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BSE-PES/Data/diatomics/BF/QZ-FC/bf_bf-12.out
Pierre-Francois Loos 6ff9ad3d11 revision
2020-03-20 00:05:50 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Jan 22 11:23:51 2020
Host name : nazare089.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/BF/QZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
2 0
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVQZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=5.0 Atoms=1
B 0.0000000 0.0000000000 0.000
Charge=9.0 Atoms=1
F 0.00000000 0.0000000000 1.200
*******************************************************************
*********** 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 0.44025908 Isotope 1
5 : 0.00000000 0.00000000 -0.75974092 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 -0.7597409172
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.4402590828
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 : 0.635013 0.000000
Max interatomic separation is 0.6350 Angstrom ( 1.2000 Bohr)
between atoms 2 and 1, "F " and "B ".
Min YX interatomic separation is 0.6350 Angstrom ( 1.2000 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 0.635013
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 2.810664 0.000000 1.000000 0.000000
IC 2.810664 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 179807.69 MHz ( 5.997739 cm-1)
@ Nuclear repulsion energy : 37.500000000000 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 0.16362716 0.41589873 1.38728882
Time used in DERHAM is 0.43 seconds
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 11673137 ( 24.0% )
HERMIT - Megabytes written: 133.668
Time used in TWOINT is 3.82 seconds
Total CPU time used in HERMIT: 4.47 seconds
Total wall time used in HERMIT: 1.77 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
-26.396559 -7.903953 -1.761153 -0.722407 -0.299380
-0.101648
Huckel EWMO eigenvalues for symmetry : 2
-0.858140 -0.181760
Huckel EWMO eigenvalues for symmetry : 3
-0.858140 -0.181760
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Jan 22 11:23:53 2020
Host name : nazare089.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 14
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 140 | 60 32 32 16
@ Number of basis functions 140 | 60 32 32 16
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 7 | 5 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 14 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 1.01 seconds
WALL time used in FORMSUP is 0.62 seconds
@ 1 -120.799243669 6.79D+00 -1.21D+02 5 1 1 0
Virial theorem: -V/T = 1.943981
@ MULPOP B -0.98; F 0.98;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -121.813217620 2.00D+00 -1.01D+00 5 1 1 0
Virial theorem: -V/T = 1.903912
@ MULPOP B -0.63; F 0.63;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -121.907992988 4.09D-01 -9.48D-02 5 1 1 0
Virial theorem: -V/T = 1.929808
@ MULPOP B -0.63; F 0.63;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -121.915999171 9.12D-02 -8.01D-03 5 1 1 0
Virial theorem: -V/T = 1.926270
@ MULPOP B -0.53; F 0.53;
-----------------------------------------------------------------------------
@ 5 -121.916763691 2.02D-02 -7.65D-04 5 1 1 0
Virial theorem: -V/T = 1.926669
@ MULPOP B -0.50; F 0.50;
-----------------------------------------------------------------------------
@ 6 -121.916836253 5.27D-03 -7.26D-05 5 1 1 0
Virial theorem: -V/T = 1.926643
@ MULPOP B -0.49; F 0.49;
-----------------------------------------------------------------------------
@ 7 -121.916840889 9.62D-04 -4.64D-06 5 1 1 0
Virial theorem: -V/T = 1.926667
@ MULPOP B -0.49; F 0.49;
-----------------------------------------------------------------------------
@ 8 -121.916841086 1.28D-04 -1.96D-07 5 1 1 0
Virial theorem: -V/T = 1.926662
@ MULPOP B -0.49; F 0.49;
-----------------------------------------------------------------------------
@ 9 -121.916841088 1.48D-05 -2.38D-09 5 1 1 0
Virial theorem: -V/T = 1.926662
@ MULPOP B -0.49; F 0.49;
-----------------------------------------------------------------------------
@ 10 -121.916841088 1.54D-06 -2.24D-11 5 1 1 0
Virial theorem: -V/T = 1.926662
@ MULPOP B -0.49; F 0.49;
-----------------------------------------------------------------------------
@ 11 -121.916841088 3.14D-07 1.71D-13 5 1 1 0
@ *** DIIS converged in 11 iterations !
@ Converged SCF energy, gradient: -121.916841088031 3.14D-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 -26.51468922 -7.83186673 -1.88819193 -0.93982035 -0.34538494
0.09406418 0.17173675 0.35644522 0.37922883 0.44807221
0.57727300 0.66045189 0.95191060 1.03557130 1.18571163
1.19961426 1.34696519 1.39301061 1.73540045 2.05998330
2.15161427 2.39914805 2.40904520 2.88592864 2.98791477
2 B1 -1.15498849 0.11396454 0.34430394 0.42593756 0.66309174
0.90282498 1.23261530 1.23301289 1.43543046 1.77131125
2.19906469 2.68636595 3.33491795 3.54956849 3.83367876
3.93905080 4.17377971 4.71371706 5.28315034 5.54383227
6.40588316
3 B2 -1.15498849 0.11396454 0.34430394 0.42593756 0.66309174
0.90282498 1.23261530 1.23301289 1.43543046 1.77131125
2.19906469 2.68636595 3.33491795 3.54956849 3.83367876
3.93905080 4.17377971 4.71371706 5.28315034 5.54383227
6.40588316
4 A2 0.37922883 1.03557130 1.18571163 2.15161427 2.40904520
3.42551689 3.66153970 4.20863438 5.00467421 5.64314449
7.53079597 11.82293079 12.65698066 15.29195635 16.26632192
31.54383856
E(LUMO) : 0.09406418 au (symmetry 1)
- E(HOMO) : -0.34538494 au (symmetry 1)
------------------------------------------
gap : 0.43944912 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 2.104 0.987
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -121.916841088031
@ Nuclear repulsion: 37.500000000000
@ Electronic energy: -159.416841088031
@ Final gradient norm: 0.000000314067
Date and time (Linux) : Wed Jan 22 11:23:54 2020
Host name : nazare089.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 22Jan20 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :s -0.0017 -0.9810 0.0646 -0.0350 -0.0062 0.0919 -0.0847
2 B :s -0.0044 -0.0154 -0.8384 0.7792 -0.6768 0.5248 -0.6228
3 B :s 0.0134 -0.1897 0.1347 0.4139 0.2538 2.1753 -3.2282
4 B :s 0.0015 0.0410 0.5156 -0.5889 -0.0127 -4.3537 6.9053
5 B :s 0.0013 0.0039 0.2437 -0.2580 -0.3609 -6.0600 6.1452
6 B :pz -0.0043 -0.2868 -0.9464 1.3000 0.7352 -0.2029 0.2857
7 B :pz 0.0099 0.0796 0.2724 -0.0434 -0.0433 -1.4381 -0.4866
8 B :pz 0.0026 0.1404 0.4704 -0.6075 -0.2059 2.1524 2.9947
9 B :pz 0.0011 0.0736 0.2410 -0.3379 -0.1024 -0.9990 -1.5421
10 B :dxx -0.0002 0.0013 0.0041 -0.0073 -0.0071 -0.1307 0.1242
11 B :dyy -0.0002 0.0013 0.0041 -0.0073 -0.0071 -0.1307 0.1242
12 B :dzz 0.0001 -0.0182 -0.0276 0.0509 0.0080 -0.1687 0.0884
13 B :dxx -0.0004 0.0086 -0.0022 -0.0030 0.0360 1.1696 -1.3209
14 B :dyy -0.0004 0.0086 -0.0022 -0.0030 0.0360 1.1696 -1.3209
15 B :dzz -0.0001 0.0416 0.0056 -0.0086 0.0529 0.8460 -1.2725
16 B :dxx 0.0000 -0.0001 -0.0010 0.0064 0.0176 1.1959 -1.3503
17 B :dyy 0.0000 -0.0001 -0.0010 0.0064 0.0176 1.1959 -1.3503
18 B :dzz -0.0000 0.0013 -0.0021 0.0096 0.0483 1.1689 -1.3823
19 B :fxxz -0.0003 -0.0096 -0.0099 0.0080 0.0059 0.0107 -0.0192
20 B :fyyz -0.0003 -0.0096 -0.0099 0.0080 0.0059 0.0107 -0.0192
21 B :fzzz -0.0003 -0.0110 -0.0152 0.0158 0.0073 -0.0054 -0.0328
22 B :fxxz -0.0003 0.0032 -0.0036 0.0016 0.0100 -0.2456 -0.2275
23 B :fyyz -0.0003 0.0032 -0.0036 0.0016 0.0100 -0.2456 -0.2275
24 B :fzzz -0.0002 0.0049 -0.0044 0.0027 0.0126 -0.2831 -0.2653
25 B :g500 -0.0000 0.0007 0.0003 -0.0011 -0.0021 -0.0472 0.0509
26 B :g500 -0.0000 0.0014 0.0006 -0.0022 -0.0043 -0.0943 0.1017
27 B :g500 0.0001 -0.0032 -0.0015 0.0053 -0.0029 -0.0860 0.0913
28 B :g500 -0.0000 0.0007 0.0003 -0.0011 -0.0021 -0.0472 0.0509
29 B :g500 0.0001 -0.0032 -0.0015 0.0053 -0.0029 -0.0860 0.0913
30 B :g500 0.0001 -0.0036 -0.0024 0.0063 -0.0007 -0.0407 0.0376
31 F :s -1.0021 0.0087 0.0065 0.0063 0.0013 -0.0079 -0.0078
32 F :s -0.0152 -0.1000 -1.0188 -0.0105 0.1894 0.0490 0.0644
33 F :s -0.0014 -0.0081 0.0053 -0.0112 0.0215 0.1299 0.2196
34 F :s -0.0077 0.2541 0.1579 -0.6873 -0.1035 1.0381 0.2938
35 F :s 0.0083 -0.0974 0.0854 -0.0121 -0.2354 0.6175 -3.1150
36 F :pz 0.0152 0.1017 0.2028 -1.1295 -0.0082 0.1359 0.0250
37 F :pz -0.0069 0.0131 0.0016 -0.0637 -0.0120 0.0165 -0.0779
38 F :pz 0.0014 -0.2332 -0.0894 0.6298 0.1309 -0.5031 0.5214
39 F :pz -0.0041 -0.0134 -0.0378 0.0859 0.1089 -0.1005 0.7986
43 F :dxx 0.0008 0.0065 0.0027 -0.0104 -0.0037 0.0110 0.0111
44 F :dyy 0.0008 0.0065 0.0027 -0.0104 -0.0037 0.0110 0.0111
45 F :dzz 0.0018 -0.0233 -0.0248 0.0354 0.0192 0.0073 0.0362
46 F :dxx -0.0009 0.0113 -0.0020 -0.0506 0.0036 0.1472 0.1998
47 F :dyy -0.0009 0.0113 -0.0020 -0.0506 0.0036 0.1472 0.1998
48 F :dzz -0.0015 0.0310 -0.0046 -0.0924 0.0023 0.1647 0.0794
52 F :fxxz -0.0004 0.0105 0.0040 -0.0343 -0.0037 0.0170 -0.0378
53 F :fyyz -0.0004 0.0105 0.0040 -0.0343 -0.0037 0.0170 -0.0378
54 F :fzzz -0.0004 0.0110 0.0051 -0.0350 -0.0061 0.0212 -0.0190
Orbital 8 9 10 11 12 13 14
1 B :s -0.0155 0.0000 0.2051 -0.1549 -0.2913 -0.1188 0.0000
2 B :s -0.3350 0.0000 0.7198 -0.3324 -1.4068 -1.0821 0.0000
3 B :s -3.6045 -0.0000 6.5101 -7.5161 -11.5493 2.1380 0.0000
4 B :s -20.8718 0.0000 -4.5421 23.6333 -19.8515 42.5118 0.0000
5 B :s -3.0311 -0.0000 -7.8019 7.0119 -0.6586 4.8866 -0.0000
6 B :pz 0.0554 -0.0000 0.2806 -0.5661 -0.3160 -0.2445 -0.0000
7 B :pz -7.0398 -0.0000 -1.4442 -0.6122 -6.6571 13.2043 0.0000
8 B :pz 2.9873 -0.0000 7.3483 9.3042 11.0156 -9.0011 -0.0000
9 B :pz -0.3505 0.0000 -1.1229 -1.1701 0.4268 0.7401 0.0000
10 B :dxx -0.0023 -0.1388 -0.3131 0.2843 0.2807 0.2364 -0.2733
11 B :dyy -0.0023 0.1388 -0.3131 0.2843 0.2807 0.2364 0.2733
12 B :dzz -0.1703 -0.0000 -0.2909 0.2047 0.7834 0.3209 0.0000
13 B :dxx 0.8398 0.7582 2.5284 -3.0360 -1.6463 -2.7589 2.1340
14 B :dyy 0.8398 -0.7582 2.5284 -3.0360 -1.6463 -2.7589 -2.1340
15 B :dzz -0.8207 0.0000 2.2667 -2.7977 -3.7355 0.8347 0.0000
16 B :dxx 1.6955 -0.6629 1.8152 -2.5163 0.4192 -2.5178 -0.5199
17 B :dyy 1.6955 0.6629 1.8152 -2.5163 0.4192 -2.5178 0.5199
18 B :dzz 0.3182 -0.0000 2.8577 -2.0550 2.6138 -1.5768 -0.0000
19 B :fxxz 0.0643 -0.0055 -0.0076 -0.0687 -0.0847 -0.0711 0.0191
20 B :fyyz 0.0643 0.0055 -0.0076 -0.0687 -0.0847 -0.0711 -0.0191
21 B :fzzz -0.0111 0.0000 -0.0044 -0.0835 0.0290 0.0514 0.0000
22 B :fxxz -1.1288 -0.0313 -0.4254 -0.5362 -2.2412 2.5666 0.2792
23 B :fyyz -1.1288 0.0313 -0.4254 -0.5362 -2.2412 2.5666 -0.2792
24 B :fzzz -1.3407 0.0000 -0.3899 -0.5785 -1.8655 2.9163 0.0000
25 B :g500 -0.0243 -0.0639 -0.1054 0.1168 0.0641 0.1097 -0.1584
26 B :g500 -0.0486 -0.0000 -0.2109 0.2335 0.1282 0.2195 0.0000
27 B :g500 -0.0012 -0.0693 -0.1964 0.2024 0.3035 0.0759 -0.1250
28 B :g500 -0.0243 0.0639 -0.1054 0.1168 0.0641 0.1097 0.1584
29 B :g500 -0.0012 0.0693 -0.1964 0.2024 0.3035 0.0759 0.1250
30 B :g500 0.0109 -0.0000 -0.0846 0.0856 0.2876 -0.0157 -0.0000
31 F :s 0.0290 -0.0000 -0.0459 -0.0386 0.0128 -0.0295 -0.0000
32 F :s 0.0563 -0.0000 -0.3651 -0.3452 0.0956 -0.2534 0.0000
33 F :s -0.2873 -0.0000 0.5648 0.6291 -0.6245 0.1010 -0.0000
34 F :s 2.2044 0.0000 1.6463 1.1374 -2.6874 -3.4582 -0.0000
35 F :s 24.9045 -0.0000 -10.8180 -13.4731 35.1225 -40.6182 -0.0000
36 F :pz 0.1765 0.0000 -0.2321 0.0060 0.1290 0.1813 0.0000
37 F :pz -0.0001 0.0000 -0.0138 -0.1511 -0.0948 0.0847 -0.0000
38 F :pz -2.0558 -0.0000 -0.1583 1.1377 -0.9623 2.8871 0.0000
39 F :pz -4.1345 0.0000 0.4570 1.6517 -14.3838 6.3148 0.0000
40 F :dxx -0.0111 -0.0013 0.0148 0.0171 -0.0070 0.0092 0.0060
41 F :dyy -0.0111 0.0013 0.0148 0.0171 -0.0070 0.0092 -0.0060
42 F :dzz -0.0106 0.0000 0.0181 0.0040 -0.0026 0.0099 0.0000
43 F :dxx -0.0221 -0.0041 0.0398 0.0457 -0.0350 0.0166 0.0117
44 F :dyy -0.0221 0.0041 0.0398 0.0457 -0.0350 0.0166 -0.0117
45 F :dzz -0.0069 0.0000 0.0390 0.0500 -0.0994 -0.0442 -0.0000
46 F :dxx -0.4121 0.0125 0.6651 0.7047 -0.9195 0.4143 -0.1063
47 F :dyy -0.4121 -0.0125 0.6651 0.7047 -0.9195 0.4143 0.1063
48 F :dzz -0.2347 0.0000 0.6897 0.4624 -0.0749 0.1927 -0.0000
52 F :fxxz 0.0530 -0.0044 -0.0097 -0.0940 -0.0905 -0.0464 0.0172
53 F :fyyz 0.0530 0.0044 -0.0097 -0.0940 -0.0905 -0.0464 -0.0172
54 F :fzzz 0.0652 0.0000 -0.0068 -0.0503 -0.1116 -0.0863 -0.0000
56 F :g500 -0.0091 -0.0000 0.0105 0.0145 -0.0080 0.0072 -0.0000
57 F :g500 -0.0049 -0.0001 0.0134 0.0084 -0.0058 0.0021 0.0015
59 F :g500 -0.0049 0.0001 0.0134 0.0084 -0.0058 0.0021 -0.0015
Orbital 15
10 B :dxx -0.2584
11 B :dyy 0.2584
13 B :dxx 1.0726
14 B :dyy -1.0726
16 B :dxx -0.2495
17 B :dyy 0.2495
19 B :fxxz -0.0605
20 B :fyyz 0.0605
22 B :fxxz -0.6212
23 B :fyyz 0.6212
25 B :g500 -0.0955
27 B :g500 -0.1834
28 B :g500 0.0955
29 B :g500 0.1834
46 F :dxx 0.4274
47 F :dyy -0.4274
52 F :fxxz -0.0662
53 F :fyyz 0.0662
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :px 0.9118 -0.0418 0.3173 -0.2468 -0.9128 -0.9176 -0.0000
2 B :px -0.2022 -0.5999 -1.5066 -0.2629 -3.6055 -0.1189 -0.0000
3 B :px -0.4907 2.5190 2.0031 8.9554 0.2961 11.3295 0.0000
4 B :px -0.2268 -1.5472 -0.7827 -1.3751 -0.4321 -0.5722 -0.0000
5 B :dxz 0.0498 0.0109 -0.3629 0.3416 -0.1963 -0.2528 -0.0000
6 B :dxz 0.0404 0.0004 0.7430 -0.4421 -2.0414 3.8967 -0.0000
7 B :dxz 0.0002 -0.0877 -1.3583 1.4969 -2.3771 1.1250 -0.0000
8 B :fxxx 0.0085 -0.0165 0.0116 -0.0796 0.0331 -0.0911 0.0266
9 B :fxyy 0.0085 -0.0165 0.0116 -0.0796 0.0331 -0.0911 -0.0798
10 B :fxzz 0.0283 -0.0134 -0.0688 0.0057 -0.1090 -0.0133 0.0000
11 B :fxxx 0.0136 -0.2685 -0.2328 -0.7641 -0.5262 -0.8333 -0.2179
12 B :fxyy 0.0136 -0.2685 -0.2328 -0.7641 -0.5262 -0.8333 0.6537
13 B :fxzz 0.0218 -0.2864 -0.4566 -0.5401 -1.0788 -0.4950 -0.0000
14 B :g500 -0.0003 -0.0016 -0.1076 0.0872 0.0483 -0.2343 -0.0054
15 B :g500 -0.0003 -0.0016 -0.1076 0.0872 0.0483 -0.2343 0.0161
16 B :g500 0.0045 -0.0028 -0.1343 0.1111 0.0054 -0.2238 -0.0000
17 F :px 0.9440 0.1684 -0.1569 -0.3436 0.0772 0.4149 -0.0000
18 F :px -0.0000 -0.0316 -0.1246 0.0328 -0.2082 -0.0566 0.0000
19 F :px -0.1514 0.1480 1.2565 -1.0340 2.4361 -0.4678 0.0000
20 F :px -0.1347 0.1386 1.0988 -2.1551 7.0309 -5.9265 0.0000
21 F :dxz -0.0070 -0.0005 -0.0080 0.0082 -0.0068 0.0179 0.0000
22 F :dxz -0.0450 -0.0058 -0.0079 0.0119 0.0528 -0.0365 -0.0000
23 F :dxz -0.0110 -0.0040 -0.3347 0.4187 -0.7467 0.6056 -0.0000
27 F :fxxx 0.0028 -0.0141 -0.0541 0.0169 -0.0923 -0.0230 0.0012
28 F :fxyy 0.0028 -0.0141 -0.0541 0.0169 -0.0923 -0.0230 -0.0035
29 F :fxzz 0.0131 -0.0153 -0.0348 -0.0264 -0.0213 -0.1011 -0.0000
32 F :g500 -0.0013 0.0004 -0.0052 0.0094 -0.0132 0.0125 0.0000
Orbital 8 9 10 11
1 B :px -0.0914 0.9600 0.6298 0.0130
2 B :px -3.1686 -5.4036 4.1849 -4.1124
3 B :px -7.9016 4.4222 5.3053 -8.5048
4 B :px 0.5687 -1.0551 -0.3894 0.3856
5 B :dxz -1.5601 -0.0571 -0.3468 -0.3904
6 B :dxz 3.0085 -4.0326 8.3438 -2.3706
7 B :dxz -1.7804 -1.5733 0.9395 -0.8264
8 B :fxxx 0.1791 -0.0196 -0.1032 0.2516
9 B :fxyy 0.1791 -0.0196 -0.1032 0.2516
10 B :fxzz -0.1848 -0.2431 0.2248 0.1107
11 B :fxxx 0.9166 -1.1146 -0.4562 0.8737
12 B :fxyy 0.9166 -1.1146 -0.4562 0.8737
13 B :fxzz -0.1077 -2.5838 1.4990 0.8742
14 B :g500 -0.4302 0.1280 -0.4344 0.1074
15 B :g500 -0.4302 0.1280 -0.4344 0.1074
16 B :g500 -0.5422 0.0105 -0.2768 0.1659
17 F :px -0.3086 0.0957 -0.5317 0.4502
18 F :px -0.4669 -1.1272 1.5869 0.9114
19 F :px 5.3869 7.1033 -10.4548 -1.6630
20 F :px 3.6825 6.1120 -5.5273 4.4978
21 F :dxz -0.0236 -0.0311 0.0271 -0.0501
22 F :dxz 0.0174 -0.0216 -0.0992 -0.0070
23 F :dxz -1.4836 -0.9680 0.4712 -2.7604
24 F :fxxx -0.0041 -0.0112 0.0167 0.0152
25 F :fxyy -0.0041 -0.0112 0.0167 0.0152
26 F :fxzz 0.0029 -0.0038 0.0166 0.0084
27 F :fxxx -0.2029 -0.4590 0.6805 0.3435
28 F :fxyy -0.2029 -0.4590 0.6805 0.3435
29 F :fxzz -0.0789 -0.4254 0.6168 0.6584
30 F :g500 -0.0167 -0.0120 0.0376 -0.0101
31 F :g500 -0.0167 -0.0120 0.0376 -0.0101
32 F :g500 -0.0313 -0.0139 0.0345 -0.0379
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :py 0.9118 -0.0418 0.3173 -0.2468 -0.9128 -0.9176 -0.0000
2 B :py -0.2022 -0.5999 -1.5066 -0.2629 -3.6055 -0.1189 -0.0000
3 B :py -0.4907 2.5190 2.0031 8.9554 0.2961 11.3295 0.0000
4 B :py -0.2268 -1.5472 -0.7827 -1.3751 -0.4321 -0.5722 0.0000
5 B :dyz 0.0498 0.0109 -0.3629 0.3416 -0.1963 -0.2528 -0.0000
6 B :dyz 0.0404 0.0004 0.7430 -0.4421 -2.0414 3.8967 -0.0000
7 B :dyz 0.0002 -0.0877 -1.3583 1.4969 -2.3771 1.1250 -0.0000
8 B :fxxy 0.0085 -0.0165 0.0116 -0.0796 0.0331 -0.0911 -0.0798
9 B :fyyy 0.0085 -0.0165 0.0116 -0.0796 0.0331 -0.0911 0.0266
10 B :fyzz 0.0283 -0.0134 -0.0688 0.0057 -0.1090 -0.0133 -0.0000
11 B :fxxy 0.0136 -0.2685 -0.2328 -0.7641 -0.5262 -0.8333 0.6537
12 B :fyyy 0.0136 -0.2685 -0.2328 -0.7641 -0.5262 -0.8333 -0.2179
13 B :fyzz 0.0218 -0.2864 -0.4566 -0.5401 -1.0788 -0.4950 -0.0000
14 B :g500 -0.0003 -0.0016 -0.1076 0.0872 0.0483 -0.2343 0.0161
15 B :g500 -0.0003 -0.0016 -0.1076 0.0872 0.0483 -0.2343 -0.0054
16 B :g500 0.0045 -0.0028 -0.1343 0.1111 0.0054 -0.2238 0.0000
17 F :py 0.9440 0.1684 -0.1569 -0.3436 0.0772 0.4149 -0.0000
18 F :py -0.0000 -0.0316 -0.1246 0.0328 -0.2082 -0.0566 0.0000
19 F :py -0.1514 0.1480 1.2565 -1.0340 2.4361 -0.4678 0.0000
20 F :py -0.1347 0.1386 1.0988 -2.1551 7.0309 -5.9265 0.0000
21 F :dyz -0.0070 -0.0005 -0.0080 0.0082 -0.0068 0.0179 0.0000
22 F :dyz -0.0450 -0.0058 -0.0079 0.0119 0.0528 -0.0365 0.0000
23 F :dyz -0.0110 -0.0040 -0.3347 0.4187 -0.7467 0.6056 -0.0000
27 F :fxxy 0.0028 -0.0141 -0.0541 0.0169 -0.0923 -0.0230 -0.0035
28 F :fyyy 0.0028 -0.0141 -0.0541 0.0169 -0.0923 -0.0230 0.0012
29 F :fyzz 0.0131 -0.0153 -0.0348 -0.0264 -0.0213 -0.1011 0.0000
32 F :g500 -0.0013 0.0004 -0.0052 0.0094 -0.0132 0.0125 0.0000
Orbital 8 9 10 11
1 B :py -0.0914 0.9600 0.6298 0.0130
2 B :py -3.1686 -5.4036 4.1849 -4.1124
3 B :py -7.9016 4.4222 5.3053 -8.5048
4 B :py 0.5687 -1.0551 -0.3894 0.3856
5 B :dyz -1.5601 -0.0571 -0.3468 -0.3904
6 B :dyz 3.0085 -4.0326 8.3438 -2.3706
7 B :dyz -1.7804 -1.5733 0.9395 -0.8264
8 B :fxxy 0.1791 -0.0196 -0.1032 0.2516
9 B :fyyy 0.1791 -0.0196 -0.1032 0.2516
10 B :fyzz -0.1848 -0.2431 0.2248 0.1107
11 B :fxxy 0.9166 -1.1146 -0.4562 0.8737
12 B :fyyy 0.9166 -1.1146 -0.4562 0.8737
13 B :fyzz -0.1077 -2.5838 1.4990 0.8742
14 B :g500 -0.4302 0.1280 -0.4344 0.1074
15 B :g500 -0.4302 0.1280 -0.4344 0.1074
16 B :g500 -0.5422 0.0105 -0.2768 0.1659
17 F :py -0.3086 0.0957 -0.5317 0.4502
18 F :py -0.4669 -1.1272 1.5869 0.9114
19 F :py 5.3869 7.1033 -10.4548 -1.6630
20 F :py 3.6825 6.1120 -5.5273 4.4978
21 F :dyz -0.0236 -0.0311 0.0271 -0.0501
22 F :dyz 0.0174 -0.0216 -0.0992 -0.0070
23 F :dyz -1.4836 -0.9680 0.4712 -2.7604
24 F :fxxy -0.0041 -0.0112 0.0167 0.0152
25 F :fyyy -0.0041 -0.0112 0.0167 0.0152
26 F :fyzz 0.0029 -0.0038 0.0166 0.0084
27 F :fxxy -0.2029 -0.4590 0.6805 0.3435
28 F :fyyy -0.2029 -0.4590 0.6805 0.3435
29 F :fyzz -0.0789 -0.4254 0.6168 0.6584
30 F :g500 -0.0167 -0.0120 0.0376 -0.0101
31 F :g500 -0.0167 -0.0120 0.0376 -0.0101
32 F :g500 -0.0313 -0.0139 0.0345 -0.0379
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :dxy 0.2776 -0.5466 -0.5169 -0.0902 -1.7874 -0.0000 0.4976
2 B :dxy -1.5165 4.2680 2.1452 3.9296 5.8432 0.0000 -0.1659
3 B :dxy 1.3258 -1.0399 -0.4990 -0.4209 -0.7618 -0.0000 0.0526
4 B :fxyz 0.0109 0.0381 -0.1210 0.5911 -0.4569 -0.0000 0.0237
5 B :fxyz 0.0626 0.5584 -1.2424 1.1656 -0.5373 -0.0000 0.7902
6 B :g500 0.1278 -0.3168 -0.1910 -0.2381 -0.6901 -0.2893 -0.0100
7 B :g500 0.1278 -0.3168 -0.1910 -0.2381 -0.6901 0.2893 -0.0100
8 B :g500 0.1386 -0.2500 -0.3669 0.0894 -0.8869 -0.0000 1.0077
9 F :dxy 0.0027 0.0120 -0.0003 -0.0333 0.0010 -0.0000 -0.0436
10 F :dxy 0.0082 0.0234 -0.0027 -0.0634 -0.0341 0.0000 0.0981
11 F :dxy -0.0249 -0.2126 0.8548 -3.0087 1.6427 0.0000 -1.6174
12 F :fxyz -0.0019 -0.0051 0.0114 -0.0219 0.0240 -0.0000 -0.0135
13 F :fxyz 0.0089 0.0344 -0.1324 0.3903 -0.2311 -0.0000 0.3020
14 F :g500 -0.0002 0.0020 -0.0002 0.0032 0.0001 0.0038 -0.0407
15 F :g500 -0.0002 0.0020 -0.0002 0.0032 0.0001 -0.0038 -0.0407
16 F :g500 0.0001 0.0030 0.0042 -0.0299 0.0170 0.0000 -0.0382
Orbital 8 9 10
1 B :dxy 0.7833 0.0980 -0.8599
2 B :dxy 2.1925 -5.2890 -0.8487
3 B :dxy -0.1265 0.5083 0.0287
4 B :fxyz 2.1173 0.6395 -0.4254
5 B :fxyz 0.7248 0.1295 -0.4894
6 B :g500 -0.1580 0.6989 -0.0195
7 B :g500 -0.1580 0.6989 -0.0195
8 B :g500 0.8742 0.8956 0.0528
9 F :dxy -0.0128 -0.0394 -0.1474
10 F :dxy 0.2953 0.0472 -0.0260
11 F :dxy -3.5984 -0.8605 1.9565
12 F :fxyz -0.0315 -0.0123 0.0900
13 F :fxyz 0.6971 0.4154 -1.4035
14 F :g500 -0.0299 -0.0238 -0.0912
15 F :g500 -0.0299 -0.0238 -0.0912
16 F :g500 -0.0975 -0.0359 -0.0660
Total CPU time used in SIRIUS : 2.18 seconds
Total wall time used in SIRIUS : 1.01 seconds
Date and time (Linux) : Wed Jan 22 11:23:54 2020
Host name : nazare089.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 -26.5147
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -7.8319
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 : -122.2467048315045730
Iter. 1: Coupled cluster CC2 energy : -122.2466870896964082
Iter. 2: Coupled cluster CC2 energy : -122.2480737755773532
Iter. 3: Coupled cluster CC2 energy : -122.2481915342881962
Iter. 4: Coupled cluster CC2 energy : -122.2481459469004932
Iter. 5: Coupled cluster CC2 energy : -122.2481425789605680
Iter. 6: Coupled cluster CC2 energy : -122.2481445465850243
Iter. 7: Coupled cluster CC2 energy : -122.2481445234673600
Iter. 8: Coupled cluster CC2 energy : -122.2481444710264071
Iter. 9: Coupled cluster CC2 energy : -122.2481444855896768
Iter. 10: Coupled cluster CC2 energy : -122.2481444870943648
CC2 energy converged to within 0.10D-07 is -122.248144487094
Final 2-norm of the CC vector function: 1.74738717D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -121.9168410880
Total MP2 energy: -122.2467048315
Total CC2 energy: -122.2481444871
+--------------------------------------------+
! 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 0.2594052837 7.0587768410
2 0.3333033230 9.0696447802
3 0.4796895168 13.0530157421
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -121.988739203388477
@@ 1 2 -121.914841164109234
@@ 1 3 -121.768454970333750
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0588 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5176 %
Double Excitation Contribution : 2.4824 %
||T1||/||T2|| : 6.2676
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 | | 0.973784 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.073644 |
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | 0.055178 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | 0.052660 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | 0.043930 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.197502
Printed all double excitations greater than 0.031511
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0696 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7158 %
Double Excitation Contribution : 2.2842 %
||T1||/||T2|| : 6.5406
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 | | 0.976206 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.057370 |
| 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | 0.085440 |
| 1 1 1 1 | 5 2 3 3 | 115 112 | 6667 | 0.036660 |
| 1 1 1 1 | 6 2 3 3 | 116 112 | 6782 | -0.039131 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.197703
Printed all double excitations greater than 0.030227
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.0530 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4603 %
Double Excitation Contribution : 2.5397 %
||T1||/||T2|| : 6.1947
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 | | 0.976386 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | -0.038076 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | 6440 | 0.074201 |
| 1 1 1 1 | 3 3 3 3 | 113 113 | 6441 | 0.034277 |
| 1 1 1 1 | 5 3 3 3 | 115 113 | 6668 | 0.034838 |
| 1 1 1 1 | 6 3 3 3 | 116 113 | 6783 | -0.046697 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.197444
Printed all double excitations greater than 0.031873
--------------------------
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 0.2399657240 6.5297995123
2 0.2981748840 8.1137513314
3 0.4434048560 12.0656598964
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -122.008178763118721
@@ 1 2 -121.949969603054626
@@ 1 3 -121.804739631122175
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5298 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4959 %
Double Excitation Contribution (+/-): 0.0825 % / 0.4216 %
||T1||/||T2|| : 14.0485
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 | | 0.958828 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.028392 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.025253 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | (-) 6666 | 0.016825 |
| 1 1 1 1 | 6 1 3 3 | 116 111 | (-) 6781 | -0.014814 |
| 1 1 1 1 | 8 1 3 3 | 118 111 | (-) 7014 | 0.019031 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9600
Printed all single excitations greater than 0.199495
Printed all double excitations greater than 0.014200
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1138 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5905 %
Double Excitation Contribution (+/-): 0.0516 % / 0.3579 %
||T1||/||T2|| : 15.5944
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 | | 0.964687 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.030104 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | 0.017355 |
| 1 1 1 1 | 5 2 3 3 | 115 112 | (-) 6667 | 0.014648 |
| 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | -0.022862 |
| 1 1 1 1 | 8 2 3 3 | 118 112 | (-) 7015 | 0.013109 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.199590
Printed all double excitations greater than 0.012799
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.0657 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5031 %
Double Excitation Contribution (+/-): 0.0704 % / 0.4265 %
||T1||/||T2|| : 14.1503
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 | | 0.965541 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.034492 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | -0.022613 |
| 1 1 1 1 | 8 3 3 3 | 118 113 | (-) 7016 | 0.014232 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.199502
Printed all double excitations greater than 0.014099
*******************************************************************************
--------------------------
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 0.2663099056 7.2466611605
2 0.4486179714 12.2075159837
3 0.5346717926 14.5491595738
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -121.981834581482417
@@ 2 2 -121.799526515677996
@@ 2 3 -121.713472694526629
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2467 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7116 %
Double Excitation Contribution : 3.2884 %
||T1||/||T2|| : 5.4231
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 | | 0.974948 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.085142 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.081074 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.063621 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | 0.040862 |
| 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.043416 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.196684
Printed all double excitations greater than 0.036268
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.2075 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6984 %
Double Excitation Contribution : 2.3016 %
||T1||/||T2|| : 6.5152
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 | | 0.977233 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.046220 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | 14413 | 0.041564 |
| 4 1 3 1 | 1 33 1 2 | 149 88 | 14417 | -0.035386 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.197685
Printed all double excitations greater than 0.030342
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.5492 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6491 %
Double Excitation Contribution : 3.3509 %
||T1||/||T2|| : 5.3705
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 | | 0.969450 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.073453 |
| 2 1 1 1 | 12 35 2 2 | 43 90 | 14639 | -0.063088 |
| 2 1 1 1 | 13 35 2 2 | 44 90 | 14640 | 0.045727 |
| 2 1 1 1 | 14 35 2 2 | 45 90 | 14641 | 0.057900 |
| 2 1 1 1 | 16 35 2 2 | 47 90 | 14643 | 0.046703 |
| 2 1 1 1 | 19 35 2 2 | 50 90 | 14646 | 0.041540 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | 14413 | -0.038781 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.196621
Printed all double excitations greater than 0.036611
*******************************************************************************
--------------------------
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 0.2266792433 6.1682559828
2 0.3772203644 10.2646882662
3 0.5245622030 14.2740636474
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -122.021465243758186
@@ 2 2 -121.870924122743148
@@ 2 3 -121.723582284110321
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1683 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6187 %
Double Excitation Contribution (+/-): 0.0534 % / 0.3279 %
||T1||/||T2|| : 16.1629
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 | | 0.909238 |
| 2 1 | 2 3 | 64 | | -0.360360 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.020179 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.024361 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.015327 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | -0.015063 |
| 2 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | 0.013232 |
| 2 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | -0.013842 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.199618
Printed all double excitations greater than 0.012350
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2647 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5206 %
Double Excitation Contribution (+/-): 0.0678 % / 0.4116 %
||T1||/||T2|| : 14.4076
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 | | 0.379972 |
| 2 1 | 2 3 | 64 | | 0.886426 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.017025 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.024159 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | -0.020391 |
| 1 1 2 1 | 53 33 1 2 | 146 88 | (-) 14414 | -0.017189 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.199520
Printed all double excitations greater than 0.013848
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.2741 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4289 %
Double Excitation Contribution (+/-): 0.0727 % / 0.4984 %
||T1||/||T2|| : 13.1951
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 | | 0.961017 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 12 35 2 2 | 43 90 | (-) 14639 | 0.024784 |
| 2 1 1 1 | 13 35 2 2 | 44 90 | (-) 14640 | -0.031492 |
| 2 1 1 1 | 14 35 2 2 | 45 90 | (-) 14641 | -0.018568 |
| 2 1 1 1 | 17 35 2 2 | 48 90 | (-) 14644 | 0.016524 |
| 2 1 1 1 | 19 35 2 2 | 50 90 | (-) 14646 | -0.015255 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9623
Printed all single excitations greater than 0.199428
Printed all double excitations greater than 0.015114
*******************************************************************************
--------------------------
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 0.2663099056 7.2466611605
2 0.4486179714 12.2075159837
3 0.5346717926 14.5491595738
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -121.981834581482374
@@ 3 2 -121.799526515677968
@@ 3 3 -121.713472694525848
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2467 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7116 %
Double Excitation Contribution : 3.2884 %
||T1||/||T2|| : 5.4231
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 | | 0.974948 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.085142 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.081074 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.063621 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | 0.040862 |
| 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.043416 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.196684
Printed all double excitations greater than 0.036268
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.2075 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6984 %
Double Excitation Contribution : 2.3016 %
||T1||/||T2|| : 6.5152
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 | | 0.977233 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.046220 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | 14413 | 0.041564 |
| 1 1 3 1 | 40 33 1 2 | 149 88 | 14417 | -0.035386 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.197685
Printed all double excitations greater than 0.030342
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.5492 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6491 %
Double Excitation Contribution : 3.3509 %
||T1||/||T2|| : 5.3705
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 | | 0.969450 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.073453 |
| 3 1 1 1 | 12 35 2 2 | 43 90 | 14639 | -0.063088 |
| 3 1 1 1 | 13 35 2 2 | 44 90 | 14640 | 0.045727 |
| 3 1 1 1 | 14 35 2 2 | 45 90 | 14641 | 0.057900 |
| 3 1 1 1 | 16 35 2 2 | 47 90 | 14643 | 0.046703 |
| 3 1 1 1 | 19 35 2 2 | 50 90 | 14646 | 0.041540 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | 14413 | -0.038781 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.196621
Printed all double excitations greater than 0.036611
*******************************************************************************
--------------------------
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 0.2266792433 6.1682559828
2 0.3772203644 10.2646882662
3 0.5245622030 14.2740636474
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -122.021465243758172
@@ 3 2 -121.870924122743048
@@ 3 3 -121.723582284109710
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1683 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6187 %
Double Excitation Contribution (+/-): 0.0534 % / 0.3279 %
||T1||/||T2|| : 16.1629
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 | | 0.909238 |
| 3 1 | 2 3 | 64 | | -0.360360 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.020179 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.024361 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.015327 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | -0.015063 |
| 3 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | 0.013232 |
| 3 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | -0.013842 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.199618
Printed all double excitations greater than 0.012350
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2647 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5206 %
Double Excitation Contribution (+/-): 0.0678 % / 0.4116 %
||T1||/||T2|| : 14.4076
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 | | 0.379972 |
| 3 1 | 2 3 | 64 | | 0.886426 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.017025 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.024159 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | -0.020391 |
| 1 1 3 1 | 37 33 1 2 | 146 88 | (-) 14414 | -0.017189 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.199520
Printed all double excitations greater than 0.013848
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.2741 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4289 %
Double Excitation Contribution (+/-): 0.0727 % / 0.4984 %
||T1||/||T2|| : 13.1951
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 | | 0.961017 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 12 35 2 2 | 43 90 | (-) 14639 | 0.024784 |
| 3 1 1 1 | 13 35 2 2 | 44 90 | (-) 14640 | -0.031492 |
| 3 1 1 1 | 14 35 2 2 | 45 90 | (-) 14641 | -0.018568 |
| 3 1 1 1 | 17 35 2 2 | 48 90 | (-) 14644 | 0.016524 |
| 3 1 1 1 | 19 35 2 2 | 50 90 | (-) 14646 | -0.015255 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9623
Printed all single excitations greater than 0.199428
Printed all double excitations greater than 0.015114
*******************************************************************************
--------------------------
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.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4688583675 12.7582851781
2 0.9165941404 24.9417953197
3 0.9259620190 25.1967082634
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -121.779286119594218
@@ 4 2 -121.331550346670980
@@ 4 3 -121.322182468074473
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.7583 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3911 %
Double Excitation Contribution : 3.6089 %
||T1||/||T2|| : 5.1681
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 | | 0.978819 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.071742 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.038712 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.038713 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | 0.038579 |
| 4 1 1 1 | 5 13 1 2 | 5 68 | 34271 | -0.066104 |
| 4 1 1 1 | 6 13 1 2 | 6 68 | 34272 | 0.054425 |
| 4 1 1 1 | 7 13 1 2 | 7 68 | 34273 | 0.064067 |
| 4 1 1 1 | 9 13 1 2 | 9 68 | 34275 | 0.040482 |
| 4 1 1 1 | 12 13 1 2 | 12 68 | 34278 | 0.040249 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.196358
Printed all double excitations greater than 0.037994
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.9418 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.8553 %
Double Excitation Contribution : 89.1447 %
||T1||/||T2|| : 0.3490
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 | | -0.215363 |
| 3 2 | 1 1 | 49 | | -0.215363 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.941429 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.065895
Printed all double excitations greater than 0.188833
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.1967 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7739 %
Double Excitation Contribution : 5.2261 %
||T1||/||T2|| : 4.2585
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 17 | | 0.963622 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 35 1 1 | 4 35 | 30640 | 0.047464 |
| 4 1 1 1 | 8 35 1 1 | 8 35 | 30644 | -0.050814 |
| 3 1 2 1 | 14 34 1 1 | 62 34 | 30588 | 0.049526 |
| 3 1 2 1 | 12 35 1 1 | 60 35 | 30696 | -0.054005 |
| 2 1 3 1 | 12 35 1 1 | 91 35 | 30727 | -0.054005 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.194704
Printed all double excitations greater than 0.045721
*******************************************************************************
--------------------------
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.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4555018900 12.3948369375
2 0.9152078145 24.9040714720
3 0.9260618842 25.1994257328
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -121.792642597083329
@@ 4 2 -121.332936672605186
@@ 4 3 -121.322082602906804
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3948 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5553 %
Double Excitation Contribution (+/-): 0.0601 % / 0.3846 %
||T1||/||T2|| : 14.9617
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 | | 0.991594 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | 0.023581 |
| 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | -0.024511 |
| 4 1 1 1 | 7 13 1 2 | 7 68 | (-) 34273 | -0.019090 |
| 4 1 1 1 | 9 13 1 2 | 9 68 | (-) 34275 | -0.015209 |
| 4 1 1 1 | 12 13 1 2 | 12 68 | (-) 34278 | -0.016159 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.199555
Printed all double excitations greater than 0.013338
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.9041 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 27.1434 %
Double Excitation Contribution (+/-): 0.1421 % / 72.7144 %
||T1||/||T2|| : 0.6104
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 | | -0.352985 |
| 3 2 | 1 1 | 49 | | 0.352987 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.850728 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.104199
Printed all double excitations greater than 0.170712
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.1994 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0904 %
Double Excitation Contribution (+/-): 0.6036 % / 1.3060 %
||T1||/||T2|| : 7.1671
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 17 | | -0.978973 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 2 | 63 32 | (-) 5147 | 0.013553 |
| 3 2 1 1 | 2 1 3 2 | 64 32 | (-) 5148 | -0.010665 |
| 3 2 1 1 | 3 1 3 2 | 65 32 | (-) 5149 | -0.006836 |
| 3 2 1 1 | 2 2 3 2 | 64 33 | (-) 5312 | 0.008063 |
| 3 2 1 1 | 1 3 3 2 | 63 34 | (-) 5475 | -0.006568 |
| 3 2 1 1 | 2 3 3 2 | 64 34 | (-) 5476 | 0.005658 |
| 3 2 1 1 | 3 3 3 2 | 65 34 | (-) 5477 | 0.005813 |
| 3 2 1 1 | 1 6 3 2 | 63 37 | (-) 5967 | -0.006128 |
| 3 2 1 1 | 2 6 3 2 | 64 37 | (-) 5968 | 0.007101 |
| 3 2 1 1 | 1 1 2 3 | 32 63 | (-) 10200 | -0.013555 |
| 3 2 1 1 | 2 1 2 3 | 33 63 | (+) 10201 | -0.005687 |
| 3 2 1 1 | 3 1 2 3 | 34 63 | (-) 10202 | 0.006568 |
| 3 2 1 1 | 6 1 2 3 | 37 63 | (-) 10205 | 0.006128 |
| 3 2 1 1 | 1 2 2 3 | 32 64 | (+) 10364 | 0.005687 |
| 3 2 1 1 | 1 2 2 3 | 32 64 | (-) 10364 | 0.010665 |
| 3 2 1 1 | 2 2 2 3 | 33 64 | (-) 10365 | -0.008063 |
| 3 2 1 1 | 3 2 2 3 | 34 64 | (-) 10366 | -0.005658 |
| 3 2 1 1 | 6 2 2 3 | 37 64 | (+) 10369 | -0.005785 |
| 3 2 1 1 | 6 2 2 3 | 37 64 | (-) 10369 | -0.007101 |
| 3 2 1 1 | 1 3 2 3 | 32 65 | (-) 10528 | 0.006836 |
| 3 2 1 1 | 3 3 2 3 | 34 65 | (-) 10530 | -0.005813 |
| 3 2 1 1 | 2 6 2 3 | 33 68 | (+) 11021 | 0.005785 |
| 1 2 3 1 | 40 1 1 2 | 149 32 | (+) 5233 | 0.015448 |
| 1 2 3 1 | 40 2 1 2 | 149 33 | (+) 5397 | -0.012228 |
| 1 2 3 1 | 40 3 1 2 | 149 34 | (+) 5561 | -0.023056 |
| 1 2 3 1 | 40 5 1 2 | 149 36 | (+) 5889 | 0.019236 |
| 1 2 3 1 | 40 7 1 2 | 149 38 | (+) 6217 | -0.012914 |
| 1 2 3 1 | 40 9 1 2 | 149 40 | (+) 6545 | -0.009531 |
| 1 2 3 1 | 40 10 1 2 | 149 41 | (+) 6709 | 0.008172 |
| 1 2 3 1 | 40 11 1 2 | 149 42 | (+) 6873 | -0.007620 |
| 3 1 1 2 | 1 1 2 1 | 32 94 | (+) 15284 | 0.015448 |
| 3 1 1 2 | 2 1 2 1 | 33 94 | (+) 15285 | -0.012228 |
| 3 1 1 2 | 3 1 2 1 | 34 94 | (+) 15286 | -0.023056 |
| 3 1 1 2 | 5 1 2 1 | 36 94 | (+) 15288 | 0.019236 |
| 3 1 1 2 | 7 1 2 1 | 38 94 | (+) 15290 | -0.012914 |
| 3 1 1 2 | 9 1 2 1 | 40 94 | (+) 15292 | -0.009531 |
| 3 1 1 2 | 10 1 2 1 | 41 94 | (+) 15293 | 0.008173 |
| 3 1 1 2 | 11 1 2 1 | 42 94 | (+) 15294 | 0.007620 |
| 4 1 1 1 | 4 34 1 1 | 4 34 | (-) 30530 | -0.005619 |
| 4 1 1 1 | 7 34 1 1 | 7 34 | (+) 30533 | -0.009159 |
| 4 1 1 1 | 7 34 1 1 | 7 34 | (-) 30533 | 0.010094 |
| 4 1 1 1 | 8 34 1 1 | 8 34 | (-) 30534 | 0.009590 |
| 4 1 1 1 | 10 34 1 1 | 10 34 | (-) 30536 | 0.008659 |
| 4 1 1 1 | 14 34 1 1 | 14 34 | (+) 30540 | 0.007478 |
| 4 1 1 1 | 14 34 1 1 | 14 34 | (-) 30540 | -0.011393 |
| 4 1 1 1 | 16 34 1 1 | 16 34 | (+) 30542 | -0.006543 |
| 4 1 1 1 | 1 34 2 1 | 17 34 | (-) 30543 | 0.006831 |
| 4 1 1 1 | 5 34 2 1 | 21 34 | (-) 30547 | 0.008397 |
| 4 1 1 1 | 4 35 1 1 | 4 35 | (-) 30640 | 0.024095 |
| 4 1 1 1 | 8 35 1 1 | 8 35 | (-) 30644 | -0.025787 |
| 4 1 1 1 | 13 35 1 1 | 13 35 | (-) 30649 | -0.006980 |
| 4 1 1 1 | 14 35 1 1 | 14 35 | (-) 30650 | 0.013974 |
| 4 1 1 1 | 15 35 1 1 | 15 35 | (-) 30651 | 0.006441 |
| 4 1 1 1 | 3 35 2 1 | 19 35 | (-) 30655 | -0.006374 |
| 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | -0.013144 |
| 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | 0.006184 |
| 4 1 1 1 | 7 13 1 2 | 7 68 | (-) 34273 | 0.006881 |
| 4 1 1 1 | 9 13 1 2 | 9 68 | (-) 34275 | 0.006201 |
| 3 1 2 1 | 22 1 1 1 | 70 1 | (-) 26966 | 0.006804 |
| 3 1 2 1 | 11 2 1 1 | 59 2 | (-) 27065 | 0.006917 |
| 3 1 2 1 | 15 2 1 1 | 63 2 | (-) 27069 | -0.007192 |
| 3 1 2 1 | 10 34 1 1 | 58 34 | (-) 30584 | -0.020778 |
| 3 1 2 1 | 11 34 1 1 | 59 34 | (-) 30585 | -0.006760 |
| 3 1 2 1 | 12 34 1 1 | 60 34 | (-) 30586 | -0.013798 |
| 3 1 2 1 | 14 34 1 1 | 62 34 | (-) 30588 | 0.024527 |
| 3 1 2 1 | 16 34 1 1 | 64 34 | (-) 30590 | -0.009986 |
| 3 1 2 1 | 17 34 1 1 | 65 34 | (-) 30591 | -0.015848 |
| 3 1 2 1 | 20 34 1 1 | 68 34 | (-) 30594 | -0.016794 |
| 3 1 2 1 | 21 34 1 1 | 69 34 | (-) 30595 | -0.011061 |
| 3 1 2 1 | 23 34 1 1 | 71 34 | (-) 30597 | -0.006342 |
| 3 1 2 1 | 24 34 1 1 | 72 34 | (-) 30598 | -0.010736 |
| 3 1 2 1 | 26 34 1 1 | 74 34 | (-) 30600 | -0.007516 |
| 3 1 2 1 | 28 34 1 1 | 76 34 | (-) 30602 | 0.009699 |
| 3 1 2 1 | 30 34 1 1 | 78 34 | (-) 30604 | 0.007810 |
| 3 1 2 1 | 10 35 1 1 | 58 35 | (-) 30694 | 0.019074 |
| 3 1 2 1 | 11 35 1 1 | 59 35 | (-) 30695 | -0.014691 |
| 3 1 2 1 | 12 35 1 1 | 60 35 | (-) 30696 | -0.027409 |
| 3 1 2 1 | 14 35 1 1 | 62 35 | (-) 30698 | 0.020943 |
| 3 1 2 1 | 16 35 1 1 | 64 35 | (-) 30700 | -0.015360 |
| 3 1 2 1 | 18 35 1 1 | 66 35 | (-) 30702 | -0.011299 |
| 3 1 2 1 | 19 35 1 1 | 67 35 | (-) 30703 | 0.007766 |
| 3 1 2 1 | 20 35 1 1 | 68 35 | (-) 30704 | 0.008409 |
| 3 1 2 1 | 13 12 1 2 | 61 67 | (+) 34217 | 0.020687 |
| 3 1 2 1 | 14 12 1 2 | 62 67 | (-) 34218 | -0.005649 |
| 3 1 2 1 | 17 12 1 2 | 65 67 | (+) 34221 | -0.021359 |
| 3 1 2 1 | 22 12 1 2 | 70 67 | (+) 34226 | -0.006818 |
| 3 1 2 1 | 23 12 1 2 | 71 67 | (+) 34227 | 0.010765 |
| 3 1 2 1 | 28 12 1 2 | 76 67 | (+) 34232 | -0.005615 |
| 2 1 3 1 | 11 2 1 1 | 90 2 | (-) 27096 | 0.006917 |
| 2 1 3 1 | 15 2 1 1 | 94 2 | (-) 27100 | -0.007192 |
| 2 1 3 1 | 7 34 1 1 | 86 34 | (-) 30612 | -0.006550 |
| 2 1 3 1 | 10 35 1 1 | 89 35 | (-) 30725 | 0.019074 |
| 2 1 3 1 | 11 35 1 1 | 90 35 | (-) 30726 | -0.014691 |
| 2 1 3 1 | 12 35 1 1 | 91 35 | (-) 30727 | -0.027409 |
| 2 1 3 1 | 14 35 1 1 | 93 35 | (-) 30729 | 0.020943 |
| 2 1 3 1 | 16 35 1 1 | 95 35 | (-) 30731 | -0.015360 |
| 2 1 3 1 | 18 35 1 1 | 97 35 | (-) 30733 | -0.011299 |
| 2 1 3 1 | 19 35 1 1 | 98 35 | (-) 30734 | 0.007766 |
| 2 1 3 1 | 20 35 1 1 | 99 35 | (-) 30735 | -0.008409 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.198081
Printed all double excitations greater than 0.005527
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 : -122.2481444870943648
Iter. 1: Coupled cluster CCSD energy : -122.2520403013307231
Iter. 2: Coupled cluster CCSD energy : -122.2563665880363857
Iter. 3: Coupled cluster CCSD energy : -122.2561081244138563
Iter. 4: Coupled cluster CCSD energy : -122.2560091517783007
Iter. 5: Coupled cluster CCSD energy : -122.2560162584930339
Iter. 6: Coupled cluster CCSD energy : -122.2560153262871836
Iter. 7: Coupled cluster CCSD energy : -122.2560149501043867
Iter. 8: Coupled cluster CCSD energy : -122.2560149893709678
Iter. 9: Coupled cluster CCSD energy : -122.2560150012073024
Iter. 10: Coupled cluster CCSD energy : -122.2560150039788311
CCSD energy converged to within 0.10D-07 is -122.256015003979
Final 2-norm of the CC vector function: 4.44384907D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -121.9168410880
Total RSTAR energy: -122.2481444871
Total CCSD energy: -122.2560150040
+--------------------------------------------+
! 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 0.2584568895 7.0329697223
2 0.3302332643 8.9861042337
3 0.4768452311 12.9756187920
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -121.997558114465178
@@ 1 2 -121.925781739681582
@@ 1 3 -121.779169772884345
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0330 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1292 %
Double Excitation Contribution : 3.8708 %
||T1||/||T2|| : 4.9835
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 | | 0.966983 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.082859 |
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | 0.075010 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | 0.075051 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | 0.061140 |
| 1 1 1 1 | 6 1 3 3 | 116 111 | 6781 | -0.043195 |
| 1 1 1 1 | 8 1 3 3 | 118 111 | 7014 | 0.052174 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.196091
Printed all double excitations greater than 0.039348
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9861 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8716 %
Double Excitation Contribution : 4.1284 %
||T1||/||T2|| : 4.8190
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 | | 0.967580 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.080840 |
| 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | 0.108526 |
| 1 1 1 1 | 5 2 3 3 | 115 112 | 6667 | 0.057511 |
| 1 1 1 1 | 6 2 3 3 | 116 112 | 6782 | -0.072482 |
| 1 1 1 1 | 8 2 3 3 | 118 112 | 7015 | 0.043641 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.195828
Printed all double excitations greater than 0.040637
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.9756 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5414 %
Double Excitation Contribution : 4.4586 %
||T1||/||T2|| : 4.6291
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 | | 0.966004 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | -0.049572 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | 6440 | 0.105917 |
| 1 1 1 1 | 3 3 3 3 | 113 113 | 6441 | 0.046225 |
| 1 1 1 1 | 5 3 3 3 | 115 113 | 6668 | 0.047834 |
| 1 1 1 1 | 6 3 3 3 | 116 113 | 6783 | -0.067468 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.195491
Printed all double excitations greater than 0.042231
--------------------------
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 0.2404657783 6.5434066816
2 0.2983359670 8.1181346229
3 0.4428560435 12.0507259481
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -122.015549225718345
@@ 1 2 -121.957679036933740
@@ 1 3 -121.813158960525513
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5434 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2555 %
Double Excitation Contribution (+/-): 0.0807 % / 0.6638 %
||T1||/||T2|| : 11.5465
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 | | 0.959921 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.036539 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.029984 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | (-) 6666 | 0.021409 |
| 1 1 1 1 | 6 1 3 3 | 116 111 | (-) 6781 | -0.021204 |
| 1 1 1 1 | 8 1 3 3 | 118 111 | (-) 7014 | 0.027328 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9619
Printed all single excitations greater than 0.199254
Printed all double excitations greater than 0.017257
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1181 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3157 %
Double Excitation Contribution (+/-): 0.0473 % / 0.6370 %
||T1||/||T2|| : 12.0471
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 | | 0.966078 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.040426 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | 0.025935 |
| 1 1 1 1 | 5 2 3 3 | 115 112 | (-) 6667 | 0.021950 |
| 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | -0.029875 |
| 1 1 1 1 | 8 2 3 3 | 118 112 | (-) 7015 | 0.019927 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.199315
Printed all double excitations greater than 0.016545
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.0507 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1683 %
Double Excitation Contribution (+/-): 0.0678 % / 0.7639 %
||T1||/||T2|| : 10.9197
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 | | 0.964581 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.046002 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | -0.033599 |
| 1 1 1 1 | 5 3 3 3 | 115 113 | (-) 6668 | 0.020819 |
| 1 1 1 1 | 6 3 3 3 | 116 113 | (-) 6783 | -0.022086 |
| 1 1 1 1 | 8 3 3 3 | 118 113 | (-) 7016 | 0.020391 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.199167
Printed all double excitations greater than 0.018239
*******************************************************************************
--------------------------
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 0.2638180345 7.1788538989
2 0.4470588378 12.1650898000
3 0.5305673359 14.4374716264
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -121.992196969455208
@@ 2 2 -121.808956166173061
@@ 2 3 -121.725447668079482
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1789 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7823 %
Double Excitation Contribution : 5.2177 %
||T1||/||T2|| : 4.2621
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 | | 0.964398 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.100344 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.104460 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.078732 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | 0.060045 |
| 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.062349 |
| 2 1 1 1 | 26 32 3 2 | 88 87 | 14192 | 0.057715 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.194712
Printed all double excitations greater than 0.045685
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1651 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2588 %
Double Excitation Contribution : 3.7412 %
||T1||/||T2|| : 5.0724
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 | | 0.969890 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.046955 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | 14413 | 0.063429 |
| 1 1 2 1 | 54 33 1 2 | 147 88 | 14415 | -0.040046 |
| 4 1 3 1 | 1 33 1 2 | 149 88 | 14417 | -0.050817 |
| 4 1 3 1 | 3 33 1 2 | 151 88 | 14419 | 0.041792 |
| 4 3 1 1 | 16 18 2 2 | 32 49 | 42540 | 0.040046 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.196223
Printed all double excitations greater than 0.038684
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.4375 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7027 %
Double Excitation Contribution : 6.2973 %
||T1||/||T2|| : 3.8574
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 | | 0.953135 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.104364 |
| 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.051983 |
| 2 1 1 1 | 12 35 2 2 | 43 90 | 14639 | -0.081151 |
| 2 1 1 1 | 14 35 2 2 | 45 90 | 14641 | 0.079556 |
| 2 1 1 1 | 16 35 2 2 | 47 90 | 14643 | 0.057591 |
| 2 1 1 1 | 19 35 2 2 | 50 90 | 14646 | 0.057852 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | 14413 | -0.083938 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.193600
Printed all double excitations greater than 0.050189
*******************************************************************************
--------------------------
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 0.2267063858 6.1689945657
2 0.3764586255 10.2439602963
3 0.5219381357 14.2026591457
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -122.029308618222515
@@ 2 2 -121.879556378526829
@@ 2 3 -121.734076868230645
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1690 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3400 %
Double Excitation Contribution (+/-): 0.0517 % / 0.6083 %
||T1||/||T2|| : 12.2688
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 | | 0.910220 |
| 2 1 | 2 3 | 64 | | -0.354487 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.028899 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.034513 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.022505 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | -0.022293 |
| 2 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | 0.020613 |
| 2 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | -0.021416 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.199339
Printed all double excitations greater than 0.016248
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2440 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1655 %
Double Excitation Contribution (+/-): 0.0659 % / 0.7686 %
||T1||/||T2|| : 10.9008
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 | | 0.370238 |
| 2 1 | 2 3 | 64 | | 0.888886 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.021387 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.038534 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | -0.030522 |
| 1 1 2 1 | 53 33 1 2 | 146 88 | (-) 14414 | -0.025749 |
| 1 1 2 1 | 55 33 1 2 | 148 88 | (-) 14416 | -0.020097 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.199164
Printed all double excitations greater than 0.018271
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.2027 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9258 %
Double Excitation Contribution (+/-): 0.0685 % / 1.0057 %
||T1||/||T2|| : 9.5964
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 | | 0.959640 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 12 35 2 2 | 43 90 | (-) 14639 | 0.032881 |
| 2 1 1 1 | 13 35 2 2 | 44 90 | (-) 14640 | -0.046074 |
| 2 1 1 1 | 14 35 2 2 | 45 90 | (-) 14641 | -0.025890 |
| 2 1 1 1 | 16 35 2 2 | 47 90 | (-) 14643 | -0.021172 |
| 2 1 1 1 | 17 35 2 2 | 48 90 | (-) 14644 | 0.024878 |
| 2 1 1 1 | 19 35 2 2 | 50 90 | (-) 14646 | -0.024009 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.198923
Printed all double excitations greater than 0.020729
*******************************************************************************
--------------------------
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 0.2638180345 7.1788538989
2 0.4470588378 12.1650898000
3 0.5305673359 14.4374716264
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -121.992196969455208
@@ 3 2 -121.808956166173047
@@ 3 3 -121.725447668078303
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1789 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7823 %
Double Excitation Contribution : 5.2177 %
||T1||/||T2|| : 4.2621
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 | | 0.964398 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.100344 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.104460 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.078732 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | 0.060045 |
| 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.062349 |
| 3 1 1 1 | 26 32 3 2 | 88 87 | 14192 | 0.057715 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.194712
Printed all double excitations greater than 0.045685
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1651 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2588 %
Double Excitation Contribution : 3.7412 %
||T1||/||T2|| : 5.0724
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 | | 0.969890 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.046955 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | 14413 | 0.063429 |
| 1 1 3 1 | 38 33 1 2 | 147 88 | 14415 | 0.040046 |
| 1 1 3 1 | 40 33 1 2 | 149 88 | 14417 | -0.050817 |
| 1 1 3 1 | 42 33 1 2 | 151 88 | 14419 | 0.041792 |
| 4 2 1 1 | 16 18 2 2 | 32 49 | 42540 | 0.040046 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.196223
Printed all double excitations greater than 0.038684
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.4375 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7027 %
Double Excitation Contribution : 6.2973 %
||T1||/||T2|| : 3.8574
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 | | 0.953135 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.104364 |
| 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.051983 |
| 3 1 1 1 | 12 35 2 2 | 43 90 | 14639 | -0.081151 |
| 3 1 1 1 | 14 35 2 2 | 45 90 | 14641 | 0.079556 |
| 3 1 1 1 | 16 35 2 2 | 47 90 | 14643 | 0.057591 |
| 3 1 1 1 | 19 35 2 2 | 50 90 | 14646 | 0.057852 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | 14413 | -0.083938 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.193600
Printed all double excitations greater than 0.050189
*******************************************************************************
--------------------------
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 0.2267063858 6.1689945657
2 0.3764586255 10.2439602963
3 0.5219381357 14.2026591457
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -122.029308618222530
@@ 3 2 -121.879556378526814
@@ 3 3 -121.734076868229508
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1690 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3400 %
Double Excitation Contribution (+/-): 0.0517 % / 0.6083 %
||T1||/||T2|| : 12.2688
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 | | 0.910220 |
| 3 1 | 2 3 | 64 | | -0.354487 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.028899 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.034513 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.022505 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | -0.022293 |
| 3 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | 0.020613 |
| 3 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | -0.021416 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.199339
Printed all double excitations greater than 0.016248
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2440 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1655 %
Double Excitation Contribution (+/-): 0.0659 % / 0.7686 %
||T1||/||T2|| : 10.9008
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 | | 0.370238 |
| 3 1 | 2 3 | 64 | | 0.888886 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.021387 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.038534 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | -0.030522 |
| 1 1 3 1 | 37 33 1 2 | 146 88 | (-) 14414 | -0.025749 |
| 1 1 3 1 | 39 33 1 2 | 148 88 | (-) 14416 | -0.020097 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.199164
Printed all double excitations greater than 0.018271
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.2027 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9258 %
Double Excitation Contribution (+/-): 0.0685 % / 1.0057 %
||T1||/||T2|| : 9.5964
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 | | 0.959640 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 12 35 2 2 | 43 90 | (-) 14639 | 0.032881 |
| 3 1 1 1 | 13 35 2 2 | 44 90 | (-) 14640 | -0.046074 |
| 3 1 1 1 | 14 35 2 2 | 45 90 | (-) 14641 | -0.025890 |
| 3 1 1 1 | 16 35 2 2 | 47 90 | (-) 14643 | -0.021172 |
| 3 1 1 1 | 17 35 2 2 | 48 90 | (-) 14644 | 0.024878 |
| 3 1 1 1 | 19 35 2 2 | 50 90 | (-) 14646 | -0.024009 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.198923
Printed all double excitations greater than 0.020729
*******************************************************************************
--------------------------
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 0.4608709373 12.5409361467
2 0.6755457942 18.3825361588
3 0.8257137431 22.4688139114
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -121.795144066657073
@@ 4 2 -121.580469209729017
@@ 4 3 -121.430301260863558
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.5409 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5230 %
Double Excitation Contribution : 8.4770 %
||T1||/||T2|| : 3.2858
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 | | 0.953234 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.115145 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.097506 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.097506 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | 0.081823 |
| 4 1 1 1 | 5 13 1 2 | 5 68 | 34271 | -0.083366 |
| 4 1 1 1 | 6 13 1 2 | 6 68 | 34272 | 0.076340 |
| 4 1 1 1 | 7 13 1 2 | 7 68 | 34273 | 0.075326 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.191335
Printed all double excitations greater than 0.058231
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.3825 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.5199 %
Double Excitation Contribution : 95.4801 %
||T1||/||T2|| : 0.2176
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 | | -0.063153 |
| 3 2 | 1 1 | 49 | | -0.063153 |
| 4 1 | 1 3 | 33 | | -0.177561 |
| 4 1 | 3 3 | 35 | | 0.064820 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.684013 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.408142 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.408142 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9191
Printed all single excitations greater than 0.042520
Printed all double excitations greater than 0.195428
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.4688 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.7132 %
Double Excitation Contribution : 95.2868 %
||T1||/||T2|| : 0.2224
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 81 | | -0.064680 |
| 3 2 | 2 1 | 50 | | -0.064680 |
| 4 1 | 1 3 | 33 | | 0.103832 |
| 4 1 | 2 3 | 34 | | -0.045019 |
| 4 1 | 3 3 | 35 | | -0.143899 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.494861 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.289260 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.289258 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | -0.606168 |
| 4 1 1 1 | 5 13 1 2 | 5 68 | 34271 | 0.205256 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9293
Printed all single excitations greater than 0.043420
Printed all double excitations greater than 0.195230
*******************************************************************************
--------------------------
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 0.4531161764 12.3299183674
2 0.6508921133 17.7116753749
3 0.7752098426 21.0945328696
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -121.802898827591619
@@ 4 2 -121.605122890654187
@@ 4 3 -121.480805161405513
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3299 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0973 %
Double Excitation Contribution (+/-): 0.0604 % / 0.8424 %
||T1||/||T2|| : 10.4773
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 | | 0.989423 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | 0.036991 |
| 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | -0.038756 |
| 4 1 1 1 | 7 13 1 2 | 7 68 | (-) 34273 | -0.030049 |
| 4 1 1 1 | 9 13 1 2 | 9 68 | (-) 34275 | -0.024721 |
| 4 1 1 1 | 10 13 1 2 | 10 68 | (-) 34276 | 0.021386 |
| 4 1 1 1 | 12 13 1 2 | 12 68 | (-) 34278 | -0.025925 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9922
Printed all single excitations greater than 0.199095
Printed all double excitations greater than 0.019002
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.7117 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.2524 %
Double Excitation Contribution (+/-): 0.1882 % / 96.5594 %
||T1||/||T2|| : 0.1834
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 | | -0.115644 |
| 2 3 | 2 1 | 81 | | 0.045022 |
| 3 2 | 1 1 | 49 | | 0.115644 |
| 3 2 | 2 1 | 50 | | -0.045022 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.672110 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.426932 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.426932 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9204
Printed all single excitations greater than 0.036069
Printed all double excitations greater than 0.196721
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.0945 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.8046 %
Double Excitation Contribution (+/-): 0.1869 % / 91.0085 %
||T1||/||T2|| : 0.3107
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 | | 0.178558 |
| 3 2 | 1 1 | 49 | | 0.178558 |
| 4 1 | 1 3 | 33 | | 0.104458 |
| 4 1 | 2 3 | 34 | | 0.072844 |
| 4 1 | 3 3 | 35 | | 0.071362 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.609927 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.609927 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9105
Printed all single excitations greater than 0.059345
Printed all double excitations greater than 0.190993
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 : -122.2560150039788311
Iter. 1: Coupled cluster CC3 energy : -122.2639873093812781
Iter. 2: Coupled cluster CC3 energy : -122.2640779578235879
Iter. 3: Coupled cluster CC3 energy : -122.2642480335249218
Iter. 4: Coupled cluster CC3 energy : -122.2642694044830591
Iter. 5: Coupled cluster CC3 energy : -122.2642634057875455
Iter. 6: Coupled cluster CC3 energy : -122.2642636027884038
Iter. 7: Coupled cluster CC3 energy : -122.2642638128426569
Iter. 8: Coupled cluster CC3 energy : -122.2642637388631073
Iter. 9: Coupled cluster CC3 energy : -122.2642637465104372
CC3 energy converged to within 0.10D-07 is -122.264263746510
Final 2-norm of the CC vector function: 3.77729437D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -121.9168410880
Total RSTAR energy: -122.2560150040
Total CC3 energy: -122.2642637465
+--------------------------------------------+
! 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= 0.476845
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2576275159 7.0104013175
2 0.3292445283 8.9591993599
3 0.4757670866 12.9462809867
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -122.006636230636730
@@ 1 2 -121.935019218161429
@@ 1 3 -121.788496659953807
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0104 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4730 %
Double Excitation Contribution : 4.5270 %
||T1||/||T2|| : 4.5924
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 | | 0.963455 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.092635 |
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | 0.079552 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | 0.080181 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | 0.067855 |
| 1 1 1 1 | 6 1 3 3 | 116 111 | 6781 | -0.043601 |
| 1 1 1 1 | 8 1 3 3 | 118 111 | 7014 | 0.053670 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.195421
Printed all double excitations greater than 0.042553
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9592 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4582 %
Double Excitation Contribution : 4.5418 %
||T1||/||T2|| : 4.5845
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 | | 0.965839 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.086049 |
| 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | 0.113611 |
| 1 1 1 1 | 5 2 3 3 | 115 112 | 6667 | 0.059715 |
| 1 1 1 1 | 6 2 3 3 | 116 112 | 6782 | -0.075064 |
| 1 1 1 1 | 8 2 3 3 | 118 112 | 7015 | 0.043866 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.195405
Printed all double excitations greater than 0.042623
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.9463 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8262 %
Double Excitation Contribution : 5.1738 %
||T1||/||T2|| : 4.2811
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 | | 0.962235 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | -0.050756 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | 6440 | 0.112082 |
| 1 1 1 1 | 3 3 3 3 | 113 113 | 6441 | 0.048229 |
| 1 1 1 1 | 5 3 3 3 | 115 113 | 6668 | 0.049001 |
| 1 1 1 1 | 6 3 3 3 | 116 113 | 6783 | -0.069273 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.194758
Printed all double excitations greater than 0.045492
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= 0.475767
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.257628 7.010403
2 0.329245 8.959201
3 0.475767 12.946288
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -121.788496417519994
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0104 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4730 %
Double Excitation Contribution : 4.5270 %
||T1||/||T2|| : 4.5924
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 | | 0.963455 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.092635 |
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | 0.079552 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | 0.080181 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | 0.067855 |
| 1 1 1 1 | 6 1 3 3 | 116 111 | 6781 | -0.043601 |
| 1 1 1 1 | 8 1 3 3 | 118 111 | 7014 | 0.053670 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.195421
Printed all double excitations greater than 0.042553
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9592 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4582 %
Double Excitation Contribution : 4.5418 %
||T1||/||T2|| : 4.5845
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 | | 0.965839 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.086049 |
| 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | 0.113611 |
| 1 1 1 1 | 5 2 3 3 | 115 112 | 6667 | 0.059715 |
| 1 1 1 1 | 6 2 3 3 | 116 112 | 6782 | -0.075064 |
| 1 1 1 1 | 8 2 3 3 | 118 112 | 7015 | 0.043866 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.195405
Printed all double excitations greater than 0.042623
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.9463 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8262 %
Double Excitation Contribution : 5.1738 %
||T1||/||T2|| : 4.2811
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 | | 0.962235 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | -0.050756 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | 6440 | 0.112082 |
| 1 1 1 1 | 3 3 3 3 | 113 113 | 6441 | 0.048229 |
| 1 1 1 1 | 5 3 3 3 | 115 113 | 6668 | 0.049001 |
| 1 1 1 1 | 6 3 3 3 | 116 113 | 6783 | -0.069273 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.194758
Printed all double excitations greater than 0.045492
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= 0.329245
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.257688 7.012044
2 0.329285 8.960294
Converged root to diff. -0.000040 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -121.934979007123488
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0120 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5069 %
Double Excitation Contribution : 4.4931 %
||T1||/||T2|| : 4.6104
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 | | 0.963643 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.092067 |
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | 0.079293 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | 0.079917 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | 0.067536 |
| 1 1 1 1 | 6 1 3 3 | 116 111 | 6781 | -0.043589 |
| 1 1 1 1 | 8 1 3 3 | 118 111 | 7014 | 0.053618 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.195455
Printed all double excitations greater than 0.042394
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9603 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4770 %
Double Excitation Contribution : 4.5230 %
||T1||/||T2|| : 4.5945
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 | | 0.965928 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.085776 |
| 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | 0.113347 |
| 1 1 1 1 | 5 2 3 3 | 115 112 | 6667 | 0.059630 |
| 1 1 1 1 | 6 2 3 3 | 116 112 | 6782 | -0.074986 |
| 1 1 1 1 | 8 2 3 3 | 118 112 | 7015 | 0.043858 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.195425
Printed all double excitations greater than 0.042535
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.257688
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.257716 7.012822
Converged root to diff. -0.000029 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -122.006547270318364
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0128 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5229 %
Double Excitation Contribution : 4.4771 %
||T1||/||T2|| : 4.6191
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 | | 0.963730 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.091803 |
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | 0.079170 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | 0.079783 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | 0.067376 |
| 1 1 1 1 | 6 1 3 3 | 116 111 | 6781 | -0.043582 |
| 1 1 1 1 | 8 1 3 3 | 118 111 | 7014 | 0.053582 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.195472
Printed all double excitations greater than 0.042319
--------------------------
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= 0.442856
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2403548895 6.5403892453
2 0.2988025016 8.1308296744
3 0.4426772839 12.0458616519
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -122.023908856997593
@@ 1 2 -121.965461244894016
@@ 1 3 -121.821586462657677
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5404 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1369 %
Double Excitation Contribution (+/-): 0.0976 % / 0.7655 %
||T1||/||T2|| : 10.7171
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 | | 0.959804 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.039704 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.032398 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | (-) 6666 | 0.022388 |
| 1 1 1 1 | 6 1 3 3 | 116 111 | (-) 6781 | -0.022004 |
| 1 1 1 1 | 8 1 3 3 | 118 111 | (-) 7014 | 0.028276 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.199135
Printed all double excitations greater than 0.018581
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1308 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2259 %
Double Excitation Contribution (+/-): 0.0576 % / 0.7166 %
||T1||/||T2|| : 11.3215
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 | | 0.967175 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.043790 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | 0.027124 |
| 1 1 1 1 | 5 2 3 3 | 115 112 | (-) 6667 | 0.023670 |
| 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | -0.030574 |
| 1 1 1 1 | 8 2 3 3 | 118 112 | (-) 7015 | 0.020344 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.199224
Printed all double excitations greater than 0.017597
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.0459 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0292 %
Double Excitation Contribution (+/-): 0.0812 % / 0.8896 %
||T1||/||T2|| : 10.1001
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 | | 0.964507 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.050841 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | -0.035331 |
| 1 1 1 1 | 5 3 3 3 | 115 113 | (-) 6668 | 0.022594 |
| 1 1 1 1 | 6 3 3 3 | 116 113 | (-) 6783 | -0.022584 |
| 1 1 1 1 | 8 3 3 3 | 118 113 | (-) 7016 | 0.020711 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.199027
Printed all double excitations greater than 0.019705
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= 0.442677
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.240355 6.540388
2 0.298802 8.130828
3 0.442677 12.045860
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 -121.821586510845208
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5404 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1369 %
Double Excitation Contribution (+/-): 0.0976 % / 0.7655 %
||T1||/||T2|| : 10.7171
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 | | 0.959804 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.039704 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.032398 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | (-) 6666 | 0.022388 |
| 1 1 1 1 | 6 1 3 3 | 116 111 | (-) 6781 | -0.022004 |
| 1 1 1 1 | 8 1 3 3 | 118 111 | (-) 7014 | 0.028276 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.199135
Printed all double excitations greater than 0.018581
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1308 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2259 %
Double Excitation Contribution (+/-): 0.0576 % / 0.7166 %
||T1||/||T2|| : 11.3215
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 | | 0.967175 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.043790 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | 0.027124 |
| 1 1 1 1 | 5 2 3 3 | 115 112 | (-) 6667 | 0.023670 |
| 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | -0.030574 |
| 1 1 1 1 | 8 2 3 3 | 118 112 | (-) 7015 | 0.020344 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.199224
Printed all double excitations greater than 0.017597
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.0459 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0292 %
Double Excitation Contribution (+/-): 0.0812 % / 0.8896 %
||T1||/||T2|| : 10.1001
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 | | 0.964507 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.050841 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | -0.035331 |
| 1 1 1 1 | 5 3 3 3 | 115 113 | (-) 6668 | 0.022594 |
| 1 1 1 1 | 6 3 3 3 | 116 113 | (-) 6783 | -0.022584 |
| 1 1 1 1 | 8 3 3 3 | 118 113 | (-) 7016 | 0.020711 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.199027
Printed all double excitations greater than 0.019705
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= 0.298802
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.240383 6.541166
2 0.298798 8.130694
Converged root to diff. 0.000005 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -121.965466232798320
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5412 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1416 %
Double Excitation Contribution (+/-): 0.0969 % / 0.7615 %
||T1||/||T2|| : 10.7470
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.959835 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.039557 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.032286 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | (-) 6666 | 0.022345 |
| 1 1 1 1 | 6 1 3 3 | 116 111 | (-) 6781 | -0.021976 |
| 1 1 1 1 | 8 1 3 3 | 118 111 | (-) 7014 | 0.028252 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.199140
Printed all double excitations greater than 0.018530
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1307 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2293 %
Double Excitation Contribution (+/-): 0.0571 % / 0.7136 %
||T1||/||T2|| : 11.3470
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 | | 0.967148 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.043648 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | 0.027082 |
| 1 1 1 1 | 5 2 3 3 | 115 112 | (-) 6667 | 0.023617 |
| 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | -0.030545 |
| 1 1 1 1 | 8 2 3 3 | 118 112 | (-) 7015 | 0.020337 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.199228
Printed all double excitations greater than 0.017558
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.240383
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.240400 6.541619
Converged root to diff. -0.000017 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -122.023863672985811
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5416 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1441 %
Double Excitation Contribution (+/-): 0.0966 % / 0.7592 %
||T1||/||T2|| : 10.7629
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 | | 0.959853 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.039473 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.032228 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | (-) 6666 | 0.022326 |
| 1 1 1 1 | 6 1 3 3 | 116 111 | (-) 6781 | -0.021959 |
| 1 1 1 1 | 8 1 3 3 | 118 111 | (-) 7014 | 0.028229 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.199142
Printed all double excitations greater than 0.018503
*******************************************************************************
--------------------------
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= 0.530567
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2630337047 7.1575111990
2 0.4461460431 12.1402513919
3 0.5292078490 14.4004781073
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -122.001230041800312
@@ 2 2 -121.818117703433842
@@ 2 3 -121.735055897466140
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1575 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0784 %
Double Excitation Contribution : 5.9216 %
||T1||/||T2|| : 3.9859
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 | | 0.960558 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.110826 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.110242 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.083078 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | 0.064313 |
| 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.063626 |
| 2 1 1 1 | 26 32 3 2 | 88 87 | 14192 | 0.058911 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.193988
Printed all double excitations greater than 0.048669
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1403 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7534 %
Double Excitation Contribution : 4.2466 %
||T1||/||T2|| : 4.7485
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 | | 0.967285 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.058714 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | 14413 | 0.067111 |
| 1 1 2 1 | 54 33 1 2 | 147 88 | 14415 | -0.042240 |
| 4 1 3 1 | 1 33 1 2 | 149 88 | 14417 | -0.052126 |
| 4 1 3 1 | 3 33 1 2 | 151 88 | 14419 | 0.042404 |
| 4 3 1 1 | 16 18 2 2 | 32 49 | 42540 | 0.042240 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.195707
Printed all double excitations greater than 0.041214
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.4005 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3590 %
Double Excitation Contribution : 7.6410 %
||T1||/||T2|| : 3.4767
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 | | 0.945715 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.122323 |
| 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.058083 |
| 2 1 1 1 | 12 35 2 2 | 43 90 | 14639 | -0.091428 |
| 2 1 1 1 | 14 35 2 2 | 45 90 | 14641 | 0.085498 |
| 2 1 1 1 | 16 35 2 2 | 47 90 | 14643 | 0.061480 |
| 2 1 1 1 | 19 35 2 2 | 50 90 | 14646 | 0.059190 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | 14413 | -0.094651 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.192207
Printed all double excitations greater than 0.055285
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= 0.529208
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.263034 7.157519
2 0.446147 12.140267
3 0.529209 14.400501
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -121.735055060228945
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1575 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0784 %
Double Excitation Contribution : 5.9216 %
||T1||/||T2|| : 3.9859
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 | | 0.960558 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.110826 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.110242 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.083078 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | 0.064313 |
| 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.063626 |
| 2 1 1 1 | 26 32 3 2 | 88 87 | 14192 | 0.058911 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.193988
Printed all double excitations greater than 0.048669
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1403 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7534 %
Double Excitation Contribution : 4.2466 %
||T1||/||T2|| : 4.7485
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 | | 0.967285 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.058714 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | 14413 | 0.067112 |
| 1 1 2 1 | 54 33 1 2 | 147 88 | 14415 | -0.042240 |
| 4 1 3 1 | 1 33 1 2 | 149 88 | 14417 | -0.052126 |
| 4 1 3 1 | 3 33 1 2 | 151 88 | 14419 | 0.042404 |
| 4 3 1 1 | 16 18 2 2 | 32 49 | 42540 | 0.042240 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.195707
Printed all double excitations greater than 0.041214
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.4005 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3590 %
Double Excitation Contribution : 7.6410 %
||T1||/||T2|| : 3.4767
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 | | 0.945715 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.122323 |
| 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.058083 |
| 2 1 1 1 | 12 35 2 2 | 43 90 | 14639 | -0.091428 |
| 2 1 1 1 | 14 35 2 2 | 45 90 | 14641 | 0.085498 |
| 2 1 1 1 | 16 35 2 2 | 47 90 | 14643 | 0.061480 |
| 2 1 1 1 | 19 35 2 2 | 50 90 | 14646 | 0.059190 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | 14413 | -0.094651 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.192207
Printed all double excitations greater than 0.055285
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= 0.446147
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.263061 7.158266
2 0.446187 12.141374
Converged root to diff. -0.000041 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -121.818076433078261
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1583 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0990 %
Double Excitation Contribution : 5.9010 %
||T1||/||T2|| : 3.9933
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 | | 0.960670 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.110487 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.110059 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.082946 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | 0.064198 |
| 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.063602 |
| 2 1 1 1 | 26 32 3 2 | 88 87 | 14192 | 0.058884 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.194009
Printed all double excitations greater than 0.048584
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1414 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7672 %
Double Excitation Contribution : 4.2328 %
||T1||/||T2|| : 4.7566
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 | | 0.967359 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.058343 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | 14413 | 0.067017 |
| 1 1 2 1 | 54 33 1 2 | 147 88 | 14415 | -0.042201 |
| 4 1 3 1 | 1 33 1 2 | 149 88 | 14417 | -0.052105 |
| 4 1 3 1 | 3 33 1 2 | 151 88 | 14419 | 0.042386 |
| 4 3 1 1 | 16 18 2 2 | 32 49 | 42540 | 0.042201 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.195721
Printed all double excitations greater than 0.041148
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.263061
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.263121 7.159875
Converged root to diff. -0.000059 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -122.001143167376028
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1599 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1396 %
Double Excitation Contribution : 5.8604 %
||T1||/||T2|| : 4.0080
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 | | 0.960897 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.109824 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.109706 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.082687 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | 0.063969 |
| 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.063556 |
| 2 1 1 1 | 26 32 3 2 | 88 87 | 14192 | 0.058831 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.194051
Printed all double excitations greater than 0.048416
*******************************************************************************
--------------------------
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= 0.521938
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2270329620 6.1778811574
2 0.3764673696 10.2441982372
3 0.5214591589 14.1896255225
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -122.037230784505425
@@ 2 2 -121.887796376892439
@@ 2 3 -121.742804587615780
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1779 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2505 %
Double Excitation Contribution (+/-): 0.0616 % / 0.6879 %
||T1||/||T2|| : 11.5075
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 | | 0.910286 |
| 2 1 | 2 3 | 64 | | -0.352730 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.031849 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.036483 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.023858 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | -0.023790 |
| 2 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | 0.021064 |
| 2 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | -0.021968 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.199249
Printed all double excitations greater than 0.017315
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2442 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0333 %
Double Excitation Contribution (+/-): 0.0785 % / 0.8882 %
||T1||/||T2|| : 10.1216
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 | | 0.368414 |
| 2 1 | 2 3 | 64 | | 0.888767 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.023301 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.042941 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | -0.032064 |
| 1 1 2 1 | 53 33 1 2 | 146 88 | (-) 14414 | -0.027409 |
| 1 1 2 1 | 55 33 1 2 | 148 88 | (-) 14416 | -0.021805 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.199031
Printed all double excitations greater than 0.019664
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.1896 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7426 %
Double Excitation Contribution (+/-): 0.0817 % / 1.1757 %
||T1||/||T2|| : 8.8616
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 | | 0.958732 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 12 35 2 2 | 43 90 | (-) 14639 | 0.035322 |
| 2 1 1 1 | 13 35 2 2 | 44 90 | (-) 14640 | -0.049696 |
| 2 1 1 1 | 14 35 2 2 | 45 90 | (-) 14641 | -0.027248 |
| 2 1 1 1 | 17 35 2 2 | 48 90 | (-) 14644 | 0.025650 |
| 2 1 1 1 | 19 35 2 2 | 50 90 | (-) 14646 | -0.024660 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | -0.024392 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.198739
Printed all double excitations greater than 0.022427
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= 0.521459
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.227033 6.177878
2 0.376467 10.244195
3 0.521459 14.189623
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -121.742804666554846
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1779 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2505 %
Double Excitation Contribution (+/-): 0.0616 % / 0.6879 %
||T1||/||T2|| : 11.5075
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 | | 0.910286 |
| 2 1 | 2 3 | 64 | | -0.352730 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.031849 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.036483 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.023858 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | -0.023790 |
| 2 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | 0.021064 |
| 2 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | -0.021968 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.199249
Printed all double excitations greater than 0.017315
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2442 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0333 %
Double Excitation Contribution (+/-): 0.0785 % / 0.8882 %
||T1||/||T2|| : 10.1216
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 | | 0.368413 |
| 2 1 | 2 3 | 64 | | 0.888768 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.023301 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.042941 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | -0.032064 |
| 1 1 2 1 | 53 33 1 2 | 146 88 | (-) 14414 | -0.027409 |
| 1 1 2 1 | 55 33 1 2 | 148 88 | (-) 14416 | -0.021805 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.199031
Printed all double excitations greater than 0.019664
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.1896 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7426 %
Double Excitation Contribution (+/-): 0.0817 % / 1.1757 %
||T1||/||T2|| : 8.8616
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 | | 0.958732 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 12 35 2 2 | 43 90 | (-) 14639 | 0.035322 |
| 2 1 1 1 | 13 35 2 2 | 44 90 | (-) 14640 | -0.049696 |
| 2 1 1 1 | 14 35 2 2 | 45 90 | (-) 14641 | -0.027248 |
| 2 1 1 1 | 17 35 2 2 | 48 90 | (-) 14644 | 0.025650 |
| 2 1 1 1 | 19 35 2 2 | 50 90 | (-) 14646 | -0.024660 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | -0.024391 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.198739
Printed all double excitations greater than 0.022427
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= 0.376467
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.227049 6.178310
2 0.376503 10.245162
Converged root to diff. -0.000036 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -121.887760955122687
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1783 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2541 %
Double Excitation Contribution (+/-): 0.0611 % / 0.6848 %
||T1||/||T2|| : 11.5356
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 | | 0.910330 |
| 2 1 | 2 3 | 64 | | -0.352711 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.031718 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.036394 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.023806 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | -0.023741 |
| 2 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | 0.021054 |
| 2 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | -0.021960 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.199253
Printed all double excitations greater than 0.017273
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2452 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0392 %
Double Excitation Contribution (+/-): 0.0780 % / 0.8828 %
||T1||/||T2|| : 10.1529
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 | | 0.368347 |
| 2 1 | 2 3 | 64 | | 0.888848 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.023176 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.042768 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | -0.032002 |
| 1 1 2 1 | 53 33 1 2 | 146 88 | (-) 14414 | -0.027341 |
| 1 1 2 1 | 55 33 1 2 | 148 88 | (-) 14416 | -0.021744 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.199037
Printed all double excitations greater than 0.019604
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.227049
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.227068 6.178833
Converged root to diff. -0.000019 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -122.037195806552987
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1788 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2579 %
Double Excitation Contribution (+/-): 0.0607 % / 0.6813 %
||T1||/||T2|| : 11.5655
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 | | 0.910392 |
| 2 1 | 2 3 | 64 | | -0.352661 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.031574 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.036300 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.023745 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | -0.023681 |
| 2 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | 0.021040 |
| 2 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | -0.021946 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.199257
Printed all double excitations greater than 0.017228
*******************************************************************************
--------------------------
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= 0.530567
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2630337047 7.1575111990
2 0.4461460431 12.1402513919
3 0.5292078490 14.4004781072
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -122.001230041800312
@@ 3 2 -121.818117703433842
@@ 3 3 -121.735055897467248
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1575 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0784 %
Double Excitation Contribution : 5.9216 %
||T1||/||T2|| : 3.9859
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 | | 0.960558 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.110826 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.110242 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.083078 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | 0.064313 |
| 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.063626 |
| 3 1 1 1 | 26 32 3 2 | 88 87 | 14192 | 0.058911 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.193988
Printed all double excitations greater than 0.048669
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1403 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7534 %
Double Excitation Contribution : 4.2466 %
||T1||/||T2|| : 4.7485
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 | | 0.967285 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.058714 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | 14413 | 0.067111 |
| 1 1 3 1 | 38 33 1 2 | 147 88 | 14415 | 0.042240 |
| 1 1 3 1 | 40 33 1 2 | 149 88 | 14417 | -0.052126 |
| 1 1 3 1 | 42 33 1 2 | 151 88 | 14419 | 0.042404 |
| 4 2 1 1 | 16 18 2 2 | 32 49 | 42540 | 0.042240 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.195707
Printed all double excitations greater than 0.041214
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.4005 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3590 %
Double Excitation Contribution : 7.6410 %
||T1||/||T2|| : 3.4767
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 | | 0.945715 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.122323 |
| 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.058083 |
| 3 1 1 1 | 12 35 2 2 | 43 90 | 14639 | -0.091428 |
| 3 1 1 1 | 14 35 2 2 | 45 90 | 14641 | 0.085498 |
| 3 1 1 1 | 16 35 2 2 | 47 90 | 14643 | 0.061480 |
| 3 1 1 1 | 19 35 2 2 | 50 90 | 14646 | 0.059190 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | 14413 | -0.094651 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.192207
Printed all double excitations greater than 0.055285
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= 0.529208
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.263034 7.157519
2 0.446147 12.140267
3 0.529209 14.400501
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -121.735055060230010
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1575 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0784 %
Double Excitation Contribution : 5.9216 %
||T1||/||T2|| : 3.9859
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 | | 0.960558 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.110826 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.110242 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.083078 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | 0.064313 |
| 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.063626 |
| 3 1 1 1 | 26 32 3 2 | 88 87 | 14192 | 0.058911 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.193988
Printed all double excitations greater than 0.048669
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1403 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7534 %
Double Excitation Contribution : 4.2466 %
||T1||/||T2|| : 4.7485
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 | | 0.967285 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.058714 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | 14413 | 0.067112 |
| 1 1 3 1 | 38 33 1 2 | 147 88 | 14415 | 0.042240 |
| 1 1 3 1 | 40 33 1 2 | 149 88 | 14417 | -0.052126 |
| 1 1 3 1 | 42 33 1 2 | 151 88 | 14419 | 0.042404 |
| 4 2 1 1 | 16 18 2 2 | 32 49 | 42540 | 0.042240 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.195707
Printed all double excitations greater than 0.041214
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.4005 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3590 %
Double Excitation Contribution : 7.6410 %
||T1||/||T2|| : 3.4767
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 | | 0.945715 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.122323 |
| 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.058083 |
| 3 1 1 1 | 12 35 2 2 | 43 90 | 14639 | -0.091428 |
| 3 1 1 1 | 14 35 2 2 | 45 90 | 14641 | 0.085498 |
| 3 1 1 1 | 16 35 2 2 | 47 90 | 14643 | 0.061480 |
| 3 1 1 1 | 19 35 2 2 | 50 90 | 14646 | 0.059190 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | 14413 | -0.094651 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.192207
Printed all double excitations greater than 0.055285
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= 0.446147
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.263061 7.158266
2 0.446187 12.141374
Converged root to diff. -0.000041 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -121.818076433078247
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1583 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0990 %
Double Excitation Contribution : 5.9010 %
||T1||/||T2|| : 3.9933
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 | | 0.960670 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.110487 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.110059 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.082946 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | 0.064198 |
| 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.063602 |
| 3 1 1 1 | 26 32 3 2 | 88 87 | 14192 | 0.058884 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.194009
Printed all double excitations greater than 0.048584
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1414 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7672 %
Double Excitation Contribution : 4.2328 %
||T1||/||T2|| : 4.7566
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 | | 0.967359 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.058343 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | 14413 | 0.067017 |
| 1 1 3 1 | 38 33 1 2 | 147 88 | 14415 | 0.042201 |
| 1 1 3 1 | 40 33 1 2 | 149 88 | 14417 | -0.052105 |
| 1 1 3 1 | 42 33 1 2 | 151 88 | 14419 | 0.042386 |
| 4 2 1 1 | 16 18 2 2 | 32 49 | 42540 | 0.042201 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.195721
Printed all double excitations greater than 0.041148
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.263061
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.263121 7.159875
Converged root to diff. -0.000059 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -122.001143167376014
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1599 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1396 %
Double Excitation Contribution : 5.8604 %
||T1||/||T2|| : 4.0080
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 | | 0.960897 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.109824 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.109706 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.082687 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | 0.063969 |
| 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.063556 |
| 3 1 1 1 | 26 32 3 2 | 88 87 | 14192 | 0.058831 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.194051
Printed all double excitations greater than 0.048416
*******************************************************************************
--------------------------
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= 0.521938
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2270329620 6.1778811574
2 0.3764673696 10.2441982372
3 0.5214591589 14.1896255225
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -122.037230784505411
@@ 3 2 -121.887796376892439
@@ 3 3 -121.742804587616845
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1779 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2505 %
Double Excitation Contribution (+/-): 0.0616 % / 0.6879 %
||T1||/||T2|| : 11.5075
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 | | 0.910286 |
| 3 1 | 2 3 | 64 | | -0.352730 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.031849 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.036483 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.023858 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | -0.023790 |
| 3 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | 0.021064 |
| 3 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | -0.021968 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.199249
Printed all double excitations greater than 0.017315
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2442 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0333 %
Double Excitation Contribution (+/-): 0.0785 % / 0.8882 %
||T1||/||T2|| : 10.1216
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 | | 0.368414 |
| 3 1 | 2 3 | 64 | | 0.888767 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.023301 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.042941 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | -0.032064 |
| 1 1 3 1 | 37 33 1 2 | 146 88 | (-) 14414 | -0.027409 |
| 1 1 3 1 | 39 33 1 2 | 148 88 | (-) 14416 | -0.021805 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.199031
Printed all double excitations greater than 0.019664
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.1896 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7426 %
Double Excitation Contribution (+/-): 0.0817 % / 1.1757 %
||T1||/||T2|| : 8.8616
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 | | 0.958732 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 12 35 2 2 | 43 90 | (-) 14639 | 0.035322 |
| 3 1 1 1 | 13 35 2 2 | 44 90 | (-) 14640 | -0.049696 |
| 3 1 1 1 | 14 35 2 2 | 45 90 | (-) 14641 | -0.027248 |
| 3 1 1 1 | 17 35 2 2 | 48 90 | (-) 14644 | 0.025650 |
| 3 1 1 1 | 19 35 2 2 | 50 90 | (-) 14646 | -0.024660 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | -0.024392 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.198739
Printed all double excitations greater than 0.022427
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= 0.521459
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.227033 6.177878
2 0.376467 10.244195
3 0.521459 14.189623
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -121.742804666555926
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1779 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2505 %
Double Excitation Contribution (+/-): 0.0616 % / 0.6879 %
||T1||/||T2|| : 11.5075
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 | | 0.910286 |
| 3 1 | 2 3 | 64 | | -0.352730 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.031849 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.036483 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.023858 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | -0.023790 |
| 3 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | 0.021064 |
| 3 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | -0.021968 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.199249
Printed all double excitations greater than 0.017315
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2442 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0333 %
Double Excitation Contribution (+/-): 0.0785 % / 0.8882 %
||T1||/||T2|| : 10.1216
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 | | 0.368413 |
| 3 1 | 2 3 | 64 | | 0.888768 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.023301 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.042941 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | -0.032064 |
| 1 1 3 1 | 37 33 1 2 | 146 88 | (-) 14414 | -0.027409 |
| 1 1 3 1 | 39 33 1 2 | 148 88 | (-) 14416 | -0.021805 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.199031
Printed all double excitations greater than 0.019664
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.1896 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7426 %
Double Excitation Contribution (+/-): 0.0817 % / 1.1757 %
||T1||/||T2|| : 8.8616
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 | | 0.958732 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 12 35 2 2 | 43 90 | (-) 14639 | 0.035322 |
| 3 1 1 1 | 13 35 2 2 | 44 90 | (-) 14640 | -0.049696 |
| 3 1 1 1 | 14 35 2 2 | 45 90 | (-) 14641 | -0.027248 |
| 3 1 1 1 | 17 35 2 2 | 48 90 | (-) 14644 | 0.025650 |
| 3 1 1 1 | 19 35 2 2 | 50 90 | (-) 14646 | -0.024660 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | -0.024391 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.198739
Printed all double excitations greater than 0.022427
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= 0.376467
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.227049 6.178310
2 0.376503 10.245162
Converged root to diff. -0.000036 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -121.887760955122673
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1783 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2541 %
Double Excitation Contribution (+/-): 0.0611 % / 0.6848 %
||T1||/||T2|| : 11.5356
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 | | 0.910330 |
| 3 1 | 2 3 | 64 | | -0.352711 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.031718 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.036394 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.023806 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | -0.023741 |
| 3 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | 0.021054 |
| 3 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | -0.021960 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.199253
Printed all double excitations greater than 0.017273
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2452 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0392 %
Double Excitation Contribution (+/-): 0.0780 % / 0.8828 %
||T1||/||T2|| : 10.1529
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 | | 0.368347 |
| 3 1 | 2 3 | 64 | | 0.888848 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.023176 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.042768 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | -0.032002 |
| 1 1 3 1 | 37 33 1 2 | 146 88 | (-) 14414 | -0.027341 |
| 1 1 3 1 | 39 33 1 2 | 148 88 | (-) 14416 | -0.021744 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.199037
Printed all double excitations greater than 0.019604
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.227049
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.227068 6.178833
Converged root to diff. -0.000019 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -122.037195806552972
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1788 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2579 %
Double Excitation Contribution (+/-): 0.0607 % / 0.6813 %
||T1||/||T2|| : 11.5655
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 | | 0.910392 |
| 3 1 | 2 3 | 64 | | -0.352661 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.031574 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.036300 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.023745 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | -0.023681 |
| 3 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | 0.021040 |
| 3 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | -0.021946 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.199257
Printed all double excitations greater than 0.017228
*******************************************************************************
--------------------------
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= 0.825714
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4582929120 12.4707845094
2 0.6335624120 17.2401102149
3 0.7803820220 21.2352750300
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -121.805970834499917
@@ 4 2 -121.630701334476129
@@ 4 3 -121.483881724553626
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4708 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.8993 %
Double Excitation Contribution : 11.1007 %
||T1||/||T2|| : 2.8299
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 | | 0.939272 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.147811 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.117212 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.117212 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | 0.090581 |
| 4 1 1 1 | 5 13 1 2 | 5 68 | 34271 | -0.088678 |
| 4 1 1 1 | 6 13 1 2 | 6 68 | 34272 | 0.077645 |
| 4 1 1 1 | 7 13 1 2 | 7 68 | 34273 | 0.076351 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.188573
Printed all double excitations greater than 0.066636
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2401 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.5400 %
Double Excitation Contribution : 94.4600 %
||T1||/||T2|| : 0.2422
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 | | -0.052000 |
| 3 2 | 1 1 | 49 | | -0.052000 |
| 4 1 | 1 3 | 33 | | -0.214768 |
| 4 1 | 3 3 | 35 | | 0.052621 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.700578 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.382167 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.382166 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9150
Printed all single excitations greater than 0.047074
Printed all double excitations greater than 0.194381
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.2353 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.8457 %
Double Excitation Contribution : 96.1543 %
||T1||/||T2|| : 0.2000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 81 | | -0.051360 |
| 3 2 | 2 1 | 50 | | -0.051360 |
| 4 1 | 1 3 | 33 | | 0.112742 |
| 4 1 | 3 3 | 35 | | -0.125601 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.479214 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.329809 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.329798 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | -0.573009 |
| 4 1 1 1 | 5 13 1 2 | 5 68 | 34271 | 0.206546 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9230
Printed all single excitations greater than 0.039221
Printed all double excitations greater than 0.196117
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= 0.780382
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.458337 12.471989
2 0.634179 17.256895
3 0.781059 21.253690
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= 0.781059
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.458337 12.471974
2 0.634170 17.256650
3 0.781049 21.253421
Converged root to diff. 0.000010 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -121.483214890374214
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4720 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.9431 %
Double Excitation Contribution : 11.0569 %
||T1||/||T2|| : 2.8362
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 | | 0.939507 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.147191 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.116918 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.116918 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | 0.090481 |
| 4 1 1 1 | 5 13 1 2 | 5 68 | 34271 | -0.088613 |
| 4 1 1 1 | 6 13 1 2 | 6 68 | 34272 | 0.077651 |
| 4 1 1 1 | 7 13 1 2 | 7 68 | 34273 | 0.076335 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.188619
Printed all double excitations greater than 0.066504
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2567 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.5236 %
Double Excitation Contribution : 94.4764 %
||T1||/||T2|| : 0.2418
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 | | -0.052137 |
| 3 2 | 1 1 | 49 | | -0.052137 |
| 4 1 | 1 3 | 33 | | -0.214252 |
| 4 1 | 3 3 | 35 | | 0.052838 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.699843 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.382852 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.382852 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9149
Printed all single excitations greater than 0.047005
Printed all double excitations greater than 0.194398
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.2534 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.8534 %
Double Excitation Contribution : 96.1466 %
||T1||/||T2|| : 0.2002
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 81 | | -0.051529 |
| 3 2 | 2 1 | 50 | | -0.051529 |
| 4 1 | 1 3 | 33 | | 0.112565 |
| 4 1 | 3 3 | 35 | | -0.125855 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.479704 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.328570 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.328548 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | -0.573989 |
| 4 1 1 1 | 5 13 1 2 | 5 68 | 34271 | 0.206544 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9230
Printed all single excitations greater than 0.039260
Printed all double excitations greater than 0.196109
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= 0.634170
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.458467 12.475510
2 0.636025 17.307123
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= 0.636025
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.458465 12.475472
2 0.636003 17.306522
Converged root to diff. 0.000022 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -121.628260745499503
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4755 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.0787 %
Double Excitation Contribution : 10.9213 %
||T1||/||T2|| : 2.8559
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 | | 0.940231 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.145345 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.116028 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.116028 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | 0.090224 |
| 4 1 1 1 | 5 13 1 2 | 5 68 | 34271 | -0.088304 |
| 4 1 1 1 | 6 13 1 2 | 6 68 | 34272 | 0.077578 |
| 4 1 1 1 | 7 13 1 2 | 7 68 | 34273 | 0.076294 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.188763
Printed all double excitations greater than 0.066095
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3065 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.4769 %
Double Excitation Contribution : 94.5231 %
||T1||/||T2|| : 0.2407
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 | | -0.052629 |
| 3 2 | 1 1 | 49 | | -0.052629 |
| 4 1 | 1 3 | 33 | | -0.212705 |
| 4 1 | 3 3 | 35 | | 0.053539 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.697713 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.384878 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.384878 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9147
Printed all single excitations greater than 0.046806
Printed all double excitations greater than 0.194446
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.458465
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.458610 12.479410
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.458610
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.458610 12.479407
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -121.805653951495316
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4794 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2216 %
Double Excitation Contribution : 10.7784 %
||T1||/||T2|| : 2.8771
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 | | 0.940994 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.143407 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.115070 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.115070 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | 0.089951 |
| 4 1 1 1 | 5 13 1 2 | 5 68 | 34271 | -0.087988 |
| 4 1 1 1 | 6 13 1 2 | 6 68 | 34272 | 0.077511 |
| 4 1 1 1 | 7 13 1 2 | 7 68 | 34273 | 0.076249 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.188914
Printed all double excitations greater than 0.065661
*******************************************************************************
--------------------------
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= 0.775210
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4531112574 12.3297845137
2 0.6078902987 16.5415364754
3 0.7341632829 19.9775991648
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -121.811152489158459
@@ 4 2 -121.656373447812896
@@ 4 3 -121.530100463574897
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3298 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9507 %
Double Excitation Contribution (+/-): 0.0727 % / 0.9766 %
||T1||/||T2|| : 9.7111
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 | | 0.988679 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | 0.041111 |
| 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | -0.041134 |
| 4 1 1 1 | 7 13 1 2 | 7 68 | (-) 34273 | -0.031930 |
| 4 1 1 1 | 9 13 1 2 | 9 68 | (-) 34275 | -0.026524 |
| 4 1 1 1 | 10 13 1 2 | 10 68 | (-) 34276 | 0.021831 |
| 4 1 1 1 | 12 13 1 2 | 12 68 | (-) 34278 | -0.026616 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.198948
Printed all double excitations greater than 0.020487
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5415 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.2690 %
Double Excitation Contribution (+/-): 0.2069 % / 97.5241 %
||T1||/||T2|| : 0.1524
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 | | -0.096704 |
| 2 3 | 2 1 | 81 | | 0.036247 |
| 3 2 | 1 1 | 49 | | 0.096704 |
| 3 2 | 2 1 | 50 | | -0.036247 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.693671 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.409669 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.409669 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9155
Printed all single excitations greater than 0.030126
Printed all double excitations greater than 0.197718
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.9776 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.3192 %
Double Excitation Contribution (+/-): 0.2095 % / 93.4713 %
||T1||/||T2|| : 0.2597
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 | | 0.140397 |
| 3 2 | 1 1 | 49 | | 0.140397 |
| 4 1 | 1 3 | 33 | | 0.116975 |
| 4 1 | 2 3 | 34 | | 0.061178 |
| 4 1 | 3 3 | 35 | | 0.064785 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.616501 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.616501 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9062
Printed all single excitations greater than 0.050276
Printed all double excitations greater than 0.193578
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= 0.734163
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.453114 12.329862
2 0.608440 16.556498
3 0.734659 19.991088
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= 0.734659
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.453114 12.329867
2 0.608434 16.556325
3 0.734653 19.990937
Converged root to diff. 0.000006 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -121.529610324738201
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3299 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9523 %
Double Excitation Contribution (+/-): 0.0725 % / 0.9752 %
||T1||/||T2|| : 9.7185
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 | | 0.988687 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | 0.041072 |
| 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | -0.041112 |
| 4 1 1 1 | 7 13 1 2 | 7 68 | (-) 34273 | -0.031913 |
| 4 1 1 1 | 9 13 1 2 | 9 68 | (-) 34275 | -0.026513 |
| 4 1 1 1 | 10 13 1 2 | 10 68 | (-) 34276 | 0.021834 |
| 4 1 1 1 | 12 13 1 2 | 12 68 | (-) 34278 | -0.026616 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.198950
Printed all double excitations greater than 0.020471
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5563 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.2794 %
Double Excitation Contribution (+/-): 0.2068 % / 97.5138 %
||T1||/||T2|| : 0.1527
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 | | -0.096915 |
| 2 3 | 2 1 | 81 | | 0.036368 |
| 3 2 | 1 1 | 49 | | 0.096915 |
| 3 2 | 2 1 | 50 | | -0.036368 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.692936 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.410134 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.410134 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9154
Printed all single excitations greater than 0.030195
Printed all double excitations greater than 0.197707
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.9909 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.3386 %
Double Excitation Contribution (+/-): 0.2090 % / 93.4524 %
||T1||/||T2|| : 0.2601
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 | | 0.140750 |
| 3 2 | 1 1 | 49 | | 0.140750 |
| 4 1 | 1 3 | 33 | | 0.116833 |
| 4 1 | 2 3 | 34 | | 0.061268 |
| 4 1 | 3 3 | 35 | | 0.064868 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.616382 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.616382 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9061
Printed all single excitations greater than 0.050353
Printed all double excitations greater than 0.193558
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= 0.608434
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.453128 12.330248
2 0.610023 16.599560
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= 0.610023
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.453129 12.330262
2 0.610004 16.599056
Converged root to diff. 0.000019 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -121.654259634507397
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3303 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9582 %
Double Excitation Contribution (+/-): 0.0721 % / 0.9697 %
||T1||/||T2|| : 9.7462
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 | | 0.988720 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | 0.040876 |
| 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | -0.041003 |
| 4 1 1 1 | 7 13 1 2 | 7 68 | (-) 34273 | -0.031829 |
| 4 1 1 1 | 9 13 1 2 | 9 68 | (-) 34275 | -0.026443 |
| 4 1 1 1 | 10 13 1 2 | 10 68 | (-) 34276 | 0.021826 |
| 4 1 1 1 | 12 13 1 2 | 12 68 | (-) 34278 | -0.026595 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.198955
Printed all double excitations greater than 0.020414
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5991 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.3108 %
Double Excitation Contribution (+/-): 0.2066 % / 97.4826 %
||T1||/||T2|| : 0.1538
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 | | -0.097542 |
| 2 3 | 2 1 | 81 | | 0.036755 |
| 3 2 | 1 1 | 49 | | 0.097542 |
| 3 2 | 2 1 | 50 | | -0.036755 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.690884 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.411378 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.411378 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9152
Printed all single excitations greater than 0.030403
Printed all double excitations greater than 0.197676
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.453129
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.453149 12.330816
Converged root to diff. -0.000020 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -121.811114593134420
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3308 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9649 %
Double Excitation Contribution (+/-): 0.0715 % / 0.9636 %
||T1||/||T2|| : 9.7780
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 | | 0.988756 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | 0.040661 |
| 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | -0.040883 |
| 4 1 1 1 | 7 13 1 2 | 7 68 | (-) 34273 | -0.031736 |
| 4 1 1 1 | 9 13 1 2 | 9 68 | (-) 34275 | -0.026363 |
| 4 1 1 1 | 10 13 1 2 | 10 68 | (-) 34276 | 0.021812 |
| 4 1 1 1 | 12 13 1 2 | 12 68 | (-) 34278 | -0.026569 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.198962
Printed all double excitations greater than 0.020348
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -121.9168410880
Total MP2 energy: -122.2467048315
Total CC2 energy: -122.2481444871
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2594053 | 7.05878 | 56932.878 | 97.52 |
| ^1A1 | 2 | 0.3333033 | 9.06964 | 73151.623 | 97.72 |
| ^1A1 | 3 | 0.4796895 | 13.05302 | 105279.679 | 97.46 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2399657 | 6.52980 | 52666.388 | 99.50 |
| ^3A1 | 2 | 0.2981749 | 8.11375 | 65441.822 | 99.59 |
| ^3A1 | 3 | 0.4434049 | 12.06566 | 97316.116 | 99.50 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2663099 | 7.24666 | 58448.268 | 96.71 |
| ^1B1 | 2 | 0.4486180 | 12.20752 | 98460.263 | 97.70 |
| ^1B1 | 3 | 0.5346718 | 14.54916 | 117346.893 | 96.65 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2266792 | 6.16826 | 49750.343 | 99.62 |
| ^3B1 | 2 | 0.3772204 | 10.26469 | 82790.300 | 99.52 |
| ^3B1 | 3 | 0.5245622 | 14.27406 | 115128.095 | 99.43 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2663099 | 7.24666 | 58448.268 | 96.71 |
| ^1B2 | 2 | 0.4486180 | 12.20752 | 98460.263 | 97.70 |
| ^1B2 | 3 | 0.5346718 | 14.54916 | 117346.893 | 96.65 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2266792 | 6.16826 | 49750.343 | 99.62 |
| ^3B2 | 2 | 0.3772204 | 10.26469 | 82790.300 | 99.52 |
| ^3B2 | 3 | 0.5245622 | 14.27406 | 115128.095 | 99.43 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4688584 | 12.75829 | 102902.516 | 96.39 |
| ^1A2 | 2 | 0.9165941 | 24.94180 | 201169.159 | 10.86 |
| ^1A2 | 3 | 0.9259620 | 25.19671 | 203225.171 | 94.77 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4555019 | 12.39484 | 99971.108 | 99.56 |
| ^3A2 | 2 | 0.9152078 | 24.90407 | 200864.896 | 27.14 |
| ^3A2 | 3 | 0.9260619 | 25.19943 | 203247.089 | 98.09 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -121.9887392034
2 ^1A1 -121.9148411641
3 ^1A1 -121.7684549703
1 ^3A1 -122.0081787631
2 ^3A1 -121.9499696031
3 ^3A1 -121.8047396311
1 ^1B1 -121.9818345815
2 ^1B1 -121.7995265157
3 ^1B1 -121.7134726945
1 ^3B1 -122.0214652438
2 ^3B1 -121.8709241227
3 ^3B1 -121.7235822841
1 ^1B2 -121.9818345815
2 ^1B2 -121.7995265157
3 ^1B2 -121.7134726945
1 ^3B2 -122.0214652438
2 ^3B2 -121.8709241227
3 ^3B2 -121.7235822841
1 ^1A2 -121.7792861196
2 ^1A2 -121.3315503467
3 ^1A2 -121.3221824681
1 ^3A2 -121.7926425971
2 ^3A2 -121.3329366726
3 ^3A2 -121.3220826029
Total SCF energy: -121.9168410880
Total RSTAR energy: -122.2481444871
Total CCSD energy: -122.2560150040
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2584569 | 7.03297 | 56724.730 | 96.13 |
| ^1A1 | 2 | 0.3302333 | 8.98610 | 72477.823 | 95.87 |
| ^1A1 | 3 | 0.4768452 | 12.97562 | 104655.430 | 95.54 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2404658 | 6.54341 | 52776.138 | 99.26 |
| ^3A1 | 2 | 0.2983360 | 8.11813 | 65477.176 | 99.32 |
| ^3A1 | 3 | 0.4428560 | 12.05073 | 97195.666 | 99.17 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2638180 | 7.17885 | 57901.365 | 94.78 |
| ^1B1 | 2 | 0.4470588 | 12.16509 | 98118.073 | 96.26 |
| ^1B1 | 3 | 0.5305673 | 14.43747 | 116446.069 | 93.70 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2267064 | 6.16899 | 49756.300 | 99.34 |
| ^3B1 | 2 | 0.3764586 | 10.24396 | 82623.117 | 99.17 |
| ^3B1 | 3 | 0.5219381 | 14.20266 | 114552.179 | 98.93 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2638180 | 7.17885 | 57901.365 | 94.78 |
| ^1B2 | 2 | 0.4470588 | 12.16509 | 98118.073 | 96.26 |
| ^1B2 | 3 | 0.5305673 | 14.43747 | 116446.069 | 93.70 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2267064 | 6.16899 | 49756.300 | 99.34 |
| ^3B2 | 2 | 0.3764586 | 10.24396 | 82623.117 | 99.17 |
| ^3B2 | 3 | 0.5219381 | 14.20266 | 114552.179 | 98.93 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4608709 | 12.54094 | 101149.478 | 91.52 |
| ^1A2 | 2 | 0.6755458 | 18.38254 | 148265.163 | 4.52 |
| ^1A2 | 3 | 0.8257137 | 22.46881 | 181223.218 | 4.71 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4531162 | 12.32992 | 99447.505 | 99.10 |
| ^3A2 | 2 | 0.6508921 | 17.71168 | 142854.305 | 3.25 |
| ^3A2 | 3 | 0.7752098 | 21.09453 | 170138.893 | 8.80 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -121.9975581145
2 ^1A1 -121.9257817397
3 ^1A1 -121.7791697729
1 ^3A1 -122.0155492257
2 ^3A1 -121.9576790369
3 ^3A1 -121.8131589605
1 ^1B1 -121.9921969695
2 ^1B1 -121.8089561662
3 ^1B1 -121.7254476681
1 ^3B1 -122.0293086182
2 ^3B1 -121.8795563785
3 ^3B1 -121.7340768682
1 ^1B2 -121.9921969695
2 ^1B2 -121.8089561662
3 ^1B2 -121.7254476681
1 ^3B2 -122.0293086182
2 ^3B2 -121.8795563785
3 ^3B2 -121.7340768682
1 ^1A2 -121.7951440667
2 ^1A2 -121.5804692097
3 ^1A2 -121.4303012609
1 ^3A2 -121.8028988276
2 ^3A2 -121.6051228907
3 ^3A2 -121.4808051614
Total SCF energy: -121.9168410880
Total RSTAR energy: -122.2560150040
Total CC3 energy: -122.2642637465
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2577165 | 7.01282 | 56562.228 | 95.52 |
| ^1A1 | 2 | 0.3292847 | 8.96029 | 72269.646 | 95.48 |
| ^1A1 | 3 | 0.4757673 | 12.94629 | 104418.858 | 94.83 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2404001 | 6.54162 | 52761.717 | 99.14 |
| ^3A1 | 2 | 0.2987975 | 8.13069 | 65578.474 | 99.23 |
| ^3A1 | 3 | 0.4426772 | 12.04586 | 97156.422 | 99.03 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2631206 | 7.15988 | 57748.292 | 94.14 |
| ^1B1 | 2 | 0.4461873 | 12.14137 | 97926.795 | 95.77 |
| ^1B1 | 3 | 0.5292087 | 14.40050 | 116147.880 | 92.36 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2270679 | 6.17883 | 49835.652 | 99.26 |
| ^3B1 | 2 | 0.3765028 | 10.24516 | 82632.811 | 99.04 |
| ^3B1 | 3 | 0.5214591 | 14.18962 | 114447.038 | 98.74 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2631206 | 7.15988 | 57748.292 | 94.14 |
| ^1B2 | 2 | 0.4461873 | 12.14137 | 97926.795 | 95.77 |
| ^1B2 | 3 | 0.5292087 | 14.40050 | 116147.880 | 92.36 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2270679 | 6.17883 | 49835.652 | 99.26 |
| ^3B2 | 2 | 0.3765028 | 10.24516 | 82632.811 | 99.04 |
| ^3B2 | 3 | 0.5214591 | 14.18962 | 114447.038 | 98.74 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4586098 | 12.47941 | 100653.215 | 89.22 |
| ^1A2 | 2 | 0.6360030 | 17.30652 | 139586.523 | 5.48 |
| ^1A2 | 3 | 0.7810489 | 21.25342 | 171420.408 | 3.85 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4531492 | 12.33082 | 99454.742 | 98.96 |
| ^3A2 | 2 | 0.6100041 | 16.59906 | 133880.426 | 2.31 |
| ^3A2 | 3 | 0.7346534 | 19.99094 | 161237.787 | 6.34 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -122.0065472703
2 ^1A1 -121.9349790071
3 ^1A1 -121.7884964175
1 ^3A1 -122.0238636730
2 ^3A1 -121.9654662328
3 ^3A1 -121.8215865108
1 ^1B1 -122.0011431674
2 ^1B1 -121.8180764331
3 ^1B1 -121.7350550602
1 ^3B1 -122.0371958066
2 ^3B1 -121.8877609551
3 ^3B1 -121.7428046666
1 ^1B2 -122.0011431674
2 ^1B2 -121.8180764331
3 ^1B2 -121.7350550602
1 ^3B2 -122.0371958066
2 ^3B2 -121.8877609551
3 ^3B2 -121.7428046666
1 ^1A2 -121.8056539515
2 ^1A2 -121.6282607455
3 ^1A2 -121.4832148904
1 ^3A2 -121.8111145931
2 ^3A2 -121.6542596345
3 ^3A2 -121.5296103247
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 35545.152 8949.808
Date and time (Linux) : Wed Jan 22 13:53:04 2020
Host name : nazare089.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 9 hours 52 minutes 32 seconds
Total wall time used in DALTON: 2 hours 29 minutes 13 seconds
Date and time (Linux) : Wed Jan 22 13:53:04 2020
Host name : nazare089.cluster
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