 0.0000
8 B :pz 1.6261 -0.0000 8.2031 8.4203 7.7183 -6.9322 -0.0000
9 B :pz -0.3281 0.0000 -1.1486 -1.1300 0.3960 0.6349 0.0000
10 B :dxx -0.1553 0.1335 -0.2590 0.4030 0.0545 0.4752 0.3128
11 B :dyy -0.1553 -0.1335 -0.2590 0.4030 0.0545 0.4752 -0.3128
12 B :dzz -0.1808 -0.0000 -0.1900 0.3705 0.2838 0.2361 -0.0000
13 B :dxx 1.5684 -0.7584 1.7902 -3.5248 0.0093 -3.6968 -2.1880
14 B :dyy 1.5684 0.7584 1.7902 -3.5248 0.0093 -3.6968 2.1880
15 B :dzz 0.1148 0.0000 2.5262 -2.8994 -2.8447 -1.5943 0.0000
16 B :dxx 1.5355 0.6622 1.5066 -2.5560 -0.1510 -2.2239 0.5338
17 B :dyy 1.5355 -0.6622 1.5066 -2.5560 -0.1510 -2.2239 -0.5338
18 B :dzz 0.1525 0.0000 2.7774 -2.2719 1.5471 -1.2173 0.0000
19 B :fxxz 0.0211 0.0006 -0.0629 -0.0709 0.0275 0.0591 0.0137
20 B :fyyz 0.0211 -0.0006 -0.0629 -0.0709 0.0275 0.0591 -0.0137
21 B :fzzz -0.0363 0.0000 -0.0190 -0.0658 0.0047 0.0945 0.0000
22 B :fxxz -0.7359 0.0229 -0.3257 -0.5159 -1.3918 1.6757 -0.2185
23 B :fyyz -0.7359 -0.0229 -0.3257 -0.5159 -1.3918 1.6757 0.2185
24 B :fzzz -0.9558 0.0000 -0.2015 -0.5194 -1.3328 1.9531 0.0000
25 B :g500 -0.0631 0.0634 -0.0757 0.1445 -0.0111 0.1595 0.1672
26 B :g500 -0.1262 0.0000 -0.1513 0.2890 -0.0221 0.3189 0.0000
27 B :g500 -0.0604 0.0662 -0.1754 0.2505 0.1512 0.1838 0.1545
28 B :g500 -0.0631 -0.0634 -0.0757 0.1445 -0.0111 0.1595 -0.1672
29 B :g500 -0.0604 -0.0662 -0.1754 0.2505 0.1512 0.1838 -0.1545
30 B :g500 -0.0147 -0.0000 -0.0882 0.1037 0.1792 0.0479 -0.0000
31 F :s 0.0286 0.0000 -0.0475 -0.0218 -0.0128 -0.0317 0.0000
32 F :s 0.0782 0.0000 -0.4256 -0.2472 0.0028 -0.2038 0.0000
33 F :s -0.4848 -0.0000 0.7070 0.4044 -0.0662 0.4029 -0.0000
34 F :s 0.4292 0.0000 -0.0604 0.3610 0.8719 0.7333 0.0000
35 F :s 14.9282 -0.0000 -14.5879 -9.0721 10.8972 -19.0135 -0.0000
36 F :pz 0.1803 0.0000 -0.1688 0.0678 0.1031 0.2552 0.0000
37 F :pz 0.0238 -0.0000 -0.1206 -0.0510 -0.0485 0.0498 -0.0000
38 F :pz -1.1967 -0.0000 1.3655 0.5202 -0.8305 0.6075 -0.0000
39 F :pz -3.3319 0.0000 2.2162 2.0490 -7.5110 3.3548 0.0000
40 F :dxx -0.0129 0.0011 0.0188 0.0091 0.0005 0.0132 -0.0065
41 F :dyy -0.0129 -0.0011 0.0188 0.0091 0.0005 0.0132 0.0065
42 F :dzz -0.0063 0.0000 0.0093 0.0032 0.0128 0.0061 0.0000
43 F :dxx -0.0296 0.0036 0.0453 0.0304 0.0105 0.0308 -0.0062
44 F :dyy -0.0296 -0.0036 0.0453 0.0304 0.0105 0.0308 0.0062
45 F :dzz -0.0465 -0.0000 0.0753 0.0317 -0.0495 0.0180 -0.0000
46 F :dxx -0.4470 0.0044 0.6689 0.4332 -0.0255 0.5053 -0.0096
47 F :dyy -0.4470 -0.0044 0.6689 0.4332 -0.0255 0.5053 0.0096
48 F :dzz -0.2496 0.0000 0.4379 0.1886 0.5382 0.5371 0.0000
52 F :fxxz 0.0493 0.0029 -0.0727 -0.0196 -0.0040 -0.0420 -0.0004
53 F :fyyz 0.0493 -0.0029 -0.0727 -0.0196 -0.0040 -0.0420 0.0004
54 F :fzzz 0.0236 -0.0000 -0.0481 0.0181 -0.0640 -0.0354 -0.0000
56 F :g500 -0.0128 -0.0000 0.0163 0.0073 -0.0057 0.0119 -0.0000
57 F :g500 -0.0046 0.0003 0.0102 0.0073 0.0071 0.0038 -0.0019
59 F :g500 -0.0046 -0.0003 0.0102 0.0073 0.0071 0.0038 0.0019
Orbital 15
10 B :dxx 0.1680
11 B :dyy -0.1680
13 B :dxx -1.0692
14 B :dyy 1.0692
16 B :dxx 0.2350
17 B :dyy -0.2350
19 B :fxxz -0.0305
20 B :fyyz 0.0305
22 B :fxxz 0.5263
23 B :fyyz -0.5263
25 B :g500 0.0815
27 B :g500 0.1232
28 B :g500 -0.0815
29 B :g500 -0.1232
46 F :dxx -0.1165
47 F :dyy 0.1165
52 F :fxxz 0.0289
53 F :fyyz -0.0289
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :px -0.5446 -0.1985 0.5476 -0.1007 -1.0356 -0.9534 0.0000
2 B :px 0.0273 -0.5558 -0.9575 -0.8120 -2.2916 -0.9737 0.0000
3 B :px 0.2646 2.3751 4.1284 5.9951 5.0411 9.8187 0.0000
4 B :px 0.1316 -1.4442 -1.2761 -0.8755 -0.8584 -0.4023 -0.0000
5 B :dxz -0.0362 0.0001 -0.1539 0.2946 -0.1419 -0.1214 0.0000
6 B :dxz -0.0650 -0.0170 0.6468 -1.2771 -0.7285 2.5161 -0.0000
7 B :dxz -0.0033 -0.0398 -0.5762 1.8306 -1.5535 1.2696 -0.0000
8 B :fxxx 0.0010 -0.0133 -0.0171 -0.0304 -0.0165 -0.0612 -0.0263
9 B :fxyy 0.0010 -0.0133 -0.0171 -0.0304 -0.0165 -0.0612 0.0789
10 B :fxzz -0.0154 -0.0175 -0.0383 0.0100 -0.1351 0.0687 -0.0000
11 B :fxxx -0.0063 -0.2469 -0.3852 -0.5281 -0.7127 -0.8119 0.2178
12 B :fxyy -0.0063 -0.2469 -0.3852 -0.5281 -0.7127 -0.8119 -0.6535
13 B :fxzz -0.0189 -0.2614 -0.4521 -0.3557 -1.0758 -0.4147 -0.0000
14 B :g500 0.0022 -0.0006 -0.0616 0.1212 0.0104 -0.1537 0.0048
15 B :g500 0.0022 -0.0006 -0.0616 0.1212 0.0104 -0.1537 -0.0143
16 B :g500 -0.0024 -0.0029 -0.0713 0.1451 -0.0414 -0.1012 0.0000
17 F :px -0.9118 0.2135 -0.2457 -0.3264 0.0375 0.3561 0.0000
18 F :px -0.0146 -0.0180 -0.0534 -0.0812 0.0546 -0.3363 -0.0000
19 F :px 0.1055 0.1155 0.3201 0.0654 0.2208 1.1084 0.0000
20 F :px 0.0820 0.1407 -0.1023 -1.4812 3.4865 -4.6927 0.0000
22 F :dxz 0.0138 0.0022 -0.0041 -0.0108 0.0485 -0.0265 0.0000
23 F :dxz -0.0010 -0.0284 -0.1032 0.2179 -0.4717 0.5728 -0.0000
27 F :fxxx -0.0059 -0.0079 -0.0243 -0.0364 0.0397 -0.1674 -0.0016
28 F :fxyy -0.0059 -0.0079 -0.0243 -0.0364 0.0397 -0.1674 0.0047
29 F :fxzz -0.0088 -0.0038 -0.0156 -0.0579 0.0974 -0.2405 -0.0000
Orbital 8 9 10 11
1 B :px 0.2120 0.8709 -0.4927 0.4157
2 B :px -0.9063 -3.4971 -1.0622 1.1764
3 B :px -3.0257 8.2042 -4.6354 5.0018
4 B :px 0.0030 -1.1794 0.4346 -0.2262
5 B :dxz -0.9294 0.2102 0.3725 -0.0649
6 B :dxz 3.4938 -3.5437 -5.2588 3.1436
7 B :dxz -1.8909 -0.5301 -0.6186 0.7453
8 B :fxxx 0.0334 -0.0533 0.0296 -0.0908
9 B :fxyy 0.0334 -0.0533 0.0296 -0.0908
10 B :fxzz -0.1603 -0.2099 -0.1016 0.2153
11 B :fxxx 0.2895 -1.2717 0.6585 -0.5151
12 B :fxyy 0.2895 -1.2717 0.6585 -0.5151
13 B :fxzz -0.6175 -2.3616 -1.1169 -0.1567
14 B :g500 -0.3460 0.1818 0.2875 -0.2263
15 B :g500 -0.3460 0.1818 0.2875 -0.2263
16 B :g500 -0.4544 0.0786 0.1624 -0.1379
17 F :px -0.3197 0.2658 0.4464 -0.5039
18 F :px -0.1057 -0.9705 -1.5580 -1.2619
19 F :px 1.3573 4.9905 7.6543 4.2109
20 F :px 2.9140 2.1385 2.4283 -3.7039
21 F :dxz -0.0162 -0.0185 -0.0008 0.0381
22 F :dxz 0.0374 0.0018 0.0484 -0.0066
23 F :dxz -0.9624 -0.8916 -0.6518 1.8524
24 F :fxxx 0.0032 -0.0069 -0.0107 -0.0244
25 F :fxyy 0.0032 -0.0069 -0.0107 -0.0244
26 F :fxzz -0.0028 -0.0048 -0.0135 -0.0157
27 F :fxxx -0.0232 -0.3753 -0.6010 -0.5572
28 F :fxyy -0.0232 -0.3753 -0.6010 -0.5572
29 F :fxzz 0.0583 -0.3000 -0.5292 -0.7469
32 F :g500 -0.0137 -0.0098 -0.0112 0.0221
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :py -0.5446 -0.1985 0.5476 -0.1007 -1.0356 -0.9534 0.0000
2 B :py 0.0273 -0.5558 -0.9575 -0.8120 -2.2916 -0.9737 0.0000
3 B :py 0.2646 2.3751 4.1284 5.9951 5.0411 9.8187 0.0000
4 B :py 0.1316 -1.4442 -1.2761 -0.8755 -0.8584 -0.4023 -0.0000
5 B :dyz -0.0362 0.0001 -0.1539 0.2946 -0.1419 -0.1214 0.0000
6 B :dyz -0.0650 -0.0170 0.6468 -1.2771 -0.7285 2.5161 -0.0000
7 B :dyz -0.0033 -0.0398 -0.5762 1.8306 -1.5535 1.2696 -0.0000
8 B :fxxy 0.0010 -0.0133 -0.0171 -0.0304 -0.0165 -0.0612 0.0789
9 B :fyyy 0.0010 -0.0133 -0.0171 -0.0304 -0.0165 -0.0612 -0.0263
10 B :fyzz -0.0154 -0.0175 -0.0383 0.0100 -0.1351 0.0687 -0.0000
11 B :fxxy -0.0063 -0.2469 -0.3852 -0.5281 -0.7127 -0.8119 -0.6535
12 B :fyyy -0.0063 -0.2469 -0.3852 -0.5281 -0.7127 -0.8119 0.2178
13 B :fyzz -0.0189 -0.2614 -0.4521 -0.3557 -1.0758 -0.4147 -0.0000
14 B :g500 0.0022 -0.0006 -0.0616 0.1212 0.0104 -0.1537 -0.0143
15 B :g500 0.0022 -0.0006 -0.0616 0.1212 0.0104 -0.1537 0.0048
16 B :g500 -0.0024 -0.0029 -0.0713 0.1451 -0.0414 -0.1012 0.0000
17 F :py -0.9118 0.2135 -0.2457 -0.3264 0.0375 0.3561 0.0000
18 F :py -0.0146 -0.0180 -0.0534 -0.0812 0.0546 -0.3363 -0.0000
19 F :py 0.1055 0.1155 0.3201 0.0654 0.2208 1.1084 0.0000
20 F :py 0.0820 0.1407 -0.1023 -1.4812 3.4865 -4.6927 0.0000
22 F :dyz 0.0138 0.0022 -0.0041 -0.0108 0.0485 -0.0265 0.0000
23 F :dyz -0.0010 -0.0284 -0.1032 0.2179 -0.4717 0.5728 0.0000
27 F :fxxy -0.0059 -0.0079 -0.0243 -0.0364 0.0397 -0.1674 0.0047
28 F :fyyy -0.0059 -0.0079 -0.0243 -0.0364 0.0397 -0.1674 -0.0016
29 F :fyzz -0.0088 -0.0038 -0.0156 -0.0579 0.0974 -0.2405 -0.0000
Orbital 8 9 10 11
1 B :py 0.2120 0.8709 -0.4927 0.4157
2 B :py -0.9063 -3.4971 -1.0622 1.1764
3 B :py -3.0257 8.2042 -4.6354 5.0018
4 B :py 0.0030 -1.1794 0.4346 -0.2262
5 B :dyz -0.9294 0.2102 0.3725 -0.0649
6 B :dyz 3.4938 -3.5437 -5.2588 3.1436
7 B :dyz -1.8909 -0.5301 -0.6186 0.7453
8 B :fxxy 0.0334 -0.0533 0.0296 -0.0908
9 B :fyyy 0.0334 -0.0533 0.0296 -0.0908
10 B :fyzz -0.1603 -0.2099 -0.1016 0.2153
11 B :fxxy 0.2895 -1.2717 0.6585 -0.5151
12 B :fyyy 0.2895 -1.2717 0.6585 -0.5151
13 B :fyzz -0.6175 -2.3616 -1.1169 -0.1567
14 B :g500 -0.3460 0.1818 0.2875 -0.2263
15 B :g500 -0.3460 0.1818 0.2875 -0.2263
16 B :g500 -0.4544 0.0786 0.1624 -0.1379
17 F :py -0.3197 0.2658 0.4464 -0.5039
18 F :py -0.1057 -0.9705 -1.5580 -1.2619
19 F :py 1.3573 4.9905 7.6543 4.2109
20 F :py 2.9140 2.1385 2.4283 -3.7039
21 F :dyz -0.0162 -0.0185 -0.0008 0.0381
22 F :dyz 0.0374 0.0018 0.0484 -0.0066
23 F :dyz -0.9624 -0.8916 -0.6518 1.8524
24 F :fxxy 0.0032 -0.0069 -0.0107 -0.0244
25 F :fyyy 0.0032 -0.0069 -0.0107 -0.0244
26 F :fyzz -0.0028 -0.0048 -0.0135 -0.0157
27 F :fxxy -0.0232 -0.3753 -0.6010 -0.5572
28 F :fyyy -0.0232 -0.3753 -0.6010 -0.5572
29 F :fyzz 0.0583 -0.3000 -0.5292 -0.7469
32 F :g500 -0.0137 -0.0098 -0.0112 0.0221
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :dxy 0.2670 -0.6256 0.3361 -0.3389 1.5710 -0.0000 -0.1761
2 B :dxy -1.5168 4.3760 -2.1384 2.6947 -6.6148 0.0000 0.0310
3 B :dxy 1.3243 -1.0677 0.4700 -0.2268 0.8340 -0.0000 -0.0450
4 B :fxyz 0.0012 -0.0274 -0.0610 0.1288 0.1164 0.0000 0.3726
5 B :fxyz 0.0457 0.4371 1.0526 1.0250 0.1676 0.0000 -0.7739
6 B :g500 0.1267 -0.3344 0.1630 -0.1893 0.7047 -0.2887 0.0554
7 B :g500 0.1267 -0.3344 0.1630 -0.1893 0.7047 0.2887 0.0554
8 B :g500 0.1324 -0.3090 0.2465 -0.0226 0.7620 -0.0000 -0.8473
9 F :dxy 0.0023 0.0130 0.0091 -0.0019 0.0065 0.0000 0.0195
10 F :dxy 0.0073 0.0125 -0.0065 -0.1357 0.0049 0.0000 -0.0309
11 F :dxy 0.0088 0.0193 -0.2329 -1.9509 -0.4501 -0.0000 1.0720
12 F :fxyz -0.0017 -0.0023 -0.0091 -0.0140 -0.0117 0.0000 0.0287
13 F :fxyz 0.0059 0.0008 0.0578 0.1383 0.0395 0.0000 -0.3660
14 F :g500 -0.0001 0.0030 0.0033 0.0284 0.0058 0.0004 0.0177
15 F :g500 -0.0001 0.0030 0.0033 0.0284 0.0058 -0.0004 0.0177
16 F :g500 0.0007 0.0038 0.0068 0.0144 0.0046 -0.0000 0.0247
Orbital 8 9 10
1 B :dxy 0.0845 0.2465 0.1516
2 B :dxy -1.5459 5.3607 1.2325
3 B :dxy 0.0712 -0.5077 -0.0479
4 B :fxyz -1.1196 -0.2700 0.1517
5 B :fxyz -0.2930 -0.0725 0.4881
6 B :g500 0.2018 -0.6876 -0.0850
7 B :g500 0.2018 -0.6876 -0.0850
8 B :g500 -0.6197 -0.7930 -0.0231
9 F :dxy -0.0278 -0.0038 0.2236
10 F :dxy -0.1052 -0.0258 -0.0262
11 F :dxy 1.6193 0.3776 -1.4802
12 F :fxyz 0.0122 0.0129 -0.0535
13 F :fxyz -0.1367 -0.2637 0.7322
14 F :g500 -0.0171 -0.0032 0.1406
15 F :g500 -0.0171 -0.0032 0.1406
16 F :g500 0.0323 0.0070 0.1391
Total CPU time used in SIRIUS : 2.48 seconds
Total wall time used in SIRIUS : 0.93 seconds
Date and time (Linux) : Wed Jan 22 11:42:58 2020
Host name : nazare053.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
NOTE: 1 warnings have been issued.
Check output, result, and error files for "WARNING".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.4537
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -7.6372
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 : -124.0215884090869736
Iter. 1: Coupled cluster CC2 energy : -124.0215398560654876
Iter. 2: Coupled cluster CC2 energy : -124.0234200100157693
Iter. 3: Coupled cluster CC2 energy : -124.0236705932645265
Iter. 4: Coupled cluster CC2 energy : -124.0236125501675986
Iter. 5: Coupled cluster CC2 energy : -124.0236096408728201
Iter. 6: Coupled cluster CC2 energy : -124.0236125369566338
Iter. 7: Coupled cluster CC2 energy : -124.0236123840701197
Iter. 8: Coupled cluster CC2 energy : -124.0236123153522101
Iter. 9: Coupled cluster CC2 energy : -124.0236123266520281
Iter. 10: Coupled cluster CC2 energy : -124.0236123300788194
CC2 energy converged to within 0.10D-07 is -124.023612330079
Final 2-norm of the CC vector function: 1.51126641D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -123.6856254783
Total MP2 energy: -124.0215884091
Total CC2 energy: -124.0236123301
+--------------------------------------------+
! 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.113
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2831473963 7.7048325898
2 0.3413011569 9.2872769124
3 0.4873440307 13.2613056621
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -123.740464933742246
@@ 1 2 -123.682311173152456
@@ 1 3 -123.536268299366483
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7048 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3081 %
Double Excitation Contribution : 2.6919 %
||T1||/||T2|| : 6.0124
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 | | 0.966508 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.081992 |
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | 0.048239 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | -0.044950 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | -0.051070 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.197290
Printed all double excitations greater than 0.032814
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2873 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6352 %
Double Excitation Contribution : 2.3648 %
||T1||/||T2|| : 6.4255
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 112 | | 0.968084 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.063665 |
| 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | 0.081223 |
| 1 1 1 1 | 5 2 3 3 | 115 112 | 6667 | -0.038309 |
| 1 1 1 1 | 6 2 3 3 | 116 112 | 6782 | 0.039976 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.197621
Printed all double excitations greater than 0.030756
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.2613 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2841 %
Double Excitation Contribution : 2.7159 %
||T1||/||T2|| : 5.9850
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 3 | 113 | | 0.975914 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | -0.046129 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | 6440 | 0.067708 |
| 1 1 1 1 | 3 3 3 3 | 113 113 | 6441 | -0.033598 |
| 1 1 1 1 | 5 3 3 3 | 115 113 | 6668 | -0.039409 |
| 1 1 1 1 | 6 3 3 3 | 116 113 | 6783 | 0.044909 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.197265
Printed all double excitations greater than 0.032960
--------------------------
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.113
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2580122746 7.0208711338
2 0.3066976563 8.3456677610
3 0.4504635159 12.2577358037
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -123.765600055524118
@@ 1 2 -123.716914673811630
@@ 1 3 -123.573148814181479
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0209 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4788 %
Double Excitation Contribution (+/-): 0.0915 % / 0.4297 %
||T1||/||T2|| : 13.8155
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 | | 0.951955 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.026245 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | -0.022899 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | (-) 6666 | -0.019257 |
| 1 1 1 1 | 6 1 3 3 | 116 111 | (-) 6781 | 0.014827 |
| 1 1 1 1 | 8 1 3 3 | 118 111 | (-) 7014 | -0.018045 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9531
Printed all single excitations greater than 0.199478
Printed all double excitations greater than 0.014439
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3457 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5752 %
Double Excitation Contribution (+/-): 0.0512 % / 0.3736 %
||T1||/||T2|| : 15.3102
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 112 | | 0.965299 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.031662 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | -0.016597 |
| 1 1 1 1 | 5 2 3 3 | 115 112 | (-) 6667 | -0.015623 |
| 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | 0.022962 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.199575
Printed all double excitations greater than 0.013035
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.2577 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4102 %
Double Excitation Contribution (+/-): 0.0902 % / 0.4996 %
||T1||/||T2|| : 12.9822
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 | | -0.217000 |
| 1 1 | 3 3 | 113 | | 0.950526 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | -0.015609 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.038491 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | -0.021123 |
| 1 1 1 1 | 5 3 3 3 | 115 113 | (-) 6668 | -0.015746 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.199409
Printed all double excitations greater than 0.015360
*******************************************************************************
--------------------------
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. 65
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2713309776 7.3832914795
2 0.4052917739 11.0285501757
3 0.5502874694 14.9740837553
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -123.752281352481859
@@ 2 2 -123.618320556217270
@@ 2 3 -123.473324860696124
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3833 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7010 %
Double Excitation Contribution : 3.2990 %
||T1||/||T2|| : 5.4141
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 | | 0.963148 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.082694 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.070094 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.058846 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.040840 |
| 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.039820 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.196673
Printed all double excitations greater than 0.036326
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0286 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5257 %
Double Excitation Contribution : 2.4743 %
||T1||/||T2|| : 6.2782
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 3 | 64 | | 0.951040 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.061022 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.048406 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9542
Printed all single excitations greater than 0.197510
Printed all double excitations greater than 0.031460
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9741 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3258 %
Double Excitation Contribution : 3.6742 %
||T1||/||T2|| : 5.1202
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 3 | 65 | | 0.968369 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.067219 |
| 2 1 1 1 | 12 35 2 2 | 43 90 | 14639 | -0.069041 |
| 2 1 1 1 | 13 35 2 2 | 44 90 | 14640 | 0.058114 |
| 2 1 1 1 | 14 35 2 2 | 45 90 | 14641 | -0.045907 |
| 2 1 1 1 | 16 35 2 2 | 47 90 | 14643 | -0.051608 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | 14413 | -0.041615 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.196291
Printed all double excitations greater than 0.038337
*******************************************************************************
--------------------------
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. 65
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1981788509 5.3927208542
2 0.3524736709 9.5912964818
3 0.5467615293 14.8781380443
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -123.825433479176340
@@ 2 2 -123.671138659214108
@@ 2 3 -123.476850800805153
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3927 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6718 %
Double Excitation Contribution (+/-): 0.0543 % / 0.2739 %
||T1||/||T2|| : 17.4272
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 | | 0.808286 |
| 2 1 | 2 3 | 64 | | -0.567466 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.018119 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.017541 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.013634 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.199672
Printed all double excitations greater than 0.011457
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5913 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4309 %
Double Excitation Contribution (+/-): 0.0761 % / 0.4931 %
||T1||/||T2|| : 13.2174
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 | | 0.571249 |
| 2 1 | 2 3 | 64 | | 0.787421 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.018282 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.020378 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.015379 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.026246 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | -0.019682 |
| 1 1 2 1 | 53 33 1 2 | 146 88 | (-) 14414 | 0.016736 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.199430
Printed all double excitations greater than 0.015088
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8781 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4174 %
Double Excitation Contribution (+/-): 0.0822 % / 0.5004 %
||T1||/||T2|| : 13.0633
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 3 | 65 | | 0.979205 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 12 35 2 2 | 43 90 | (-) 14639 | 0.027179 |
| 2 1 1 1 | 13 35 2 2 | 44 90 | (-) 14640 | -0.027571 |
| 2 1 1 1 | 14 35 2 2 | 45 90 | (-) 14641 | 0.018537 |
| 2 1 1 1 | 16 35 2 2 | 47 90 | (-) 14643 | 0.016721 |
| 2 1 1 1 | 17 35 2 2 | 48 90 | (-) 14644 | -0.016598 |
| 2 1 1 1 | 19 35 2 2 | 50 90 | (-) 14646 | 0.015558 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.199417
Printed all double excitations greater than 0.015265
*******************************************************************************
--------------------------
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. 65
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2713309776 7.3832914795
2 0.4052917739 11.0285501757
3 0.5502874694 14.9740837553
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -123.752281352481845
@@ 3 2 -123.618320556217100
@@ 3 3 -123.473324860696223
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3833 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7010 %
Double Excitation Contribution : 3.2990 %
||T1||/||T2|| : 5.4141
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 | | 0.963148 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.082694 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.070094 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.058846 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.040840 |
| 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.039820 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.196673
Printed all double excitations greater than 0.036326
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0286 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5257 %
Double Excitation Contribution : 2.4743 %
||T1||/||T2|| : 6.2782
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 3 | 64 | | 0.951040 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.061022 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.048406 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9542
Printed all single excitations greater than 0.197510
Printed all double excitations greater than 0.031460
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9741 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3258 %
Double Excitation Contribution : 3.6742 %
||T1||/||T2|| : 5.1202
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 3 | 65 | | 0.968369 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.067219 |
| 3 1 1 1 | 12 35 2 2 | 43 90 | 14639 | -0.069041 |
| 3 1 1 1 | 13 35 2 2 | 44 90 | 14640 | 0.058114 |
| 3 1 1 1 | 14 35 2 2 | 45 90 | 14641 | -0.045907 |
| 3 1 1 1 | 16 35 2 2 | 47 90 | 14643 | -0.051608 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | 14413 | -0.041615 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.196291
Printed all double excitations greater than 0.038337
*******************************************************************************
--------------------------
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. 65
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1981788509 5.3927208542
2 0.3524736709 9.5912964818
3 0.5467615293 14.8781380443
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -123.825433479176340
@@ 3 2 -123.671138659213938
@@ 3 3 -123.476850800805252
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3927 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6718 %
Double Excitation Contribution (+/-): 0.0543 % / 0.2739 %
||T1||/||T2|| : 17.4272
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 | | 0.808286 |
| 3 1 | 2 3 | 64 | | -0.567466 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.018119 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.017541 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.013634 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.199672
Printed all double excitations greater than 0.011457
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5913 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4309 %
Double Excitation Contribution (+/-): 0.0761 % / 0.4931 %
||T1||/||T2|| : 13.2174
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 | | 0.571249 |
| 3 1 | 2 3 | 64 | | 0.787421 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.018282 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.020378 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.015379 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.026246 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | -0.019682 |
| 1 1 3 1 | 37 33 1 2 | 146 88 | (-) 14414 | 0.016736 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.199430
Printed all double excitations greater than 0.015088
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8781 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4174 %
Double Excitation Contribution (+/-): 0.0822 % / 0.5004 %
||T1||/||T2|| : 13.0633
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 3 | 65 | | 0.979205 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 12 35 2 2 | 43 90 | (-) 14639 | 0.027179 |
| 3 1 1 1 | 13 35 2 2 | 44 90 | (-) 14640 | -0.027571 |
| 3 1 1 1 | 14 35 2 2 | 45 90 | (-) 14641 | 0.018537 |
| 3 1 1 1 | 16 35 2 2 | 47 90 | (-) 14643 | 0.016721 |
| 3 1 1 1 | 17 35 2 2 | 48 90 | (-) 14644 | -0.016598 |
| 3 1 1 1 | 19 35 2 2 | 50 90 | (-) 14646 | 0.015558 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.199417
Printed all double excitations greater than 0.015265
*******************************************************************************
--------------------------
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. 33
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 80
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4793554261 13.0439246733
2 0.7389473983 20.1077815651
3 0.7394492402 20.1214373801
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.544256903959777
@@ 4 2 -123.284664931815200
@@ 4 3 -123.284163089832617
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0439 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0682 %
Double Excitation Contribution : 3.9318 %
||T1||/||T2|| : 4.9430
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 | | 0.977150 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.082099 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.049680 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.049682 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | -0.047663 |
| 4 1 1 1 | 5 13 1 2 | 5 68 | 34271 | -0.071780 |
| 4 1 1 1 | 6 13 1 2 | 6 68 | 34272 | 0.051642 |
| 4 1 1 1 | 7 13 1 2 | 7 68 | 34273 | -0.062482 |
| 4 1 1 1 | 9 13 1 2 | 9 68 | 34275 | -0.044846 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.196029
Printed all double excitations greater than 0.039657
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.1078 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8864 %
Double Excitation Contribution : 4.1136 %
||T1||/||T2|| : 4.8280
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 | | 0.590762 |
| 2 3 | 2 1 | 81 | | -0.322400 |
| 3 2 | 1 1 | 49 | | -0.590685 |
| 3 2 | 2 1 | 50 | | 0.322359 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.018965 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.018965 |
| 4 2 2 1 | 9 1 1 1 | 102 1 | 102 | 0.008644 |
| 4 2 2 1 | 16 1 1 1 | 109 1 | 109 | -0.008961 |
| 4 2 2 1 | 4 1 1 3 | 97 63 | 10265 | -0.016188 |
| 4 2 2 1 | 4 2 1 3 | 97 64 | 10429 | 0.015526 |
| 4 2 2 1 | 10 2 1 3 | 103 64 | 10435 | -0.008655 |
| 1 2 3 1 | 41 1 1 1 | 150 1 | 150 | -0.008644 |
| 1 2 3 1 | 43 1 1 1 | 152 1 | 152 | 0.008961 |
| 1 2 3 1 | 40 1 1 3 | 149 63 | 10317 | -0.016190 |
| 1 2 3 1 | 40 2 1 3 | 149 64 | 10481 | 0.015528 |
| 1 2 3 1 | 42 2 1 3 | 151 64 | 10483 | -0.008656 |
| 3 1 1 2 | 1 1 3 1 | 63 94 | 15315 | 0.016189 |
| 3 1 1 2 | 2 1 3 1 | 64 94 | 15316 | -0.015528 |
| 3 1 1 2 | 1 2 1 1 | 1 95 | 15417 | 0.008646 |
| 3 1 1 2 | 2 3 3 1 | 64 96 | 15644 | 0.008656 |
| 3 1 1 2 | 1 4 1 1 | 1 97 | 15745 | -0.008962 |
| 3 1 1 2 | 1 20 3 1 | 63 113 | 18431 | -0.016190 |
| 3 1 1 2 | 2 20 3 1 | 64 113 | 18432 | 0.015530 |
| 3 1 1 2 | 1 25 1 1 | 1 118 | 19189 | 0.008646 |
| 3 1 1 2 | 2 26 3 1 | 64 119 | 19416 | -0.008656 |
| 3 1 1 2 | 1 32 1 1 | 1 125 | 20337 | -0.008962 |
| 4 1 1 1 | 11 45 1 2 | 11 100 | 37797 | 0.010374 |
| 4 1 1 1 | 2 45 2 2 | 18 100 | 37804 | -0.009015 |
| 4 1 1 1 | 8 46 1 2 | 8 101 | 37904 | -0.024595 |
| 4 1 1 1 | 10 46 1 2 | 10 101 | 37906 | -0.009188 |
| 4 1 1 1 | 12 46 1 2 | 12 101 | 37908 | -0.026105 |
| 4 1 1 1 | 2 46 2 2 | 18 101 | 37914 | 0.013659 |
| 4 1 1 1 | 14 48 1 2 | 14 103 | 38130 | 0.012687 |
| 4 1 1 1 | 16 48 1 2 | 16 103 | 38132 | 0.009879 |
| 4 1 1 1 | 2 48 2 2 | 18 103 | 38134 | 0.009849 |
| 4 1 1 1 | 8 54 1 3 | 8 164 | 44834 | -0.010376 |
| 4 1 1 1 | 15 54 1 3 | 15 164 | 44841 | 0.009016 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | 44941 | 0.024597 |
| 4 1 1 1 | 7 55 1 3 | 7 165 | 44943 | -0.009189 |
| 4 1 1 1 | 9 55 1 3 | 9 165 | 44945 | 0.026109 |
| 4 1 1 1 | 15 55 1 3 | 15 165 | 44951 | -0.013660 |
| 3 1 2 1 | 12 13 1 2 | 60 68 | 34326 | 0.009189 |
| 3 1 2 1 | 14 45 1 2 | 62 100 | 37848 | 0.016540 |
| 3 1 2 1 | 16 45 1 2 | 64 100 | 37850 | -0.014175 |
| 3 1 2 1 | 18 45 1 2 | 66 100 | 37852 | 0.016828 |
| 3 1 2 1 | 20 45 1 2 | 68 100 | 37854 | -0.009194 |
| 3 1 2 1 | 21 45 1 2 | 69 100 | 37855 | -0.016949 |
| 3 1 2 1 | 24 45 1 2 | 72 100 | 37858 | -0.012316 |
| 3 1 2 1 | 28 45 1 2 | 76 100 | 37862 | 0.013128 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.031080 |
| 3 1 2 1 | 15 46 1 2 | 63 101 | 37959 | -0.027500 |
| 3 1 2 1 | 16 46 1 2 | 64 101 | 37960 | -0.032331 |
| 3 1 2 1 | 18 46 1 2 | 66 101 | 37962 | 0.025607 |
| 3 1 2 1 | 20 46 1 2 | 68 101 | 37964 | -0.013493 |
| 3 1 2 1 | 23 46 1 2 | 71 101 | 37967 | -0.013705 |
| 3 1 2 1 | 21 48 1 2 | 69 103 | 38185 | -0.012540 |
| 3 1 2 1 | 22 48 1 2 | 70 103 | 38186 | 0.017380 |
| 3 1 2 1 | 23 48 1 2 | 71 103 | 38187 | 0.012855 |
| 3 1 2 1 | 25 48 1 2 | 73 103 | 38189 | -0.013206 |
| 3 1 2 1 | 11 54 1 3 | 59 164 | 44885 | -0.016543 |
| 3 1 2 1 | 13 54 1 3 | 61 164 | 44887 | 0.014176 |
| 3 1 2 1 | 15 54 1 3 | 63 164 | 44889 | -0.016830 |
| 3 1 2 1 | 17 54 1 3 | 65 164 | 44891 | 0.009195 |
| 3 1 2 1 | 18 54 1 3 | 66 164 | 44892 | 0.016952 |
| 3 1 2 1 | 21 54 1 3 | 69 164 | 44895 | 0.012318 |
| 3 1 2 1 | 25 54 1 3 | 73 164 | 44899 | -0.013130 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.031086 |
| 3 1 2 1 | 12 55 1 3 | 60 165 | 44996 | 0.026025 |
| 3 1 2 1 | 13 55 1 3 | 61 165 | 44997 | 0.029326 |
| 3 1 2 1 | 15 55 1 3 | 63 165 | 44999 | -0.022333 |
| 3 1 2 1 | 17 55 1 3 | 65 165 | 45001 | 0.012860 |
| 3 1 2 1 | 20 55 1 3 | 68 165 | 45004 | 0.011520 |
| 2 1 3 1 | 12 13 1 2 | 91 68 | 34357 | -0.009188 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.031081 |
| 2 1 3 1 | 15 46 1 2 | 94 101 | 37990 | -0.026022 |
| 2 1 3 1 | 16 46 1 2 | 95 101 | 37991 | -0.029322 |
| 2 1 3 1 | 18 46 1 2 | 97 101 | 37993 | 0.022331 |
| 2 1 3 1 | 20 46 1 2 | 99 101 | 37995 | -0.012858 |
| 2 1 3 1 | 23 46 1 2 | 102 101 | 37998 | -0.011518 |
| 2 1 3 1 | 21 48 1 2 | 100 103 | 38216 | -0.014019 |
| 2 1 3 1 | 22 48 1 2 | 101 103 | 38217 | 0.017380 |
| 2 1 3 1 | 23 48 1 2 | 102 103 | 38218 | 0.011610 |
| 2 1 3 1 | 25 48 1 2 | 104 103 | 38220 | -0.011756 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.031086 |
| 2 1 3 1 | 12 55 1 3 | 91 165 | 45027 | 0.027504 |
| 2 1 3 1 | 13 55 1 3 | 92 165 | 45028 | 0.032335 |
| 2 1 3 1 | 15 55 1 3 | 94 165 | 45030 | -0.025610 |
| 2 1 3 1 | 17 55 1 3 | 96 165 | 45032 | 0.013495 |
| 2 1 3 1 | 20 55 1 3 | 99 165 | 45035 | 0.013707 |
| 4 2 1 2 | 11 2 1 1 | 11 167 | 45167 | -0.012688 |
| 4 2 1 2 | 13 2 1 1 | 13 167 | 45169 | -0.009880 |
| 4 2 1 2 | 15 2 1 1 | 15 167 | 45171 | -0.009850 |
| 3 2 2 2 | 18 2 1 1 | 66 167 | 45222 | 0.014021 |
| 3 2 2 2 | 19 2 1 1 | 67 167 | 45223 | -0.017382 |
| 3 2 2 2 | 20 2 1 1 | 68 167 | 45224 | -0.011612 |
| 3 2 2 2 | 22 2 1 1 | 70 167 | 45226 | 0.011757 |
| 2 2 3 2 | 18 2 1 1 | 97 167 | 45253 | 0.012542 |
| 2 2 3 2 | 19 2 1 1 | 98 167 | 45254 | -0.017382 |
| 2 2 3 2 | 20 2 1 1 | 99 167 | 45255 | -0.012857 |
| 2 2 3 2 | 22 2 1 1 | 101 167 | 45257 | 0.013208 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.195843
Printed all double excitations greater than 0.008113
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.1214 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1614 %
Double Excitation Contribution : 4.8386 %
||T1||/||T2|| : 4.4348
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 | | 0.594613 |
| 2 3 | 2 1 | 81 | | -0.313242 |
| 3 2 | 1 1 | 49 | | 0.594832 |
| 3 2 | 2 1 | 50 | | -0.313359 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.056810 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9523
Printed all single excitations greater than 0.195101
Printed all double excitations greater than 0.043994
*******************************************************************************
--------------------------
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. 33
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 80
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4664493407 12.6927322245
2 0.7238187602 19.6961103813
3 0.7377494618 20.0751840548
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.557162989370241
@@ 4 2 -123.299793569910875
@@ 4 3 -123.285862868314382
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.6927 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5293 %
Double Excitation Contribution (+/-): 0.0625 % / 0.4082 %
||T1||/||T2|| : 14.5413
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 | | 0.990788 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | 0.026504 |
| 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | -0.023214 |
| 4 1 1 1 | 7 13 1 2 | 7 68 | (-) 34273 | 0.018564 |
| 4 1 1 1 | 9 13 1 2 | 9 68 | (-) 34275 | 0.017607 |
| 4 1 1 1 | 12 13 1 2 | 12 68 | (-) 34278 | 0.015809 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.199529
Printed all double excitations greater than 0.013721
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.6961 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6878 %
Double Excitation Contribution (+/-): 0.3690 % / 0.9432 %
||T1||/||T2|| : 8.6723
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 | | 0.576088 |
| 2 3 | 2 1 | 81 | | -0.350594 |
| 3 2 | 1 1 | 49 | | 0.576114 |
| 3 2 | 2 1 | 50 | | -0.350610 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.009517 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.009496 |
| 4 2 2 1 | 4 1 1 3 | 97 63 | (-) 10265 | 0.005677 |
| 4 2 2 1 | 4 2 1 3 | 97 64 | (-) 10429 | -0.006663 |
| 1 2 3 1 | 40 1 1 3 | 149 63 | (-) 10317 | -0.008325 |
| 1 2 3 1 | 40 2 1 3 | 149 64 | (-) 10481 | 0.008082 |
| 3 1 1 2 | 1 1 3 1 | 63 94 | (-) 15315 | 0.008325 |
| 3 1 1 2 | 2 1 3 1 | 64 94 | (-) 15316 | -0.008084 |
| 3 1 1 2 | 1 20 3 1 | 63 113 | (-) 18431 | 0.005677 |
| 3 1 1 2 | 2 20 3 1 | 64 113 | (-) 18432 | -0.006661 |
| 4 1 1 1 | 11 45 1 2 | 11 100 | (-) 37797 | 0.004972 |
| 4 1 1 1 | 8 46 1 2 | 8 101 | (+) 37904 | 0.009710 |
| 4 1 1 1 | 8 46 1 2 | 8 101 | (-) 37904 | -0.011343 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | (+) 37905 | 0.006412 |
| 4 1 1 1 | 12 46 1 2 | 12 101 | (+) 37908 | 0.010533 |
| 4 1 1 1 | 12 46 1 2 | 12 101 | (-) 37908 | -0.012264 |
| 4 1 1 1 | 2 46 2 2 | 18 101 | (+) 37914 | -0.005341 |
| 4 1 1 1 | 2 46 2 2 | 18 101 | (-) 37914 | 0.006521 |
| 4 1 1 1 | 14 48 1 2 | 14 103 | (+) 38130 | -0.006620 |
| 4 1 1 1 | 14 48 1 2 | 14 103 | (-) 38130 | 0.006401 |
| 4 1 1 1 | 16 48 1 2 | 16 103 | (+) 38132 | -0.007617 |
| 4 1 1 1 | 16 48 1 2 | 16 103 | (-) 38132 | 0.005042 |
| 4 1 1 1 | 2 48 2 2 | 18 103 | (+) 38134 | -0.004583 |
| 4 1 1 1 | 2 48 2 2 | 18 103 | (-) 38134 | 0.005100 |
| 4 1 1 1 | 5 48 2 2 | 21 103 | (+) 38137 | -0.005229 |
| 4 1 1 1 | 8 54 1 3 | 8 164 | (-) 44834 | 0.004972 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | (+) 44941 | 0.009717 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | (-) 44941 | -0.011353 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | (+) 44942 | 0.006412 |
| 4 1 1 1 | 9 55 1 3 | 9 165 | (+) 44945 | 0.010528 |
| 4 1 1 1 | 9 55 1 3 | 9 165 | (-) 44945 | -0.012258 |
| 4 1 1 1 | 15 55 1 3 | 15 165 | (+) 44951 | -0.005343 |
| 4 1 1 1 | 15 55 1 3 | 15 165 | (-) 44951 | 0.006522 |
| 3 1 2 1 | 14 45 1 2 | 62 100 | (+) 37848 | -0.007233 |
| 3 1 2 1 | 14 45 1 2 | 62 100 | (-) 37848 | 0.007861 |
| 3 1 2 1 | 16 45 1 2 | 64 100 | (+) 37850 | 0.005970 |
| 3 1 2 1 | 16 45 1 2 | 64 100 | (-) 37850 | -0.006752 |
| 3 1 2 1 | 18 45 1 2 | 66 100 | (+) 37852 | -0.007433 |
| 3 1 2 1 | 18 45 1 2 | 66 100 | (-) 37852 | 0.008012 |
| 3 1 2 1 | 21 45 1 2 | 69 100 | (+) 37855 | 0.007445 |
| 3 1 2 1 | 21 45 1 2 | 69 100 | (-) 37855 | -0.008109 |
| 3 1 2 1 | 24 45 1 2 | 72 100 | (+) 37858 | 0.005765 |
| 3 1 2 1 | 24 45 1 2 | 72 100 | (-) 37858 | -0.005893 |
| 3 1 2 1 | 28 45 1 2 | 76 100 | (+) 37862 | -0.005696 |
| 3 1 2 1 | 28 45 1 2 | 76 100 | (-) 37862 | 0.006298 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.014464 |
| 3 1 2 1 | 15 46 1 2 | 63 101 | (-) 37959 | -0.012912 |
| 3 1 2 1 | 16 46 1 2 | 64 101 | (-) 37960 | -0.015384 |
| 3 1 2 1 | 18 46 1 2 | 66 101 | (-) 37962 | 0.012505 |
| 3 1 2 1 | 20 46 1 2 | 68 101 | (-) 37964 | -0.006600 |
| 3 1 2 1 | 23 46 1 2 | 71 101 | (-) 37967 | -0.006654 |
| 3 1 2 1 | 21 48 1 2 | 69 103 | (-) 38185 | -0.006401 |
| 3 1 2 1 | 22 48 1 2 | 70 103 | (-) 38186 | 0.008247 |
| 3 1 2 1 | 23 48 1 2 | 71 103 | (-) 38187 | 0.006935 |
| 3 1 2 1 | 25 48 1 2 | 73 103 | (-) 38189 | -0.006958 |
| 3 1 2 1 | 11 54 1 3 | 59 164 | (+) 44885 | -0.007230 |
| 3 1 2 1 | 11 54 1 3 | 59 164 | (-) 44885 | 0.007858 |
| 3 1 2 1 | 13 54 1 3 | 61 164 | (+) 44887 | 0.005969 |
| 3 1 2 1 | 13 54 1 3 | 61 164 | (-) 44887 | -0.006752 |
| 3 1 2 1 | 15 54 1 3 | 63 164 | (+) 44889 | -0.007433 |
| 3 1 2 1 | 15 54 1 3 | 63 164 | (-) 44889 | 0.008012 |
| 3 1 2 1 | 18 54 1 3 | 66 164 | (+) 44892 | 0.007446 |
| 3 1 2 1 | 18 54 1 3 | 66 164 | (-) 44892 | -0.008111 |
| 3 1 2 1 | 21 54 1 3 | 69 164 | (+) 44895 | 0.005765 |
| 3 1 2 1 | 21 54 1 3 | 69 164 | (-) 44895 | -0.005893 |
| 3 1 2 1 | 25 54 1 3 | 73 164 | (+) 44899 | -0.005694 |
| 3 1 2 1 | 25 54 1 3 | 73 164 | (-) 44899 | 0.006296 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.012622 |
| 3 1 2 1 | 12 55 1 3 | 60 165 | (-) 44996 | -0.011397 |
| 3 1 2 1 | 13 55 1 3 | 61 165 | (-) 44997 | -0.013579 |
| 3 1 2 1 | 15 55 1 3 | 63 165 | (-) 44999 | 0.010521 |
| 3 1 2 1 | 17 55 1 3 | 65 165 | (-) 45001 | -0.006114 |
| 3 1 2 1 | 20 55 1 3 | 68 165 | (-) 45004 | -0.005504 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.012627 |
| 2 1 3 1 | 15 46 1 2 | 94 101 | (+) 37990 | 0.005030 |
| 2 1 3 1 | 15 46 1 2 | 94 101 | (-) 37990 | -0.011399 |
| 2 1 3 1 | 16 46 1 2 | 95 101 | (+) 37991 | 0.011668 |
| 2 1 3 1 | 16 46 1 2 | 95 101 | (-) 37991 | -0.013579 |
| 2 1 3 1 | 18 46 1 2 | 97 101 | (+) 37993 | -0.009939 |
| 2 1 3 1 | 18 46 1 2 | 97 101 | (-) 37993 | 0.010518 |
| 2 1 3 1 | 20 46 1 2 | 99 101 | (+) 37995 | 0.006747 |
| 2 1 3 1 | 20 46 1 2 | 99 101 | (-) 37995 | -0.006114 |
| 2 1 3 1 | 23 46 1 2 | 102 101 | (+) 37998 | 0.005214 |
| 2 1 3 1 | 23 46 1 2 | 102 101 | (-) 37998 | -0.005505 |
| 2 1 3 1 | 21 48 1 2 | 100 103 | (-) 38216 | -0.005484 |
| 2 1 3 1 | 22 48 1 2 | 101 103 | (-) 38217 | 0.008147 |
| 2 1 3 1 | 23 48 1 2 | 102 103 | (+) 38218 | -0.004729 |
| 2 1 3 1 | 23 48 1 2 | 102 103 | (-) 38218 | 0.005870 |
| 2 1 3 1 | 25 48 1 2 | 104 103 | (-) 38220 | -0.006116 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.014458 |
| 2 1 3 1 | 12 55 1 3 | 91 165 | (-) 45027 | -0.012910 |
| 2 1 3 1 | 13 55 1 3 | 92 165 | (-) 45028 | -0.015385 |
| 2 1 3 1 | 15 55 1 3 | 94 165 | (-) 45030 | 0.012508 |
| 2 1 3 1 | 17 55 1 3 | 96 165 | (-) 45032 | -0.006601 |
| 2 1 3 1 | 20 55 1 3 | 99 165 | (-) 45035 | -0.006652 |
| 4 2 1 2 | 11 2 1 1 | 11 167 | (+) 45167 | -0.006621 |
| 4 2 1 2 | 11 2 1 1 | 11 167 | (-) 45167 | 0.006401 |
| 4 2 1 2 | 13 2 1 1 | 13 167 | (+) 45169 | -0.007615 |
| 4 2 1 2 | 13 2 1 1 | 13 167 | (-) 45169 | 0.005041 |
| 4 2 1 2 | 15 2 1 1 | 15 167 | (+) 45171 | -0.004582 |
| 4 2 1 2 | 15 2 1 1 | 15 167 | (-) 45171 | 0.005100 |
| 4 2 1 2 | 2 2 2 1 | 18 167 | (+) 45174 | -0.005229 |
| 4 2 1 2 | 12 19 1 1 | 12 184 | (+) 47038 | -0.005213 |
| 3 2 2 2 | 18 2 1 1 | 66 167 | (+) 45222 | -0.005029 |
| 3 2 2 2 | 18 2 1 1 | 66 167 | (-) 45222 | -0.005483 |
| 3 2 2 2 | 19 2 1 1 | 67 167 | (-) 45223 | 0.008146 |
| 3 2 2 2 | 20 2 1 1 | 68 167 | (-) 45224 | 0.005870 |
| 3 2 2 2 | 22 2 1 1 | 70 167 | (-) 45226 | -0.006116 |
| 3 2 2 2 | 25 4 1 1 | 73 169 | (+) 45449 | -0.011669 |
| 3 2 2 2 | 26 4 1 1 | 74 169 | (+) 45450 | 0.004728 |
| 2 2 3 2 | 18 2 1 1 | 97 167 | (-) 45253 | -0.006401 |
| 2 2 3 2 | 19 2 1 1 | 98 167 | (-) 45254 | 0.008246 |
| 2 2 3 2 | 20 2 1 1 | 99 167 | (-) 45255 | 0.006934 |
| 2 2 3 2 | 22 2 1 1 | 101 167 | (-) 45257 | -0.006957 |
| 2 2 3 2 | 8 8 1 1 | 87 173 | (+) 45903 | 0.009941 |
| 2 2 3 2 | 22 12 1 1 | 101 177 | (+) 46357 | -0.006748 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9579
Printed all single excitations greater than 0.198683
Printed all double excitations greater than 0.004582
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.0752 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3980 %
Double Excitation Contribution (+/-): 0.4104 % / 1.1916 %
||T1||/||T2|| : 7.8373
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 | | 0.598233 |
| 2 3 | 2 1 | 81 | | -0.326663 |
| 3 2 | 1 1 | 49 | | -0.598147 |
| 3 2 | 2 1 | 50 | | 0.326634 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.028765 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.198392
Printed all double excitations greater than 0.025314
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 : -124.0236123300788194
Iter. 1: Coupled cluster CCSD energy : -124.0256619214335956
Iter. 2: Coupled cluster CCSD energy : -124.0315418693504768
Iter. 3: Coupled cluster CCSD energy : -124.0312113218132168
Iter. 4: Coupled cluster CCSD energy : -124.0310457886445761
Iter. 5: Coupled cluster CCSD energy : -124.0310647708537033
Iter. 6: Coupled cluster CCSD energy : -124.0310616669015644
Iter. 7: Coupled cluster CCSD energy : -124.0310617689801092
Iter. 8: Coupled cluster CCSD energy : -124.0310620241042017
Iter. 9: Coupled cluster CCSD energy : -124.0310620525005589
Iter. 10: Coupled cluster CCSD energy : -124.0310620505982939
CCSD energy converged to within 0.10D-07 is -124.031062050598
Final 2-norm of the CC vector function: 8.89652097D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -123.6856254783
Total RSTAR energy: -124.0236123301
Total CCSD energy: -124.0310620506
+--------------------------------------------+
! 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 0.2826130553 7.6902924298
2 0.3387016793 9.2165415286
3 0.4853092510 13.2059364892
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -123.748448995323244
@@ 1 2 -123.692360371275228
@@ 1 3 -123.545752799613595
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6903 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7061 %
Double Excitation Contribution : 4.2939 %
||T1||/||T2|| : 4.7211
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 | | 0.959548 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.090648 |
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | 0.065070 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | -0.072046 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | -0.068208 |
| 1 1 1 1 | 6 1 3 3 | 116 111 | 6781 | 0.043566 |
| 1 1 1 1 | 8 1 3 3 | 118 111 | 7014 | -0.050334 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.195659
Printed all double excitations greater than 0.041443
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2165 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5478 %
Double Excitation Contribution : 4.4522 %
||T1||/||T2|| : 4.6326
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 112 | | 0.959558 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.086936 |
| 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | 0.102330 |
| 1 1 1 1 | 5 2 3 3 | 115 112 | 6667 | -0.057775 |
| 1 1 1 1 | 6 2 3 3 | 116 112 | 6782 | 0.071686 |
| 1 1 1 1 | 8 2 3 3 | 118 112 | 7015 | -0.044629 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.195497
Printed all double excitations greater than 0.042200
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.2059 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9602 %
Double Excitation Contribution : 5.0398 %
||T1||/||T2|| : 4.3407
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 3 | 113 | | 0.963650 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | -0.053937 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | 6440 | 0.095643 |
| 1 1 1 1 | 3 3 3 3 | 113 113 | 6441 | -0.047877 |
| 1 1 1 1 | 5 3 3 3 | 115 113 | 6668 | -0.050976 |
| 1 1 1 1 | 6 3 3 3 | 116 113 | 6783 | 0.062605 |
| 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | 0.053958 |
| 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | 0.053958 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.194895
Printed all double excitations greater than 0.044899
--------------------------
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 0.2594473503 7.0599215314
2 0.3079727926 8.3803659858
3 0.4507263001 12.2648865262
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -123.771614700292119
@@ 1 2 -123.723089257991219
@@ 1 3 -123.580335750473495
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0599 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1831 %
Double Excitation Contribution (+/-): 0.0982 % / 0.7187 %
||T1||/||T2|| : 11.0191
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 | | 0.953756 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.033572 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | -0.028250 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | (-) 6666 | -0.024034 |
| 1 1 1 1 | 6 1 3 3 | 116 111 | (-) 6781 | 0.020194 |
| 1 1 1 1 | 8 1 3 3 | 118 111 | (-) 7014 | -0.026953 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9557
Printed all single excitations greater than 0.199181
Printed all double excitations greater than 0.018076
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3804 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2521 %
Double Excitation Contribution (+/-): 0.0497 % / 0.6982 %
||T1||/||T2|| : 11.5198
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 112 | | 0.967135 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.041573 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | -0.026247 |
| 1 1 1 1 | 5 2 3 3 | 115 112 | (-) 6667 | -0.022912 |
| 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | 0.029357 |
| 1 1 1 1 | 8 2 3 3 | 118 112 | (-) 7015 | -0.020598 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.199251
Printed all double excitations greater than 0.017296
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.2649 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0263 %
Double Excitation Contribution (+/-): 0.0929 % / 0.8808 %
||T1||/||T2|| : 10.0845
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 | | -0.210236 |
| 1 1 | 3 3 | 113 | | 0.950374 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.049903 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | -0.030128 |
| 1 1 1 1 | 5 3 3 3 | 115 113 | (-) 6668 | -0.021697 |
| 1 1 1 1 | 6 3 3 3 | 116 113 | (-) 6783 | 0.020323 |
| 1 1 1 1 | 8 3 3 3 | 118 113 | (-) 7016 | -0.019954 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.199024
Printed all double excitations greater than 0.019736
*******************************************************************************
--------------------------
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 0.2693098692 7.3282943227
2 0.4048422683 11.0163185083
3 0.5432366186 14.7822203459
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -123.761752181383940
@@ 2 2 -123.626219782257607
@@ 2 3 -123.487825431987986
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3283 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5620 %
Double Excitation Contribution : 5.4380 %
||T1||/||T2|| : 4.1700
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 | | 0.951279 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.099995 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.089979 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.078372 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.059037 |
| 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.054674 |
| 2 1 1 1 | 26 32 3 2 | 88 87 | 14192 | -0.056657 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.194486
Printed all double excitations greater than 0.046639
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0163 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7596 %
Double Excitation Contribution : 4.2404 %
||T1||/||T2|| : 4.7521
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 3 | 64 | | 0.941054 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.066536 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.070250 |
| 1 1 2 1 | 53 33 1 2 | 146 88 | 14414 | -0.044738 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9471
Printed all single excitations greater than 0.195714
Printed all double excitations greater than 0.041185
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7822 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2984 %
Double Excitation Contribution : 9.7016 %
||T1||/||T2|| : 3.0508
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 3 | 65 | | 0.932694 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.133813 |
| 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.072013 |
| 2 1 1 1 | 12 35 2 2 | 43 90 | 14639 | -0.085190 |
| 2 1 1 1 | 13 35 2 2 | 44 90 | 14640 | 0.062715 |
| 2 1 1 1 | 14 35 2 2 | 45 90 | 14641 | -0.064803 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | 14413 | -0.145294 |
| 4 1 3 1 | 1 33 1 2 | 149 88 | 14417 | -0.071061 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.190051
Printed all double excitations greater than 0.062295
*******************************************************************************
--------------------------
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 0.2000700707 5.4441835631
2 0.3520906045 9.5808727171
3 0.5445859961 14.8189387765
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -123.830991979885397
@@ 2 2 -123.678971446050767
@@ 2 3 -123.486476054450620
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4442 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4289 %
Double Excitation Contribution (+/-): 0.0561 % / 0.5150 %
||T1||/||T2|| : 13.1947
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 | | 0.810247 |
| 2 1 | 2 3 | 64 | | -0.562710 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.026183 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.024813 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.017920 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.019719 |
| 2 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | 0.016485 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.199428
Printed all double excitations greater than 0.015114
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5809 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9886 %
Double Excitation Contribution (+/-): 0.0798 % / 0.9316 %
||T1||/||T2|| : 9.8930
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.563115 |
| 2 1 | 2 3 | 64 | | 0.790349 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.020942 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.026074 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.020335 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.020791 |
| 2 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | 0.021663 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.040451 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | -0.028717 |
| 1 1 2 1 | 53 33 1 2 | 146 88 | (-) 14414 | 0.026772 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.198986
Printed all double excitations greater than 0.020114
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8189 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7725 %
Double Excitation Contribution (+/-): 0.0845 % / 1.1430 %
||T1||/||T2|| : 8.9704
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 3 | 65 | | 0.977009 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 12 35 2 2 | 43 90 | (-) 14639 | 0.037807 |
| 2 1 1 1 | 13 35 2 2 | 44 90 | (-) 14640 | -0.041211 |
| 2 1 1 1 | 14 35 2 2 | 45 90 | (-) 14641 | 0.028143 |
| 2 1 1 1 | 16 35 2 2 | 47 90 | (-) 14643 | 0.026410 |
| 2 1 1 1 | 17 35 2 2 | 48 90 | (-) 14644 | -0.025198 |
| 2 1 1 1 | 19 35 2 2 | 50 90 | (-) 14646 | 0.025424 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | -0.025761 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.198769
Printed all double excitations greater than 0.022158
*******************************************************************************
--------------------------
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 0.2693098692 7.3282943227
2 0.4048422683 11.0163185082
3 0.5432366186 14.7822203459
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -123.761752181383955
@@ 3 2 -123.626219782257706
@@ 3 3 -123.487825431988128
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3283 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5620 %
Double Excitation Contribution : 5.4380 %
||T1||/||T2|| : 4.1700
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 | | 0.951279 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.099995 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.089979 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.078372 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.059037 |
| 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.054674 |
| 3 1 1 1 | 26 32 3 2 | 88 87 | 14192 | -0.056657 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.194486
Printed all double excitations greater than 0.046639
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0163 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7596 %
Double Excitation Contribution : 4.2404 %
||T1||/||T2|| : 4.7521
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 3 | 64 | | 0.941054 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.066536 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.070250 |
| 1 1 3 1 | 37 33 1 2 | 146 88 | 14414 | -0.044738 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9471
Printed all single excitations greater than 0.195714
Printed all double excitations greater than 0.041185
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7822 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2984 %
Double Excitation Contribution : 9.7016 %
||T1||/||T2|| : 3.0508
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 3 | 65 | | 0.932694 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.133813 |
| 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.072013 |
| 3 1 1 1 | 12 35 2 2 | 43 90 | 14639 | -0.085190 |
| 3 1 1 1 | 13 35 2 2 | 44 90 | 14640 | 0.062715 |
| 3 1 1 1 | 14 35 2 2 | 45 90 | 14641 | -0.064803 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | 14413 | -0.145294 |
| 1 1 3 1 | 40 33 1 2 | 149 88 | 14417 | -0.071061 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.190051
Printed all double excitations greater than 0.062295
*******************************************************************************
--------------------------
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 0.2000700707 5.4441835631
2 0.3520906045 9.5808727171
3 0.5445859961 14.8189387765
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -123.830991979885397
@@ 3 2 -123.678971446050852
@@ 3 3 -123.486476054450776
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4442 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4289 %
Double Excitation Contribution (+/-): 0.0561 % / 0.5150 %
||T1||/||T2|| : 13.1947
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 | | 0.810247 |
| 3 1 | 2 3 | 64 | | -0.562710 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.026183 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.024813 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.017920 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.019719 |
| 3 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | 0.016485 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.199428
Printed all double excitations greater than 0.015114
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5809 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9886 %
Double Excitation Contribution (+/-): 0.0798 % / 0.9316 %
||T1||/||T2|| : 9.8930
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.563115 |
| 3 1 | 2 3 | 64 | | 0.790349 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.020942 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.026074 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.020335 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.020791 |
| 3 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | 0.021663 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.040451 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | -0.028717 |
| 1 1 3 1 | 37 33 1 2 | 146 88 | (-) 14414 | 0.026772 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.198986
Printed all double excitations greater than 0.020114
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8189 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7725 %
Double Excitation Contribution (+/-): 0.0845 % / 1.1430 %
||T1||/||T2|| : 8.9704
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 3 | 65 | | 0.977009 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 12 35 2 2 | 43 90 | (-) 14639 | 0.037807 |
| 3 1 1 1 | 13 35 2 2 | 44 90 | (-) 14640 | -0.041211 |
| 3 1 1 1 | 14 35 2 2 | 45 90 | (-) 14641 | 0.028143 |
| 3 1 1 1 | 16 35 2 2 | 47 90 | (-) 14643 | 0.026410 |
| 3 1 1 1 | 17 35 2 2 | 48 90 | (-) 14644 | -0.025198 |
| 3 1 1 1 | 19 35 2 2 | 50 90 | (-) 14646 | 0.025424 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | -0.025761 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.198769
Printed all double excitations greater than 0.022158
*******************************************************************************
--------------------------
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 0.4645576207 12.6412559043
2 0.6100037260 16.5990457564
3 0.6974376280 18.9782432590
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.566504429907923
@@ 4 2 -123.421058324646509
@@ 4 3 -123.333624422562295
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.6413 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.0283 %
Double Excitation Contribution : 15.9717 %
||T1||/||T2|| : 2.2937
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 | | 0.911820 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.187674 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.178198 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.178198 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | -0.152248 |
| 4 1 1 1 | 5 13 1 2 | 5 68 | 34271 | -0.085009 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.183334
Printed all double excitations greater than 0.079929
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5990 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.1497 %
Double Excitation Contribution : 83.8503 %
||T1||/||T2|| : 0.4389
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 | | 0.126094 |
| 3 2 | 1 1 | 49 | | 0.126094 |
| 4 1 | 1 3 | 33 | | 0.335619 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.534631 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.457581 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.457581 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | 0.242772 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9529
Printed all single excitations greater than 0.080373
Printed all double excitations greater than 0.183140
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.9782 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.5522 %
Double Excitation Contribution : 90.4478 %
||T1||/||T2|| : 0.3250
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 | | -0.211759 |
| 3 2 | 1 1 | 49 | | 0.211759 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.623658 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.623658 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9314
Printed all single excitations greater than 0.061813
Printed all double excitations greater than 0.190208
*******************************************************************************
--------------------------
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 0.4646415784 12.6435405092
2 0.5738847522 15.6161984846
3 0.7000837986 19.0502492219
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.566420472218738
@@ 4 2 -123.457177298389695
@@ 4 3 -123.330978252032736
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.6435 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9781 %
Double Excitation Contribution (+/-): 0.0693 % / 0.9527 %
||T1||/||T2|| : 9.8414
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 | | 0.988324 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | 0.040482 |
| 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | -0.036370 |
| 4 1 1 1 | 7 13 1 2 | 7 68 | (-) 34273 | 0.031021 |
| 4 1 1 1 | 9 13 1 2 | 9 68 | (-) 34275 | 0.027570 |
| 4 1 1 1 | 10 13 1 2 | 10 68 | (-) 34276 | -0.020628 |
| 4 1 1 1 | 12 13 1 2 | 12 68 | (-) 34278 | 0.026490 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.198975
Printed all double excitations greater than 0.020218
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6162 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.2085 %
Double Excitation Contribution (+/-): 0.3340 % / 88.4575 %
||T1||/||T2|| : 0.3553
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 | | -0.195699 |
| 2 3 | 2 1 | 81 | | 0.125307 |
| 3 2 | 1 1 | 49 | | 0.195699 |
| 3 2 | 2 1 | 50 | | -0.125307 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | -0.533044 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.474913 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.474913 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | (-) 10396 | -0.314161 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.066958
Printed all double excitations greater than 0.188459
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.0502 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 56.4301 %
Double Excitation Contribution (+/-): 0.3383 % / 43.2316 %
||T1||/||T2|| : 1.1381
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 | | 0.476673 |
| 2 3 | 2 1 | 81 | | -0.183879 |
| 3 2 | 1 1 | 49 | | 0.476673 |
| 3 2 | 2 1 | 50 | | -0.183879 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.427697 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.427697 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9423
Printed all single excitations greater than 0.150240
Printed all double excitations greater than 0.132015
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 : -124.0310620505982939
Iter. 1: Coupled cluster CC3 energy : -124.0405852078165481
Iter. 2: Coupled cluster CC3 energy : -124.0406015257043606
Iter. 3: Coupled cluster CC3 energy : -124.0408805631781632
Iter. 4: Coupled cluster CC3 energy : -124.0409249067942881
Iter. 5: Coupled cluster CC3 energy : -124.0409147950655893
Iter. 6: Coupled cluster CC3 energy : -124.0409156552908883
Iter. 7: Coupled cluster CC3 energy : -124.0409157892801915
Iter. 8: Coupled cluster CC3 energy : -124.0409156974777858
Iter. 9: Coupled cluster CC3 energy : -124.0409157011059733
CC3 energy converged to within 0.10D-07 is -124.040915701106
Final 2-norm of the CC vector function: 4.28070891D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -123.6856254783
Total RSTAR energy: -124.0310620506
Total CC3 energy: -124.0409157011
+--------------------------------------------+
! 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= 0.485309
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2802802403 7.6268133064
2 0.3373694527 9.1802897975
3 0.4828487586 13.1389830843
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -123.760635460764149
@@ 1 2 -123.703546248430683
@@ 1 3 -123.558066942551463
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6268 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9823 %
Double Excitation Contribution : 5.0177 %
||T1||/||T2|| : 4.3508
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 | | 0.955287 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.101039 |
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | 0.066960 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | -0.075260 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | -0.075625 |
| 1 1 1 1 | 8 1 3 3 | 118 111 | 7014 | -0.050703 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.194918
Printed all double excitations greater than 0.044800
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1803 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1069 %
Double Excitation Contribution : 4.8931 %
||T1||/||T2|| : 4.4087
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 112 | | 0.957812 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.092020 |
| 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | 0.105739 |
| 1 1 1 1 | 5 2 3 3 | 115 112 | 6667 | -0.059686 |
| 1 1 1 1 | 6 2 3 3 | 116 112 | 6782 | 0.073221 |
| 1 1 1 1 | 8 2 3 3 | 118 112 | 7015 | -0.044391 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.195045
Printed all double excitations greater than 0.044241
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.1390 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6075 %
Double Excitation Contribution : 6.3925 %
||T1||/||T2|| : 3.8267
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 3 | 113 | | 0.956957 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | -0.055681 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | 6440 | 0.099478 |
| 1 1 1 1 | 5 3 3 3 | 115 113 | 6668 | -0.051973 |
| 1 1 1 1 | 6 3 3 3 | 116 113 | 6783 | 0.063347 |
| 2 2 1 1 | 1 1 3 3 | 63 63 | 27894 | -0.056604 |
| 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | 0.074863 |
| 3 3 1 1 | 1 1 3 3 | 63 63 | 41424 | -0.056604 |
| 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | 0.074863 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.193502
Printed all double excitations greater than 0.050567
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= 0.482849
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.280283 7.626875
2 0.337371 9.180325
3 0.482851 13.139054
Converged root to diff. -0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -123.558064330255490
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6269 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9823 %
Double Excitation Contribution : 5.0177 %
||T1||/||T2|| : 4.3508
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 | | 0.955287 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.101039 |
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | 0.066960 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | -0.075260 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | -0.075625 |
| 1 1 1 1 | 8 1 3 3 | 118 111 | 7014 | -0.050703 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.194918
Printed all double excitations greater than 0.044800
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1803 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1069 %
Double Excitation Contribution : 4.8931 %
||T1||/||T2|| : 4.4087
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 112 | | 0.957812 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.092020 |
| 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | 0.105739 |
| 1 1 1 1 | 5 2 3 3 | 115 112 | 6667 | -0.059686 |
| 1 1 1 1 | 6 2 3 3 | 116 112 | 6782 | 0.073221 |
| 1 1 1 1 | 8 2 3 3 | 118 112 | 7015 | -0.044391 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.195045
Printed all double excitations greater than 0.044241
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.1391 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6075 %
Double Excitation Contribution : 6.3925 %
||T1||/||T2|| : 3.8267
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 3 | 113 | | 0.956957 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | -0.055680 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | 6440 | 0.099478 |
| 1 1 1 1 | 5 3 3 3 | 115 113 | 6668 | -0.051973 |
| 1 1 1 1 | 6 3 3 3 | 116 113 | 6783 | 0.063347 |
| 2 2 1 1 | 1 1 3 3 | 63 63 | 27894 | -0.056604 |
| 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | 0.074863 |
| 3 3 1 1 | 1 1 3 3 | 63 63 | 41424 | -0.056604 |
| 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | 0.074863 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.193502
Printed all double excitations greater than 0.050567
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= 0.337371
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.280484 7.632361
2 0.337480 9.183294
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= 0.337480
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.280484 7.632359
2 0.337480 9.183292
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -123.703435906507693
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6324 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0235 %
Double Excitation Contribution : 4.9765 %
||T1||/||T2|| : 4.3697
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 | | 0.955546 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.100366 |
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | 0.066819 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | -0.075071 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | -0.075216 |
| 1 1 1 1 | 8 1 3 3 | 118 111 | 7014 | -0.050692 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.194960
Printed all double excitations greater than 0.044616
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1833 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1287 %
Double Excitation Contribution : 4.8713 %
||T1||/||T2|| : 4.4191
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 112 | | 0.957906 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.091699 |
| 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | 0.105522 |
| 1 1 1 1 | 5 2 3 3 | 115 112 | 6667 | -0.059591 |
| 1 1 1 1 | 6 2 3 3 | 116 112 | 6782 | 0.073161 |
| 1 1 1 1 | 8 2 3 3 | 118 112 | 7015 | -0.044400 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.195068
Printed all double excitations greater than 0.044142
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.280484
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.280558 7.634385
Converged root to diff. -0.000074 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -123.760357217663454
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6344 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0378 %
Double Excitation Contribution : 4.9622 %
||T1||/||T2|| : 4.3763
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 | | 0.955625 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.100129 |
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | 0.066762 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | -0.075016 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | -0.075073 |
| 1 1 1 1 | 8 1 3 3 | 118 111 | 7014 | -0.050693 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.194975
Printed all double excitations greater than 0.044552
--------------------------
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= 0.450726
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2577814937 7.0145912677
2 0.3077279562 8.3737036487
3 0.4493336770 12.2269913232
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -123.783134207389395
@@ 1 2 -123.733187744890216
@@ 1 3 -123.591582024109186
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0146 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0456 %
Double Excitation Contribution (+/-): 0.1210 % / 0.8334 %
||T1||/||T2|| : 10.1873
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 | | 0.954477 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.036102 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | -0.030288 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | (-) 6666 | -0.025119 |
| 1 1 1 1 | 6 1 3 3 | 116 111 | (-) 6781 | 0.020654 |
| 1 1 1 1 | 8 1 3 3 | 118 111 | (-) 7014 | -0.027625 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | -0.020927 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | -0.020927 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9570
Printed all single excitations greater than 0.199043
Printed all double excitations greater than 0.019538
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3737 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1555 %
Double Excitation Contribution (+/-): 0.0607 % / 0.7839 %
||T1||/||T2|| : 10.8355
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 112 | | 0.968908 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.044485 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | -0.026964 |
| 1 1 1 1 | 5 2 3 3 | 115 112 | (-) 6667 | -0.024629 |
| 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | 0.029840 |
| 1 1 1 1 | 8 2 3 3 | 118 112 | (-) 7015 | -0.020774 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.199154
Printed all double excitations greater than 0.018380
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.2270 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8558 %
Double Excitation Contribution (+/-): 0.1126 % / 1.0317 %
||T1||/||T2|| : 9.2949
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 | | -0.204137 |
| 1 1 | 3 3 | 113 | | 0.951290 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.054777 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | -0.031365 |
| 1 1 1 1 | 5 3 3 3 | 115 113 | (-) 6668 | -0.023674 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.198852
Printed all double excitations greater than 0.021394
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= 0.449334
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.257782 7.014612
2 0.307728 8.373707
3 0.449334 12.227004
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -123.591581564375886
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0146 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0456 %
Double Excitation Contribution (+/-): 0.1210 % / 0.8334 %
||T1||/||T2|| : 10.1873
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 | | 0.954477 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.036102 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | -0.030288 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | (-) 6666 | -0.025119 |
| 1 1 1 1 | 6 1 3 3 | 116 111 | (-) 6781 | 0.020654 |
| 1 1 1 1 | 8 1 3 3 | 118 111 | (-) 7014 | -0.027625 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | -0.020927 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | -0.020927 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9570
Printed all single excitations greater than 0.199043
Printed all double excitations greater than 0.019538
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3737 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1555 %
Double Excitation Contribution (+/-): 0.0607 % / 0.7839 %
||T1||/||T2|| : 10.8355
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 112 | | 0.968908 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.044486 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | -0.026964 |
| 1 1 1 1 | 5 2 3 3 | 115 112 | (-) 6667 | -0.024629 |
| 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | 0.029840 |
| 1 1 1 1 | 8 2 3 3 | 118 112 | (-) 7015 | -0.020774 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.199154
Printed all double excitations greater than 0.018380
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.2270 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8558 %
Double Excitation Contribution (+/-): 0.1126 % / 1.0317 %
||T1||/||T2|| : 9.2949
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 | | -0.204137 |
| 1 1 | 3 3 | 113 | | 0.951290 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.054777 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | -0.031365 |
| 1 1 1 1 | 5 3 3 3 | 115 113 | (-) 6668 | -0.023674 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.198852
Printed all double excitations greater than 0.021394
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= 0.307728
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.257944 7.019005
2 0.307795 8.375534
Converged root to diff. -0.000067 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -123.733120472302019
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0190 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0521 %
Double Excitation Contribution (+/-): 0.1201 % / 0.8278 %
||T1||/||T2|| : 10.2224
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 | | 0.954455 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.035935 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | -0.030177 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | (-) 6666 | -0.025064 |
| 1 1 1 1 | 6 1 3 3 | 116 111 | (-) 6781 | 0.020624 |
| 1 1 1 1 | 8 1 3 3 | 118 111 | (-) 7014 | -0.027598 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | -0.020798 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | -0.020798 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9570
Printed all single excitations greater than 0.199050
Printed all double excitations greater than 0.019472
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3755 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1594 %
Double Excitation Contribution (+/-): 0.0602 % / 0.7804 %
||T1||/||T2|| : 10.8611
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 112 | | 0.968828 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.044343 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | -0.026936 |
| 1 1 1 1 | 5 2 3 3 | 115 112 | (-) 6667 | -0.024561 |
| 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | 0.029808 |
| 1 1 1 1 | 8 2 3 3 | 118 112 | (-) 7015 | -0.020773 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.199158
Printed all double excitations greater than 0.018337
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.257944
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.257996 7.020426
Converged root to diff. -0.000052 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -123.782919791584462
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0204 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0538 %
Double Excitation Contribution (+/-): 0.1198 % / 0.8264 %
||T1||/||T2|| : 10.2317
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 | | 0.954461 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.035897 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | -0.030146 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | (-) 6666 | -0.025049 |
| 1 1 1 1 | 6 1 3 3 | 116 111 | (-) 6781 | 0.020615 |
| 1 1 1 1 | 8 1 3 3 | 118 111 | (-) 7014 | -0.027595 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | -0.020767 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | -0.020767 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9570
Printed all single excitations greater than 0.199052
Printed all double excitations greater than 0.019454
*******************************************************************************
--------------------------
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= 0.543237
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2676257017 7.2824657945
2 0.4034134139 10.9774374020
3 0.5394072256 14.6780172614
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -123.773289999366753
@@ 2 2 -123.637502287172097
@@ 2 3 -123.501508475506199
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2825 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8524 %
Double Excitation Contribution : 6.1476 %
||T1||/||T2|| : 3.9072
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 | | 0.947871 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.110516 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.093650 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.082275 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.063181 |
| 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.054991 |
| 2 1 1 1 | 26 32 3 2 | 88 87 | 14192 | -0.057342 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.193755
Printed all double excitations greater than 0.049589
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9774 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1089 %
Double Excitation Contribution : 4.8911 %
||T1||/||T2|| : 4.4097
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 3 | 64 | | 0.938352 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.076909 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.077036 |
| 1 1 2 1 | 53 33 1 2 | 146 88 | 14414 | -0.047371 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9458
Printed all single excitations greater than 0.195048
Printed all double excitations greater than 0.044232
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6780 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.5790 %
Double Excitation Contribution : 13.4210 %
||T1||/||T2|| : 2.5399
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 3 | 65 | | 0.912631 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.081303 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.162435 |
| 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.080534 |
| 2 1 1 1 | 12 35 2 2 | 43 90 | 14639 | -0.095984 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | 14412 | -0.077347 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | 14413 | -0.173102 |
| 4 1 3 1 | 1 33 1 2 | 149 88 | 14417 | -0.076900 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.186096
Printed all double excitations greater than 0.073269
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= 0.539407
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.267630 7.282574
2 0.403418 10.977555
3 0.539414 14.678209
Converged root to diff. -0.000007 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -123.501501421485159
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2826 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8524 %
Double Excitation Contribution : 6.1476 %
||T1||/||T2|| : 3.9072
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 | | 0.947871 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.110516 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.093652 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.082274 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.063181 |
| 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.054992 |
| 2 1 1 1 | 26 32 3 2 | 88 87 | 14192 | -0.057342 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.193755
Printed all double excitations greater than 0.049589
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9776 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1089 %
Double Excitation Contribution : 4.8911 %
||T1||/||T2|| : 4.4097
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 3 | 64 | | 0.938353 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.076908 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.077035 |
| 1 1 2 1 | 53 33 1 2 | 146 88 | 14414 | -0.047371 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9458
Printed all single excitations greater than 0.195048
Printed all double excitations greater than 0.044232
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6782 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.5790 %
Double Excitation Contribution : 13.4210 %
||T1||/||T2|| : 2.5399
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 3 | 65 | | 0.912632 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.081304 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.162434 |
| 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.080534 |
| 2 1 1 1 | 12 35 2 2 | 43 90 | 14639 | -0.095984 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | 14412 | -0.077347 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | 14413 | -0.173101 |
| 4 1 3 1 | 1 33 1 2 | 149 88 | 14417 | -0.076900 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.186096
Printed all double excitations greater than 0.073269
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= 0.403418
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.267785 7.286790
2 0.403582 10.982018
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= 0.403582
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.267784 7.286786
2 0.403582 10.982014
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -123.637334116858028
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2868 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8880 %
Double Excitation Contribution : 6.1120 %
||T1||/||T2|| : 3.9193
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 | | 0.948064 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.109921 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.093451 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.082096 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.062978 |
| 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.054987 |
| 2 1 1 1 | 26 32 3 2 | 88 87 | 14192 | -0.057326 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.193792
Printed all double excitations greater than 0.049445
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9820 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1406 %
Double Excitation Contribution : 4.8594 %
||T1||/||T2|| : 4.4248
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 3 | 64 | | 0.938524 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.076241 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.076686 |
| 1 1 2 1 | 53 33 1 2 | 146 88 | 14414 | -0.047250 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9459
Printed all single excitations greater than 0.195080
Printed all double excitations greater than 0.044088
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.267784
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.267927 7.290668
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.267927
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.267927 7.290665
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -123.772988692412667
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2907 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9183 %
Double Excitation Contribution : 6.0817 %
||T1||/||T2|| : 3.9297
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 | | 0.948239 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.109423 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.093276 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.081939 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.062806 |
| 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.054978 |
| 2 1 1 1 | 26 32 3 2 | 88 87 | 14192 | -0.057313 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.193823
Printed all double excitations greater than 0.049322
*******************************************************************************
--------------------------
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= 0.544586
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1999598622 5.4411846361
2 0.3511275855 9.5546676358
3 0.5431031466 14.7785883878
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -123.840955838933951
@@ 2 2 -123.689788115605054
@@ 2 3 -123.497812554503284
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4412 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3477 %
Double Excitation Contribution (+/-): 0.0654 % / 0.5869 %
||T1||/||T2|| : 12.3411
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 | | 0.812329 |
| 2 1 | 2 3 | 64 | | -0.559004 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.029037 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.025802 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.018952 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.021225 |
| 2 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | 0.016873 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.199347
Printed all double excitations greater than 0.016153
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5547 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8345 %
Double Excitation Contribution (+/-): 0.0976 % / 1.0679 %
||T1||/||T2|| : 9.2086
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 | | 0.559742 |
| 2 1 | 2 3 | 64 | | 0.791758 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.022413 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.027325 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.021861 |
| 2 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | 0.021859 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.044840 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | -0.029816 |
| 1 1 2 1 | 53 33 1 2 | 146 88 | (-) 14414 | 0.028352 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.198831
Printed all double excitations greater than 0.021592
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7786 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4579 %
Double Excitation Contribution (+/-): 0.1031 % / 1.4390 %
||T1||/||T2|| : 7.9903
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 3 | 65 | | 0.975776 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.026373 |
| 2 1 1 1 | 12 35 2 2 | 43 90 | (-) 14639 | 0.040395 |
| 2 1 1 1 | 13 35 2 2 | 44 90 | (-) 14640 | -0.044689 |
| 2 1 1 1 | 14 35 2 2 | 45 90 | (-) 14641 | 0.028985 |
| 2 1 1 1 | 16 35 2 2 | 47 90 | (-) 14643 | 0.028142 |
| 2 1 1 1 | 17 35 2 2 | 48 90 | (-) 14644 | -0.025814 |
| 2 1 1 1 | 19 35 2 2 | 50 90 | (-) 14646 | 0.025871 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | -0.034388 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | -0.026117 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.198452
Printed all double excitations greater than 0.024837
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= 0.543103
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.199961 5.441204
2 0.351128 9.554680
3 0.543104 14.778604
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -123.497811978871013
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4412 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3477 %
Double Excitation Contribution (+/-): 0.0654 % / 0.5869 %
||T1||/||T2|| : 12.3411
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 | | 0.812329 |
| 2 1 | 2 3 | 64 | | -0.559003 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.029037 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.025802 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.018952 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.021225 |
| 2 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | 0.016873 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.199347
Printed all double excitations greater than 0.016153
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5547 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8345 %
Double Excitation Contribution (+/-): 0.0976 % / 1.0679 %
||T1||/||T2|| : 9.2086
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 | | 0.559740 |
| 2 1 | 2 3 | 64 | | 0.791759 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.022413 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.027325 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.021861 |
| 2 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | 0.021859 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.044840 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | -0.029816 |
| 1 1 2 1 | 53 33 1 2 | 146 88 | (-) 14414 | 0.028352 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.198831
Printed all double excitations greater than 0.021592
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7786 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4579 %
Double Excitation Contribution (+/-): 0.1031 % / 1.4390 %
||T1||/||T2|| : 7.9903
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 3 | 65 | | 0.975776 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.026373 |
| 2 1 1 1 | 12 35 2 2 | 43 90 | (-) 14639 | 0.040395 |
| 2 1 1 1 | 13 35 2 2 | 44 90 | (-) 14640 | -0.044689 |
| 2 1 1 1 | 14 35 2 2 | 45 90 | (-) 14641 | 0.028985 |
| 2 1 1 1 | 16 35 2 2 | 47 90 | (-) 14643 | 0.028142 |
| 2 1 1 1 | 17 35 2 2 | 48 90 | (-) 14644 | -0.025814 |
| 2 1 1 1 | 19 35 2 2 | 50 90 | (-) 14646 | 0.025871 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | -0.034388 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | -0.026117 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.198452
Printed all double excitations greater than 0.024837
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= 0.351128
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.200106 5.445166
2 0.351297 9.559265
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= 0.351297
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.200106 5.445164
2 0.351296 9.559264
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -123.689619213180592
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4452 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3523 %
Double Excitation Contribution (+/-): 0.0649 % / 0.5828 %
||T1||/||T2|| : 12.3848
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 | | 0.812284 |
| 2 1 | 2 3 | 64 | | -0.559137 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.028842 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.025724 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.018902 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.021140 |
| 2 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | 0.016866 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.199351
Printed all double excitations greater than 0.016096
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5593 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8445 %
Double Excitation Contribution (+/-): 0.0966 % / 1.0590 %
||T1||/||T2|| : 9.2487
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 | | 0.559793 |
| 2 1 | 2 3 | 64 | | 0.791798 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.022207 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.027186 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.021763 |
| 2 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | 0.021841 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.044608 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | -0.029756 |
| 1 1 2 1 | 53 33 1 2 | 146 88 | (-) 14414 | 0.028277 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.198841
Printed all double excitations greater than 0.021499
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.200106
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.200210 5.447992
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.200210
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.200210 5.447991
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 -123.840705710504892
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4480 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3550 %
Double Excitation Contribution (+/-): 0.0646 % / 0.5804 %
||T1||/||T2|| : 12.4111
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 | | 0.812320 |
| 2 1 | 2 3 | 64 | | -0.559127 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.028729 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.025675 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.018874 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.021091 |
| 2 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | 0.016864 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.199354
Printed all double excitations greater than 0.016063
*******************************************************************************
--------------------------
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= 0.543237
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2676257017 7.2824657945
2 0.4034134139 10.9774374020
3 0.5394072256 14.6780172614
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -123.773289999366753
@@ 3 2 -123.637502287172140
@@ 3 3 -123.501508475506100
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2825 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8524 %
Double Excitation Contribution : 6.1476 %
||T1||/||T2|| : 3.9072
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 | | 0.947871 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.110516 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.093650 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.082275 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.063181 |
| 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.054991 |
| 3 1 1 1 | 26 32 3 2 | 88 87 | 14192 | -0.057342 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.193755
Printed all double excitations greater than 0.049589
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9774 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1089 %
Double Excitation Contribution : 4.8911 %
||T1||/||T2|| : 4.4097
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 3 | 64 | | 0.938352 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.076909 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.077036 |
| 1 1 3 1 | 37 33 1 2 | 146 88 | 14414 | -0.047371 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9458
Printed all single excitations greater than 0.195048
Printed all double excitations greater than 0.044232
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6780 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.5790 %
Double Excitation Contribution : 13.4210 %
||T1||/||T2|| : 2.5399
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 3 | 65 | | 0.912631 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.081303 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.162435 |
| 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.080534 |
| 3 1 1 1 | 12 35 2 2 | 43 90 | 14639 | -0.095984 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | 14412 | -0.077347 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | 14413 | -0.173102 |
| 1 1 3 1 | 40 33 1 2 | 149 88 | 14417 | -0.076900 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.186096
Printed all double excitations greater than 0.073269
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= 0.539407
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.267630 7.282574
2 0.403418 10.977555
3 0.539414 14.678209
Converged root to diff. -0.000007 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -123.501501421485074
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2826 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8524 %
Double Excitation Contribution : 6.1476 %
||T1||/||T2|| : 3.9072
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 | | 0.947871 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.110516 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.093652 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.082274 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.063181 |
| 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.054992 |
| 3 1 1 1 | 26 32 3 2 | 88 87 | 14192 | -0.057342 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.193755
Printed all double excitations greater than 0.049589
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9776 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1089 %
Double Excitation Contribution : 4.8911 %
||T1||/||T2|| : 4.4097
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 3 | 64 | | 0.938353 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.076908 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.077035 |
| 1 1 3 1 | 37 33 1 2 | 146 88 | 14414 | -0.047371 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9458
Printed all single excitations greater than 0.195048
Printed all double excitations greater than 0.044232
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6782 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.5790 %
Double Excitation Contribution : 13.4210 %
||T1||/||T2|| : 2.5399
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 3 | 65 | | 0.912632 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.081304 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.162434 |
| 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.080534 |
| 3 1 1 1 | 12 35 2 2 | 43 90 | 14639 | -0.095984 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | 14412 | -0.077347 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | 14413 | -0.173101 |
| 1 1 3 1 | 40 33 1 2 | 149 88 | 14417 | -0.076900 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.186096
Printed all double excitations greater than 0.073269
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= 0.403418
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.267785 7.286790
2 0.403582 10.982018
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= 0.403582
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.267784 7.286786
2 0.403582 10.982014
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -123.637334116858071
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2868 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8880 %
Double Excitation Contribution : 6.1120 %
||T1||/||T2|| : 3.9193
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 | | 0.948064 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.109921 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.093451 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.082096 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.062978 |
| 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.054987 |
| 3 1 1 1 | 26 32 3 2 | 88 87 | 14192 | -0.057326 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.193792
Printed all double excitations greater than 0.049445
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9820 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1406 %
Double Excitation Contribution : 4.8594 %
||T1||/||T2|| : 4.4248
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 3 | 64 | | 0.938524 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.076241 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.076686 |
| 1 1 3 1 | 37 33 1 2 | 146 88 | 14414 | -0.047250 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9459
Printed all single excitations greater than 0.195080
Printed all double excitations greater than 0.044088
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.267784
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.267927 7.290668
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.267927
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.267927 7.290665
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -123.772988692412667
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2907 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9183 %
Double Excitation Contribution : 6.0817 %
||T1||/||T2|| : 3.9297
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 | | 0.948239 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.109423 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.093276 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.081939 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.062806 |
| 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.054978 |
| 3 1 1 1 | 26 32 3 2 | 88 87 | 14192 | -0.057313 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.193823
Printed all double excitations greater than 0.049322
*******************************************************************************
--------------------------
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= 0.544586
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1999598622 5.4411846361
2 0.3511275855 9.5546676358
3 0.5431031466 14.7785883878
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -123.840955838933965
@@ 3 2 -123.689788115605083
@@ 3 3 -123.497812554503170
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4412 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3477 %
Double Excitation Contribution (+/-): 0.0654 % / 0.5869 %
||T1||/||T2|| : 12.3411
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 | | 0.812329 |
| 3 1 | 2 3 | 64 | | -0.559004 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.029037 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.025802 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.018952 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.021225 |
| 3 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | 0.016873 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.199347
Printed all double excitations greater than 0.016153
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5547 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8345 %
Double Excitation Contribution (+/-): 0.0976 % / 1.0679 %
||T1||/||T2|| : 9.2086
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 | | 0.559742 |
| 3 1 | 2 3 | 64 | | 0.791758 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.022413 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.027325 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.021861 |
| 3 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | 0.021859 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.044840 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | -0.029816 |
| 1 1 3 1 | 37 33 1 2 | 146 88 | (-) 14414 | 0.028352 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.198831
Printed all double excitations greater than 0.021592
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7786 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4579 %
Double Excitation Contribution (+/-): 0.1031 % / 1.4390 %
||T1||/||T2|| : 7.9903
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 3 | 65 | | 0.975776 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.026373 |
| 3 1 1 1 | 12 35 2 2 | 43 90 | (-) 14639 | 0.040395 |
| 3 1 1 1 | 13 35 2 2 | 44 90 | (-) 14640 | -0.044689 |
| 3 1 1 1 | 14 35 2 2 | 45 90 | (-) 14641 | 0.028985 |
| 3 1 1 1 | 16 35 2 2 | 47 90 | (-) 14643 | 0.028142 |
| 3 1 1 1 | 17 35 2 2 | 48 90 | (-) 14644 | -0.025814 |
| 3 1 1 1 | 19 35 2 2 | 50 90 | (-) 14646 | 0.025871 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | -0.034388 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | -0.026117 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.198452
Printed all double excitations greater than 0.024837
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= 0.543103
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.199961 5.441204
2 0.351128 9.554680
3 0.543104 14.778604
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -123.497811978870899
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4412 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3477 %
Double Excitation Contribution (+/-): 0.0654 % / 0.5869 %
||T1||/||T2|| : 12.3411
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 | | 0.812329 |
| 3 1 | 2 3 | 64 | | -0.559003 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.029037 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.025802 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.018952 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.021225 |
| 3 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | 0.016873 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.199347
Printed all double excitations greater than 0.016153
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5547 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8345 %
Double Excitation Contribution (+/-): 0.0976 % / 1.0679 %
||T1||/||T2|| : 9.2086
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 | | 0.559740 |
| 3 1 | 2 3 | 64 | | 0.791759 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.022413 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.027325 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.021861 |
| 3 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | 0.021859 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.044840 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | -0.029816 |
| 1 1 3 1 | 37 33 1 2 | 146 88 | (-) 14414 | 0.028352 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.198831
Printed all double excitations greater than 0.021592
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7786 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4579 %
Double Excitation Contribution (+/-): 0.1031 % / 1.4390 %
||T1||/||T2|| : 7.9903
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 3 | 65 | | 0.975776 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.026373 |
| 3 1 1 1 | 12 35 2 2 | 43 90 | (-) 14639 | 0.040395 |
| 3 1 1 1 | 13 35 2 2 | 44 90 | (-) 14640 | -0.044689 |
| 3 1 1 1 | 14 35 2 2 | 45 90 | (-) 14641 | 0.028985 |
| 3 1 1 1 | 16 35 2 2 | 47 90 | (-) 14643 | 0.028142 |
| 3 1 1 1 | 17 35 2 2 | 48 90 | (-) 14644 | -0.025814 |
| 3 1 1 1 | 19 35 2 2 | 50 90 | (-) 14646 | 0.025871 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | -0.034388 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | -0.026117 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.198452
Printed all double excitations greater than 0.024837
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= 0.351128
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.200106 5.445166
2 0.351297 9.559265
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= 0.351297
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.200106 5.445164
2 0.351296 9.559264
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -123.689619213180620
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4452 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3523 %
Double Excitation Contribution (+/-): 0.0649 % / 0.5828 %
||T1||/||T2|| : 12.3848
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 | | 0.812284 |
| 3 1 | 2 3 | 64 | | -0.559137 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.028842 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.025724 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.018902 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.021140 |
| 3 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | 0.016866 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.199351
Printed all double excitations greater than 0.016096
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5593 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8445 %
Double Excitation Contribution (+/-): 0.0966 % / 1.0590 %
||T1||/||T2|| : 9.2487
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 | | 0.559793 |
| 3 1 | 2 3 | 64 | | 0.791798 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.022207 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.027186 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.021763 |
| 3 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | 0.021841 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.044608 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | -0.029756 |
| 1 1 3 1 | 37 33 1 2 | 146 88 | (-) 14414 | 0.028277 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.198841
Printed all double excitations greater than 0.021499
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.200106
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.200210 5.447992
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.200210
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.200210 5.447991
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 -123.840705710504906
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4480 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3550 %
Double Excitation Contribution (+/-): 0.0646 % / 0.5804 %
||T1||/||T2|| : 12.4111
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 | | 0.812320 |
| 3 1 | 2 3 | 64 | | -0.559127 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.028729 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.025675 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.018874 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.021091 |
| 3 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | 0.016864 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.199354
Printed all double excitations greater than 0.016063
*******************************************************************************
--------------------------
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= 0.697438
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4572381195 12.4420821446
2 0.5759334401 15.6719461168
3 0.6621637460 18.0183921022
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.583677581624613
@@ 4 2 -123.464982261046515
@@ 4 3 -123.378751955110630
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4421 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.8080 %
Double Excitation Contribution : 24.1920 %
||T1||/||T2|| : 1.7702
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 | | 0.864880 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.248960 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.228580 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.228580 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | -0.184285 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.174136
Printed all double excitations greater than 0.098371
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6719 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 21.1152 %
Double Excitation Contribution : 78.8848 %
||T1||/||T2|| : 0.5174
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 | | 0.097235 |
| 3 2 | 1 1 | 49 | | 0.097235 |
| 4 1 | 1 3 | 33 | | 0.426478 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.526527 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.434695 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.434695 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | 0.220790 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9512
Printed all single excitations greater than 0.091903
Printed all double excitations greater than 0.177634
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.0184 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.4392 %
Double Excitation Contribution : 96.5608 %
||T1||/||T2|| : 0.1887
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 | | -0.129484 |
| 3 2 | 1 1 | 49 | | 0.129484 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.644521 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.644521 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9297
Printed all single excitations greater than 0.037090
Printed all double excitations greater than 0.196531
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= 0.662164
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.457345 12.444988
2 0.576289 15.681612
3 0.662562 18.029233
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= 0.662562
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.457344 12.444957
2 0.576285 15.681506
3 0.662558 18.029113
Converged root to diff. 0.000004 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -123.378357953081277
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4450 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.9173 %
Double Excitation Contribution : 24.0827 %
||T1||/||T2|| : 1.7755
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 | | 0.865520 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.248121 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.228005 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.228005 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | -0.183999 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.174261
Printed all double excitations greater than 0.098148
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6815 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 21.0418 %
Double Excitation Contribution : 78.9582 %
||T1||/||T2|| : 0.5162
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 | | 0.097410 |
| 3 2 | 1 1 | 49 | | 0.097410 |
| 4 1 | 1 3 | 33 | | 0.425483 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.526432 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.435108 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.435108 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | 0.221229 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9512
Printed all single excitations greater than 0.091743
Printed all double excitations greater than 0.177717
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.0291 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.4618 %
Double Excitation Contribution : 96.5382 %
||T1||/||T2|| : 0.1894
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 | | -0.129906 |
| 3 2 | 1 1 | 49 | | 0.129906 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.644408 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.644408 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9297
Printed all single excitations greater than 0.037212
Printed all double excitations greater than 0.196508
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= 0.576285
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.457593 12.451738
2 0.577114 15.704070
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= 0.577114
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.457591 12.451677
2 0.577106 15.703861
Converged root to diff. 0.000008 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -123.463809394838975
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4517 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.1707 %
Double Excitation Contribution : 23.8293 %
||T1||/||T2|| : 1.7879
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 | | 0.867002 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.246168 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.226661 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.226661 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | -0.183332 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.174552
Printed all double excitations greater than 0.097631
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7039 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.8789 %
Double Excitation Contribution : 79.1211 %
||T1||/||T2|| : 0.5137
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 | | 0.097888 |
| 3 2 | 1 1 | 49 | | 0.097888 |
| 4 1 | 1 3 | 33 | | 0.423186 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.526094 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.435996 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.435996 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | 0.222594 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9512
Printed all single excitations greater than 0.091387
Printed all double excitations greater than 0.177900
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.457591
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.457910 12.460372
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.457910
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.457909 12.460350
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -123.583006247085621
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4604 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.4957 %
Double Excitation Contribution : 23.5043 %
||T1||/||T2|| : 1.8040
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 | | 0.868897 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.243699 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.224906 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.224906 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | -0.182465 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.174924
Printed all double excitations greater than 0.096963
*******************************************************************************
--------------------------
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= 0.700084
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4636275327 12.6159469226
2 0.5331800347 14.5085667779
3 0.6677321038 18.1699148258
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.577288168406639
@@ 4 2 -123.507735666385031
@@ 4 3 -123.373183597305982
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.6159 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8129 %
Double Excitation Contribution (+/-): 0.0843 % / 1.1028 %
||T1||/||T2|| : 9.1234
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 | | 0.987553 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.022131 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.022131 |
| 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | 0.044420 |
| 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | -0.037803 |
| 4 1 1 1 | 7 13 1 2 | 7 68 | (-) 34273 | 0.032430 |
| 4 1 1 1 | 9 13 1 2 | 9 68 | (-) 34275 | 0.029385 |
| 4 1 1 1 | 12 13 1 2 | 12 68 | (-) 34278 | 0.026884 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.198809
Printed all double excitations greater than 0.021791
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5086 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.2500 %
Double Excitation Contribution (+/-): 0.4059 % / 92.3440 %
||T1||/||T2|| : 0.2796
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 | | -0.156853 |
| 2 3 | 2 1 | 81 | | 0.100898 |
| 3 2 | 1 1 | 49 | | 0.156853 |
| 3 2 | 2 1 | 50 | | -0.100898 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | -0.550321 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.479001 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.479001 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | (-) 10396 | -0.318785 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.053852
Printed all double excitations greater than 0.192614
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.1699 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 21.9851 %
Double Excitation Contribution (+/-): 0.3559 % / 77.6590 %
||T1||/||T2|| : 0.5309
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 | | 0.305549 |
| 3 2 | 1 1 | 49 | | 0.305549 |
| 4 1 | 1 3 | 33 | | 0.104607 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.576244 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.576244 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9283
Printed all single excitations greater than 0.093776
Printed all double excitations greater than 0.176652
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= 0.667732
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.463637 12.616210
2 0.533572 14.519220
3 0.668085 18.179526
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= 0.668085
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.463637 12.616207
2 0.533568 14.519113
3 0.668082 18.179445
Converged root to diff. 0.000003 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -123.372833379064915
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.6162 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8133 %
Double Excitation Contribution (+/-): 0.0843 % / 1.1024 %
||T1||/||T2|| : 9.1251
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 | | 0.987554 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.022096 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.022096 |
| 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | 0.044417 |
| 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | -0.037800 |
| 4 1 1 1 | 7 13 1 2 | 7 68 | (-) 34273 | 0.032429 |
| 4 1 1 1 | 9 13 1 2 | 9 68 | (-) 34275 | 0.029384 |
| 4 1 1 1 | 12 13 1 2 | 12 68 | (-) 34278 | 0.026884 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.198810
Printed all double excitations greater than 0.021787
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5191 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.2693 %
Double Excitation Contribution (+/-): 0.4049 % / 92.3258 %
||T1||/||T2|| : 0.2800
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 | | -0.157051 |
| 2 3 | 2 1 | 81 | | 0.101062 |
| 3 2 | 1 1 | 49 | | 0.157051 |
| 3 2 | 2 1 | 50 | | -0.101062 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | -0.549930 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.479081 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.479081 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | (-) 10396 | -0.318999 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.053923
Printed all double excitations greater than 0.192594
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.1794 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 22.1584 %
Double Excitation Contribution (+/-): 0.3554 % / 77.4861 %
||T1||/||T2|| : 0.5335
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 | | 0.306796 |
| 3 2 | 1 1 | 49 | | 0.306796 |
| 4 1 | 1 3 | 33 | | 0.104294 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.575558 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.575558 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9283
Printed all single excitations greater than 0.094145
Printed all double excitations greater than 0.176456
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= 0.533568
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.463760 12.619538
2 0.535102 14.560877
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= 0.535102
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.463759 12.619528
2 0.535087 14.560453
Converged root to diff. 0.000016 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -123.505828887040607
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.6195 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8216 %
Double Excitation Contribution (+/-): 0.0836 % / 1.0948 %
||T1||/||T2|| : 9.1575
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 | | 0.987596 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.022010 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.022010 |
| 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | 0.044170 |
| 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | -0.037703 |
| 4 1 1 1 | 7 13 1 2 | 7 68 | (-) 34273 | 0.032354 |
| 4 1 1 1 | 9 13 1 2 | 9 68 | (-) 34275 | 0.029287 |
| 4 1 1 1 | 12 13 1 2 | 12 68 | (-) 34278 | 0.026872 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.198818
Printed all double excitations greater than 0.021711
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5605 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.3565 %
Double Excitation Contribution (+/-): 0.4015 % / 92.2420 %
||T1||/||T2|| : 0.2818
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 | | -0.157920 |
| 2 3 | 2 1 | 81 | | 0.101810 |
| 3 2 | 1 1 | 49 | | 0.157920 |
| 3 2 | 2 1 | 50 | | -0.101810 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | -0.548446 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.479299 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.479299 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | (-) 10396 | -0.319858 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.054246
Printed all double excitations greater than 0.192503
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.463759
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.463811 12.620942
Converged root to diff. -0.000052 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -123.577104615859227
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.6209 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8245 %
Double Excitation Contribution (+/-): 0.0833 % / 1.0922 %
||T1||/||T2|| : 9.1691
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 | | 0.987610 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.021966 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.021966 |
| 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | 0.044092 |
| 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | -0.037672 |
| 4 1 1 1 | 7 13 1 2 | 7 68 | (-) 34273 | 0.032328 |
| 4 1 1 1 | 9 13 1 2 | 9 68 | (-) 34275 | 0.029255 |
| 4 1 1 1 | 12 13 1 2 | 12 68 | (-) 34278 | 0.026867 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.198821
Printed all double excitations greater than 0.021684
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -123.6856254783
Total MP2 energy: -124.0215884091
Total CC2 energy: -124.0236123301
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2831474 | 7.70483 | 62143.670 | 97.31 |
| ^1A1 | 2 | 0.3413012 | 9.28728 | 74906.945 | 97.64 |
| ^1A1 | 3 | 0.4873440 | 13.26131 | 106959.651 | 97.28 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2580123 | 7.02087 | 56627.148 | 99.48 |
| ^3A1 | 2 | 0.3066977 | 8.34567 | 67312.354 | 99.58 |
| ^3A1 | 3 | 0.4504635 | 12.25774 | 98865.313 | 99.41 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2713310 | 7.38329 | 59550.266 | 96.70 |
| ^1B1 | 2 | 0.4052918 | 11.02855 | 88951.262 | 97.53 |
| ^1B1 | 3 | 0.5502875 | 14.97408 | 120774.138 | 96.33 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1981789 | 5.39272 | 43495.230 | 99.67 |
| ^3B1 | 2 | 0.3524737 | 9.59130 | 77359.028 | 99.43 |
| ^3B1 | 3 | 0.5467615 | 14.87814 | 120000.284 | 99.42 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2713310 | 7.38329 | 59550.266 | 96.70 |
| ^1B2 | 2 | 0.4052918 | 11.02855 | 88951.262 | 97.53 |
| ^1B2 | 3 | 0.5502875 | 14.97408 | 120774.138 | 96.33 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1981789 | 5.39272 | 43495.230 | 99.67 |
| ^3B2 | 2 | 0.3524737 | 9.59130 | 77359.028 | 99.43 |
| ^3B2 | 3 | 0.5467615 | 14.87814 | 120000.284 | 99.42 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4793554 | 13.04392 | 105206.354 | 96.07 |
| ^1A2 | 2 | 0.7389474 | 20.10778 | 162180.206 | 95.89 |
| ^1A2 | 3 | 0.7394492 | 20.12144 | 162290.348 | 95.16 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4664493 | 12.69273 | 102373.796 | 99.53 |
| ^3A2 | 2 | 0.7238188 | 19.69611 | 158859.854 | 98.69 |
| ^3A2 | 3 | 0.7377495 | 20.07518 | 161917.290 | 98.40 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -123.7404649337
2 ^1A1 -123.6823111732
3 ^1A1 -123.5362682994
1 ^3A1 -123.7656000555
2 ^3A1 -123.7169146738
3 ^3A1 -123.5731488142
1 ^1B1 -123.7522813525
2 ^1B1 -123.6183205562
3 ^1B1 -123.4733248607
1 ^3B1 -123.8254334792
2 ^3B1 -123.6711386592
3 ^3B1 -123.4768508008
1 ^1B2 -123.7522813525
2 ^1B2 -123.6183205562
3 ^1B2 -123.4733248607
1 ^3B2 -123.8254334792
2 ^3B2 -123.6711386592
3 ^3B2 -123.4768508008
1 ^1A2 -123.5442569040
2 ^1A2 -123.2846649318
3 ^1A2 -123.2841630898
1 ^3A2 -123.5571629894
2 ^3A2 -123.2997935699
3 ^3A2 -123.2858628683
Total SCF energy: -123.6856254783
Total RSTAR energy: -124.0236123301
Total CCSD energy: -124.0310620506
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2826131 | 7.69029 | 62026.396 | 95.71 |
| ^1A1 | 2 | 0.3387017 | 9.21654 | 74336.426 | 95.55 |
| ^1A1 | 3 | 0.4853093 | 13.20594 | 106513.068 | 94.96 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2594474 | 7.05992 | 56942.111 | 99.18 |
| ^3A1 | 2 | 0.3079728 | 8.38037 | 67592.215 | 99.25 |
| ^3A1 | 3 | 0.4507263 | 12.26489 | 98922.988 | 99.03 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2693099 | 7.32829 | 59106.684 | 94.56 |
| ^1B1 | 2 | 0.4048423 | 11.01632 | 88852.607 | 95.76 |
| ^1B1 | 3 | 0.5432366 | 14.78222 | 119226.656 | 90.30 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2000701 | 5.44418 | 43910.305 | 99.43 |
| ^3B1 | 2 | 0.3520906 | 9.58087 | 77274.955 | 98.99 |
| ^3B1 | 3 | 0.5445860 | 14.81894 | 119522.810 | 98.77 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2693099 | 7.32829 | 59106.684 | 94.56 |
| ^1B2 | 2 | 0.4048423 | 11.01632 | 88852.607 | 95.76 |
| ^1B2 | 3 | 0.5432366 | 14.78222 | 119226.656 | 90.30 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2000701 | 5.44418 | 43910.305 | 99.43 |
| ^3B2 | 2 | 0.3520906 | 9.58087 | 77274.955 | 98.99 |
| ^3B2 | 3 | 0.5445860 | 14.81894 | 119522.810 | 98.77 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4645576 | 12.64126 | 101958.612 | 84.03 |
| ^1A2 | 2 | 0.6100037 | 16.59905 | 133880.342 | 16.15 |
| ^1A2 | 3 | 0.6974376 | 18.97824 | 153069.865 | 9.55 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4646416 | 12.64354 | 101977.038 | 98.98 |
| ^3A2 | 2 | 0.5738848 | 15.61620 | 125953.143 | 11.21 |
| ^3A2 | 3 | 0.7000838 | 19.05025 | 153650.632 | 56.43 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -123.7484489953
2 ^1A1 -123.6923603713
3 ^1A1 -123.5457527996
1 ^3A1 -123.7716147003
2 ^3A1 -123.7230892580
3 ^3A1 -123.5803357505
1 ^1B1 -123.7617521814
2 ^1B1 -123.6262197823
3 ^1B1 -123.4878254320
1 ^3B1 -123.8309919799
2 ^3B1 -123.6789714461
3 ^3B1 -123.4864760545
1 ^1B2 -123.7617521814
2 ^1B2 -123.6262197823
3 ^1B2 -123.4878254320
1 ^3B2 -123.8309919799
2 ^3B2 -123.6789714461
3 ^3B2 -123.4864760545
1 ^1A2 -123.5665044299
2 ^1A2 -123.4210583246
3 ^1A2 -123.3336244226
1 ^3A2 -123.5664204722
2 ^3A2 -123.4571772984
3 ^3A2 -123.3309782520
Total SCF energy: -123.6856254783
Total RSTAR energy: -124.0310620506
Total CC3 energy: -124.0409157011
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2805585 | 7.63438 | 61575.469 | 95.04 |
| ^1A1 | 2 | 0.3374798 | 9.18329 | 74068.253 | 95.13 |
| ^1A1 | 3 | 0.4828514 | 13.13905 | 105973.626 | 93.61 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2579959 | 7.02043 | 56623.557 | 99.05 |
| ^3A1 | 2 | 0.3077952 | 8.37553 | 67553.244 | 99.16 |
| ^3A1 | 3 | 0.4493341 | 12.22700 | 98617.443 | 98.86 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2679270 | 7.29066 | 58803.181 | 93.92 |
| ^1B1 | 2 | 0.4035816 | 10.98201 | 88575.919 | 95.14 |
| ^1B1 | 3 | 0.5394143 | 14.67821 | 118387.749 | 86.58 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2002100 | 5.44799 | 43941.013 | 99.35 |
| ^3B1 | 2 | 0.3512965 | 9.55926 | 77100.666 | 98.84 |
| ^3B1 | 3 | 0.5431037 | 14.77860 | 119197.488 | 98.46 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2679270 | 7.29066 | 58803.181 | 93.92 |
| ^1B2 | 2 | 0.4035816 | 10.98201 | 88575.919 | 95.14 |
| ^1B2 | 3 | 0.5394143 | 14.67821 | 118387.749 | 86.58 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2002100 | 5.44799 | 43941.013 | 99.35 |
| ^3B2 | 2 | 0.3512965 | 9.55926 | 77100.666 | 98.84 |
| ^3B2 | 3 | 0.5431037 | 14.77860 | 119197.488 | 98.46 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4579095 | 12.46035 | 100499.508 | 76.50 |
| ^1A2 | 2 | 0.5771063 | 15.70386 | 126660.193 | 20.88 |
| ^1A2 | 3 | 0.6625577 | 18.02911 | 145414.616 | 3.46 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4638111 | 12.62094 | 101794.766 | 98.82 |
| ^3A2 | 2 | 0.5350868 | 14.56045 | 117437.980 | 7.36 |
| ^3A2 | 3 | 0.6680823 | 18.17944 | 146627.120 | 22.16 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -123.7603572177
2 ^1A1 -123.7034359065
3 ^1A1 -123.5580643303
1 ^3A1 -123.7829197916
2 ^3A1 -123.7331204723
3 ^3A1 -123.5915815644
1 ^1B1 -123.7729886924
2 ^1B1 -123.6373341169
3 ^1B1 -123.5015014215
1 ^3B1 -123.8407057105
2 ^3B1 -123.6896192132
3 ^3B1 -123.4978119789
1 ^1B2 -123.7729886924
2 ^1B2 -123.6373341169
3 ^1B2 -123.5015014215
1 ^3B2 -123.8407057105
2 ^3B2 -123.6896192132
3 ^3B2 -123.4978119789
1 ^1A2 -123.5830062471
2 ^1A2 -123.4638093948
3 ^1A2 -123.3783579531
1 ^3A2 -123.5771046159
2 ^3A2 -123.5058288870
3 ^3A2 -123.3728333791
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 31799.396 7991.975
Date and time (Linux) : Wed Jan 22 13:56:10 2020
Host name : nazare053.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 8 hours 50 minutes 7 seconds
Total wall time used in DALTON: 2 hours 13 minutes 14 seconds
Date and time (Linux) : Wed Jan 22 13:56:10 2020
Host name : nazare053.cluster
Reference in New Issue Copy Permalink